------- Ca122.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45114E+00 :EFG001: EFG = 2.00618 *10**21 V / m**2 V20 TOT/SRF= 1.73740 -0.02462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00309 0.00000 0.00000 -1.00309 0.00000 0.00000 0.00000 -1.00309 0.00000 0.00000 -1.00309 0.00000 0.00000 0.00000 2.00618 0.00000 0.00000 2.00618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66233 *10**21 V / m**2 V20 TOT/SRF= 2.30564 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33116 0.00000 0.00000 -1.33116 0.00000 0.00000 0.00000 -1.33116 0.00000 0.00000 -1.33116 0.00000 0.00000 0.00000 2.66233 0.00000 0.00000 2.66233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82639 *10**21 V / m**2 V20 TOT/SRF= -0.71568 -0.04079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41320 0.00000 0.00000 0.41320 0.00000 0.00000 0.00000 0.41320 0.00000 0.00000 0.41320 0.00000 0.00000 0.00000 -0.82639 0.00000 0.00000 -0.82639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.837 0.000 0.000 -344.837 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163062E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938019E-02 :DEN : DENSITY INTEGRALS = -6541.712021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08500 -0.08500 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74718 -0.08500 -0.66219 v5,v5c,v5x -0.74718 -0.08500 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99549 -0.76654 v5,v5c,v5x -1.76203 -0.99549 -0.76654 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251160 -3.4251160 -3.4187608 -3.4186243 -3.4186243 :EIG00006: -3.4173236 -2.4782312 -2.0548232 -2.0548232 -2.0547031 :EIG00011: -2.0547031 -2.0546469 -2.0537812 -2.0533592 -2.0533219 :EIG00016: -2.0525146 -2.0522549 -1.0825500 -1.0825500 -1.0812921 :EIG00021: -0.3961882 -0.2535281 0.0990816 0.2383801 0.2509986 :EIG00026: 0.2509986 0.3007930 0.3413119 0.3413119 0.4097776 :EIG00031: 0.4167080 0.4629357 0.4817947 0.4817947 0.5103893 :EIG00036: 0.6162955 0.6657419 0.6657419 0.7163320 0.7707416 :EIG00041: 0.8424159 0.8548089 0.8590928 0.8877685 0.8877685 :EIG00046: 0.9090588 1.1133072 1.1964922 1.1964922 1.2129990 :EIG00051: 1.2539229 1.2539229 1.4579312 1.4732260 1.4738456 :EIG00056: 1.4738456 1.4877072 1.5587290 1.6444139 1.6868853 :EIG00061: 1.8240624 1.8338833 1.8985543 1.8985543 1.9211233 :EIG00066: 1.9211233 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250999 0.282423 2.00000000 :BAN00027: 27 0.263169 0.309415 2.00000000 :BAN00028: 28 0.294307 0.341312 2.00000000 :BAN00029: 29 0.314188 0.374295 2.00000000 :BAN00030: 30 0.349239 0.414319 2.00000000 :BAN00031: 31 0.353585 0.463060 2.00000000 :BAN00032: 32 0.396264 0.470907 2.00000000 :BAN00033: 33 0.402996 0.485121 1.96450661 :BAN00034: 34 0.427688 0.515597 1.74949518 :BAN00035: 35 0.441774 0.567808 0.27605894 :BAN00036: 36 0.465452 0.631809 0.00993926 :BAN00037: 37 0.529130 0.673305 0.00000000 :BAN00038: 38 0.534060 0.737298 0.00000000 :BAN00039: 39 0.675725 0.800609 0.00000000 :BAN00040: 40 0.727982 0.839276 0.00000000 :BAN00041: 41 0.789182 0.889442 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56856 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.113933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4028 6.4683 6.2038 0.0310 2.1358 4.3324 0.0000 1.2556 1.2785 1.1938 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.2191 0.3989 0.2545 6.1254 0.3949 0.0241 0.3069 :VZZ001: EFG INSIDE SPHERE 1 = 2.294353 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.696192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1496 1.516910.0172 0.0103 0.4937 1.0232 0.0000 2.0057 2.0044 2.0031 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0913 0.2859 1.5047 0.2549 0.0642 0.3747 0.0100 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.690722 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.287730 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0571 5.9195 0.2997 0.0100 1.9738 3.9457 0.0000 0.0538 0.0647 0.0456 0.1355 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0705 0.2429 0.1007 0.2674 0.2920 0.3424 0.0093 0.3232 :VZZ003: EFG INSIDE SPHERE 3 = -0.665736 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.692435841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318313275 Ry :2S 001: 2S -59.244623119 Ry :2PP001: 2P* -50.946622194 Ry :2P 001: 2P -50.029217753 Ry :3S 001: 3S -5.913904268 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.091 0.000 0.000 261.091 :1S 002: 1S -860.156906599 Ry :2S 002: 2S -108.289613028 Ry :2PP002: 2P* -96.646120202 Ry :2P 002: 2P -93.958842097 Ry :3S 002: 3S -13.047697587 Ry :3PP002: 3P* -9.136706746 Ry :3P 002: 3P -8.767694380 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255774304 Ry :2S 003: 2S -29.454305636 Ry :2PP003: 2P* -23.783539731 Ry :2P 003: 2P -23.512470829 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.027602 0.000000 14883.071728 14889.099330 :RTO002: 2 39.398201 0.000000 34991.530717 35030.928918 :RTO003: 3 61.098081 0.000000 6037.129568 6098.227650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0919599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1130366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6951594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2877304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902370 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0044969 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0058885 :DIS : CHARGE DISTANCE ( 0.0119076 for atom 1 spin 1) 0.0077395 :BIG check (qbig,qrms,qtot) 0.397D-02 0.599D-02 0.774D-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 10.01579 DISTAN 0.0016656 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0031393 :REDuction and DMIX in Broyd: 1.0846 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.978894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.746 0.000 0.000 -83.746 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.746 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 2.01149 *10**21 V / m**2 V20 TOT/SRF= 1.74200 -0.02494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00575 0.00000 0.00000 -1.00575 0.00000 0.00000 0.00000 -1.00575 0.00000 0.00000 -1.00575 0.00000 0.00000 0.00000 2.01149 0.00000 0.00000 2.01149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66282 *10**21 V / m**2 V20 TOT/SRF= 2.30607 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33141 0.00000 0.00000 -1.33141 0.00000 0.00000 0.00000 -1.33141 0.00000 0.00000 -1.33141 0.00000 0.00000 0.00000 2.66282 0.00000 0.00000 2.66282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37904E+00 :EFG003: EFG = -0.82314 *10**21 V / m**2 V20 TOT/SRF= -0.71286 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41157 0.00000 0.00000 0.41157 0.00000 0.00000 0.00000 0.41157 0.00000 0.00000 0.41157 0.00000 0.00000 0.00000 -0.82314 0.00000 0.00000 -0.82314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.981 0.000 0.000 -352.981 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162590E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331357E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331357E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932291E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932291E-02 :DEN : DENSITY INTEGRALS = -6541.696165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08458 -0.08458 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74682 -0.08458 -0.66224 v5,v5c,v5x -0.74682 -0.08458 -0.66224 :VZERY:v0,v0c,v0x -1.76206 -0.99551 -0.76655 v5,v5c,v5x -1.76206 -0.99551 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256394 -3.4256394 -3.4193045 -3.4191493 -3.4191493 :EIG00006: -3.4178678 -2.4778779 -2.0547530 -2.0547530 -2.0546330 :EIG00011: -2.0546330 -2.0545759 -2.0537106 -2.0532900 -2.0532526 :EIG00016: -2.0524449 -2.0521852 -1.0821888 -1.0821888 -1.0809843 :EIG00021: -0.3962470 -0.2535807 0.0990477 0.2380831 0.2507035 :EIG00026: 0.2507035 0.3003318 0.3410786 0.3410786 0.4094552 :EIG00031: 0.4162799 0.4624376 0.4814594 0.4814594 0.5098866 :EIG00036: 0.6165384 0.6656397 0.6656397 0.7163452 0.7706773 :EIG00041: 0.8427507 0.8546165 0.8593221 0.8879597 0.8879597 :EIG00046: 0.9088491 1.1133584 1.1964271 1.1964271 1.2130224 :EIG00051: 1.2539025 1.2539025 1.4579014 1.4732112 1.4738233 :EIG00056: 1.4738233 1.4876768 1.5586109 1.6443819 1.6871016 :EIG00061: 1.8240132 1.8338359 1.8985902 1.8985902 1.9211083 :EIG00066: 1.9211083 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250704 0.282331 2.00000000 :BAN00027: 27 0.262915 0.308959 2.00000000 :BAN00028: 28 0.294130 0.341079 2.00000000 :BAN00029: 29 0.313915 0.373837 2.00000000 :BAN00030: 30 0.348845 0.413899 2.00000000 :BAN00031: 31 0.353199 0.462561 2.00000000 :BAN00032: 32 0.395914 0.470850 2.00000000 :BAN00033: 33 0.402538 0.484769 1.96497395 :BAN00034: 34 0.427328 0.515381 1.74976224 :BAN00035: 35 0.441304 0.567567 0.27598868 :BAN00036: 36 0.465325 0.632001 0.00926651 :BAN00037: 37 0.528707 0.673204 0.00000000 :BAN00038: 38 0.533635 0.737189 0.00000000 :BAN00039: 39 0.675679 0.800597 0.00000000 :BAN00040: 40 0.728169 0.839334 0.00000000 :BAN00041: 41 0.789274 0.889619 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97365 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56821 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.117719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4029 6.4683 6.2074 0.0310 2.1358 4.3325 0.0000 1.2564 1.2794 1.1941 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.2189 0.3989 0.2543 6.1289 0.3944 0.0241 0.3066 :VZZ001: EFG INSIDE SPHERE 1 = 2.280771 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.695206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1495 1.516110.0171 0.0103 0.4933 1.0228 0.0000 2.0056 2.0044 2.0031 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0914 0.2857 1.5038 0.2548 0.0642 0.3742 0.0100 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.713558 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.286351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0570 5.9194 0.2986 0.0100 1.9737 3.9456 0.0000 0.0536 0.0645 0.0452 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8187 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.2426 0.1006 0.2671 0.2909 0.3419 0.0093 0.3229 :VZZ003: EFG INSIDE SPHERE 3 = -0.664806 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.702114082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318914321 Ry :2S 001: 2S -59.245221988 Ry :2PP001: 2P* -50.947222116 Ry :2P 001: 2P -50.029817564 Ry :3S 001: 3S -5.914442875 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.738 0.000 0.000 265.738 :1S 002: 1S -860.156805841 Ry :2S 002: 2S -108.289522706 Ry :2PP002: 2P* -96.646028311 Ry :2P 002: 2P -93.958750417 Ry :3S 002: 3S -13.047623836 Ry :3PP002: 3P* -9.136633410 Ry :3P 002: 3P -8.767621446 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255365190 Ry :2S 003: 2S -29.453904691 Ry :2PP003: 2P* -23.783137596 Ry :2P 003: 2P -23.512068785 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.029312 0.000000 14883.073328 14889.102641 :RTO002: 2 39.395021 0.000000 34991.530007 35030.925028 :RTO003: 3 61.094562 0.000000 6037.129408 6098.223971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0877387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1168226 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6941737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2863510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0099683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0047681 :DIS : CHARGE DISTANCE ( 0.0099683 for atom 1 spin 1) 0.0063359 :BIG check (qbig,qrms,qtot) 0.332D-02 0.496D-02 0.634D-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 10.01589 DISTAN 0.0015041 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0027626 :REDuction and DMIX in Broyd: 1.0874 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8916 Expected 1.0000 Next 0.9233 All 0.8812 :INFO : Bounds 0.284D-01 0.200D+00 0.108D+00 0.284D-01 :DIRM : MEMORY 1/8 RESCALE 4.175 RED 0.892 PRED 1.000 NEXT 0.923 :INFO : DMIXM and Projections 0.284D-01 0.923D+00 :DIRP : |BROYD|= 0.192D-02 |PRATT|= 0.868D-03 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.814D-02 |PRATT|= 0.368D-02 ANGLE= 1.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0822220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.243 0.000 0.000 -87.243 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.243 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.243000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45020E+00 :EFG001: EFG = 2.02381 *10**21 V / m**2 V20 TOT/SRF= 1.75267 -0.02559 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01191 0.00000 0.00000 -1.01191 0.00000 0.00000 0.00000 -1.01191 0.00000 0.00000 -1.01191 0.00000 0.00000 0.00000 2.02381 0.00000 0.00000 2.02381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.66561 *10**21 V / m**2 V20 TOT/SRF= 2.30848 0.00760 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33280 0.00000 0.00000 -1.33280 0.00000 0.00000 0.00000 -1.33280 0.00000 0.00000 -1.33280 0.00000 0.00000 0.00000 2.66561 0.00000 0.00000 2.66561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37959E+00 :EFG003: EFG = -0.81520 *10**21 V / m**2 V20 TOT/SRF= -0.70598 -0.03966 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40760 0.00000 0.00000 0.40760 0.00000 0.00000 0.00000 0.40760 0.00000 0.00000 0.40760 0.00000 0.00000 0.00000 -0.81520 0.00000 0.00000 -0.81520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 369.583 0.000 0.000 -369.583 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327704E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327704E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919744E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919744E-02 :DEN : DENSITY INTEGRALS = -6541.674045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08374 -0.08374 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74610 -0.08374 -0.66236 v5,v5c,v5x -0.74610 -0.08374 -0.66236 :VZERY:v0,v0c,v0x -1.76210 -0.99554 -0.76656 v5,v5c,v5x -1.76210 -0.99554 -0.76656 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4265122 -3.4265122 -3.4202318 -3.4200205 -3.4200205 :EIG00006: -3.4187951 -2.4771780 -2.0546276 -2.0546276 -2.0545079 :EIG00011: -2.0545079 -2.0544494 -2.0535848 -2.0531662 -2.0531287 :EIG00016: -2.0523204 -2.0520608 -1.0814686 -1.0814686 -1.0803786 :EIG00021: -0.3963693 -0.2536896 0.0989941 0.2375521 0.2501784 :EIG00026: 0.2501784 0.2995262 0.3406542 0.3406542 0.4089101 :EIG00031: 0.4155388 0.4615878 0.4808740 0.4808740 0.5090382 :EIG00036: 0.6170264 0.6654918 0.6654918 0.7163667 0.7705749 :EIG00041: 0.8434212 0.8542758 0.8597801 0.8883416 0.8883416 :EIG00046: 0.9084677 1.1134679 1.1963063 1.1963063 1.2130858 :EIG00051: 1.2538668 1.2538668 1.4578464 1.4731745 1.4737966 :EIG00056: 1.4737966 1.4876229 1.5584040 1.6443360 1.6875411 :EIG00061: 1.8239133 1.8337418 1.8986673 1.8986673 1.9210853 :EIG00066: 1.9210853 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250178 0.282043 2.00000000 :BAN00027: 27 0.262457 0.308163 2.00000000 :BAN00028: 28 0.293822 0.340654 2.00000000 :BAN00029: 29 0.313539 0.373041 2.00000000 :BAN00030: 30 0.348146 0.413173 2.00000000 :BAN00031: 31 0.352504 0.461710 2.00000000 :BAN00032: 32 0.395314 0.470769 2.00000000 :BAN00033: 33 0.401745 0.484156 1.96582527 :BAN00034: 34 0.426714 0.515022 1.75024620 :BAN00035: 35 0.440493 0.567163 0.27580282 :BAN00036: 36 0.465115 0.632399 0.00812571 :BAN00037: 37 0.527993 0.673058 0.00000000 :BAN00038: 38 0.532916 0.737010 0.00000000 :BAN00039: 39 0.675610 0.800594 0.00000000 :BAN00040: 40 0.728559 0.839470 0.00000000 :BAN00041: 41 0.789471 0.889977 0.00000000 Energy to separate low and high energystates: 0.04899 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97312 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.124341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4685 6.2136 0.0310 2.1359 4.3326 0.0000 1.2578 1.2809 1.1947 2.4804 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3375 6.0696 -3.3798 0.0786 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3070 0.2186 0.3989 0.2539 6.1350 0.3937 0.0241 0.3061 :VZZ001: EFG INSIDE SPHERE 1 = 2.251184 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.693506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1494 1.514610.0171 0.0103 0.4927 1.0219 0.0000 2.0056 2.0043 2.0031 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0578 -0.2943 0.0124 -0.4399 9.9529 -2.0536 0.0003 -2.1663 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0916 0.2852 1.5022 0.2544 0.0641 0.3734 0.0100 0.3946 :VZZ002: EFG INSIDE SPHERE 2 = 2.753969 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.283824 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0568 5.9191 0.2965 0.0100 1.9736 3.9454 0.0000 0.0532 0.0642 0.0446 0.1346 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4701 5.8187 -1.0807 0.0076 -0.2891 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0702 0.2422 0.1004 0.2667 0.2889 0.3412 0.0092 0.3225 :VZZ003: EFG INSIDE SPHERE 3 = -0.662629 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717959188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319779238 Ry :2S 001: 2S -59.246109867 Ry :2PP001: 2P* -50.948106637 Ry :2P 001: 2P -50.030702386 Ry :3S 001: 3S -5.915342454 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 275.250 0.000 0.000 275.250 :1S 002: 1S -860.156624152 Ry :2S 002: 2S -108.289361078 Ry :2PP002: 2P* -96.645863744 Ry :2P 002: 2P -93.958586248 Ry :3S 002: 3S -13.047491748 Ry :3PP002: 3P* -9.136502103 Ry :3P 002: 3P -8.767490869 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254562263 Ry :2S 003: 2S -29.453114462 Ry :2PP003: 2P* -23.782345420 Ry :2P 003: 2P -23.511276762 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.032861 0.000000 14883.073660 14889.106522 :RTO002: 2 39.389530 0.000000 34991.528670 35030.918199 :RTO003: 3 61.095449 0.000000 6037.129136 6098.224585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0804216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1234449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6924735 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2838242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0822220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0027016 :DIS : CHARGE DISTANCE ( 0.0077897 for atom 1 spin 1) 0.0043631 :BIG check (qbig,qrms,qtot) 0.260D-02 0.367D-02 0.436D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01609 DISTAN 0.0012102 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0023955 :REDuction and DMIX in Broyd: 1.0913 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8365 Expected 0.9233 Next 0.8756 All 0.8637 :INFO : Bounds 0.328D-01 0.200D+00 0.114D+00 0.328D-01 :DIRM : MEMORY 2/8 RESCALE 4.217 RED 0.836 PRED 0.923 NEXT 0.876 :INFO : DMIXM and Projections 0.328D-01 0.876D+00 :DIRP : |BROYD|= 0.277D-02 |PRATT|= 0.817D-03 ANGLE= 1.7 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.368D-02 ANGLE= 3.4 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0823541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1276965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907841 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 94.333 0.000 0.000 -94.333 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -94.333 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -94.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44957E+00 :EFG001: EFG = 2.04133 *10**21 V / m**2 V20 TOT/SRF= 1.76784 -0.02625 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02066 0.00000 0.00000 -1.02066 0.00000 0.00000 0.00000 -1.02066 0.00000 0.00000 -1.02066 0.00000 0.00000 0.00000 2.04133 0.00000 0.00000 2.04133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67537 *10**21 V / m**2 V20 TOT/SRF= 2.31694 0.00756 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33768 0.00000 0.00000 -1.33768 0.00000 0.00000 0.00000 -1.33768 0.00000 0.00000 -1.33768 0.00000 0.00000 0.00000 2.67537 0.00000 0.00000 2.67537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38009E+00 :EFG003: EFG = -0.80197 *10**21 V / m**2 V20 TOT/SRF= -0.69452 -0.03875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40098 0.00000 0.00000 0.40098 0.00000 0.00000 0.00000 0.40098 0.00000 0.00000 0.40098 0.00000 0.00000 0.00000 -0.80197 0.00000 0.00000 -0.80197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 385.796 0.000 0.000 -385.796 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4322666E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4322666E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5903720E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5903720E-02 :DEN : DENSITY INTEGRALS = -6541.682429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08290 -0.08290 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74542 -0.08290 -0.66252 v5,v5c,v5x -0.74542 -0.08290 -0.66252 :VZERY:v0,v0c,v0x -1.76211 -0.99554 -0.76657 v5,v5c,v5x -1.76211 -0.99554 -0.76657 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4267588 -3.4267588 -3.4205877 -3.4202654 -3.4202654 :EIG00006: -3.4191508 -2.4765519 -2.0545622 -2.0545622 -2.0544427 :EIG00011: -2.0544427 -2.0543838 -2.0535199 -2.0531005 -2.0530629 :EIG00016: -2.0522543 -2.0519948 -1.0808137 -1.0808137 -1.0798586 :EIG00021: -0.3964949 -0.2538013 0.0989931 0.2372680 0.2499066 :EIG00026: 0.2499066 0.2991673 0.3404042 0.3404042 0.4087261 :EIG00031: 0.4152267 0.4612805 0.4806049 0.4806049 0.5087685 :EIG00036: 0.6174840 0.6655346 0.6655346 0.7163687 0.7705673 :EIG00041: 0.8440414 0.8540993 0.8601968 0.8886892 0.8886892 :EIG00046: 0.9082391 1.1135928 1.1962261 1.1962261 1.2131965 :EIG00051: 1.2538507 1.2538507 1.4578077 1.4731174 1.4738278 :EIG00056: 1.4738278 1.4875923 1.5583087 1.6443550 1.6879670 :EIG00061: 1.8238118 1.8336551 1.8987538 1.8987538 1.9210834 :EIG00066: 1.9210834 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249907 0.281887 2.00000000 :BAN00027: 27 0.262196 0.307809 2.00000000 :BAN00028: 28 0.293687 0.340404 2.00000000 :BAN00029: 29 0.313359 0.372699 2.00000000 :BAN00030: 30 0.347792 0.412870 2.00000000 :BAN00031: 31 0.352114 0.461401 2.00000000 :BAN00032: 32 0.395089 0.470796 2.00000000 :BAN00033: 33 0.401408 0.483878 1.96635269 :BAN00034: 34 0.426494 0.514930 1.75051251 :BAN00035: 35 0.440161 0.567043 0.27545838 :BAN00036: 36 0.465060 0.632812 0.00767642 :BAN00037: 37 0.527757 0.673099 0.00000000 :BAN00038: 38 0.532672 0.736973 0.00000000 :BAN00039: 39 0.675619 0.800656 0.00000000 :BAN00040: 40 0.728963 0.839667 0.00000000 :BAN00041: 41 0.789695 0.890317 0.00000000 Energy to separate low and high energystates: 0.04899 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97293 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56740 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4033 6.4688 6.2162 0.0310 2.1359 4.3328 0.0000 1.2585 1.2814 1.1945 2.4818 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0963 -0.3376 6.0697 -3.3801 0.0788 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3070 0.2185 0.3991 0.2537 6.1375 0.3934 0.0241 0.3059 :VZZ001: EFG INSIDE SPHERE 1 = 2.211479 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1494 1.513910.0171 0.0103 0.4924 1.0216 0.0000 2.0056 2.0043 2.0031 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0575 -0.2944 0.0125 -0.4391 9.9529 -2.0536 0.0003 -2.1655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0919 0.2848 1.5015 0.2542 0.0641 0.3730 0.0100 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.774149 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.282196 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0567 5.9189 0.2952 0.0100 1.9736 3.9453 0.0000 0.0529 0.0639 0.0442 0.1342 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4695 5.8186 -1.0801 0.0076 -0.2891 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0701 0.2420 0.1003 0.2665 0.2877 0.3408 0.0092 0.3224 :VZZ003: EFG INSIDE SPHERE 3 = -0.659419 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721391165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319646243 Ry :2S 001: 2S -59.246010607 Ry :2PP001: 2P* -50.947996680 Ry :2P 001: 2P -50.030593492 Ry :3S 001: 3S -5.915602467 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 284.685 0.000 0.000 284.685 :1S 002: 1S -860.156522955 Ry :2S 002: 2S -108.289275845 Ry :2PP002: 2P* -96.645776493 Ry :2P 002: 2P -93.958499275 Ry :3S 002: 3S -13.047420663 Ry :3PP002: 3P* -9.136431588 Ry :3P 002: 3P -8.767420755 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253865571 Ry :2S 003: 2S -29.452421866 Ry :2PP003: 2P* -23.781652012 Ry :2P 003: 2P -23.510583436 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.036466 0.000000 14883.066588 14889.103054 :RTO002: 2 39.387387 0.000000 34991.527718 35030.915105 :RTO003: 3 61.090242 0.000000 6037.128971 6098.219213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1265445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2821955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0823541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1276965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907841 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0063402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013508 :DIS : CHARGE DISTANCE ( 0.0063402 for atom 1 spin 1) 0.0032218 :BIG check (qbig,qrms,qtot) 0.211D-02 0.290D-02 0.322D-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 10.01629 DISTAN 0.0009595 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0021029 :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8364 Expected 0.8756 Next 0.4450 All 0.8737 :INFO : Bounds 0.376D-01 0.200D+00 0.225D+00 0.376D-01 :DIRM : MEMORY 3/8 RESCALE 4.289 RED 0.836 PRED 0.876 NEXT 0.445 :INFO : DMIXM and Projections 0.376D-01 0.445D+00 :DIRP : |BROYD|= 0.111D-01 |PRATT|= 0.754D-03 ANGLE= 2.7 DEGREES :DIRB : |BROYD|= 0.539D-01 |PRATT|= 0.369D-02 ANGLE= 2.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816781 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6913072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2816422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982127 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 101.111 0.000 0.000 -101.111 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -101.111 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -101.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44768E+00 :EFG001: EFG = 2.10471 *10**21 V / m**2 V20 TOT/SRF= 1.82273 -0.02821 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.05235 0.00000 0.00000 -1.05235 0.00000 0.00000 0.00000 -1.05235 0.00000 0.00000 -1.05235 0.00000 0.00000 0.00000 2.10471 0.00000 0.00000 2.10471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19973E+00 :EFG002: EFG = 2.72400 *10**21 V / m**2 V20 TOT/SRF= 2.35905 0.00749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.36200 0.00000 0.00000 -1.36200 0.00000 0.00000 0.00000 -1.36200 0.00000 0.00000 -1.36200 0.00000 0.00000 0.00000 2.72400 0.00000 0.00000 2.72400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38150E+00 :EFG003: EFG = -0.74608 *10**21 V / m**2 V20 TOT/SRF= -0.64612 -0.03563 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.37304 0.00000 0.00000 0.37304 0.00000 0.00000 0.00000 0.37304 0.00000 0.00000 0.37304 0.00000 0.00000 0.00000 -0.74608 0.00000 0.00000 -0.74608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 432.528 0.000 0.000 -432.528 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4302454E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4302454E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5845698E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5845698E-02 :DEN : DENSITY INTEGRALS = -6541.778326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08041 -0.08041 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74347 -0.08041 -0.66306 v5,v5c,v5x -0.74347 -0.08041 -0.66306 :VZERY:v0,v0c,v0x -1.76205 -0.99549 -0.76656 v5,v5c,v5x -1.76205 -0.99549 -0.76656 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.4975 E(BOTTOM)= -2.625 E(TOP)= -2.370 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4260902 -3.4260902 -3.4203940 -3.4195833 -3.4195833 :EIG00006: -3.4189546 -2.4748663 -2.0544589 -2.0544589 -2.0543398 :EIG00011: -2.0543398 -2.0542827 -2.0534209 -2.0529907 -2.0529526 :EIG00016: -2.0521440 -2.0518847 -1.0790114 -1.0790114 -1.0785181 :EIG00021: -0.3968709 -0.2541281 0.0991127 0.2369656 0.2496538 :EIG00026: 0.2496538 0.2990919 0.3400461 0.3400461 0.4089715 :EIG00031: 0.4152370 0.4615735 0.4804939 0.4804939 0.5092621 :EIG00036: 0.6187920 0.6660942 0.6660942 0.7163316 0.7707692 :EIG00041: 0.8457850 0.8539339 0.8613434 0.8896429 0.8896429 :EIG00046: 0.9078893 1.1139961 1.1960815 1.1960815 1.2136399 :EIG00051: 1.2538487 1.2538487 1.4577273 1.4729047 1.4740520 :EIG00056: 1.4740520 1.4875526 1.5582771 1.6445611 1.6892111 :EIG00061: 1.8234984 1.8333984 1.8990364 1.8990364 1.9211175 :EIG00066: 1.9211175 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249654 0.281755 2.00000000 :BAN00027: 27 0.261853 0.307734 2.00000000 :BAN00028: 28 0.293670 0.340046 2.00000000 :BAN00029: 29 0.313207 0.372683 2.00000000 :BAN00030: 30 0.347497 0.412957 2.00000000 :BAN00031: 31 0.351613 0.461694 2.00000000 :BAN00032: 32 0.395248 0.471118 2.00000000 :BAN00033: 33 0.401410 0.483788 1.96725137 :BAN00034: 34 0.426703 0.515247 1.75087454 :BAN00035: 35 0.440221 0.567323 0.27408284 :BAN00036: 36 0.465255 0.634082 0.00780260 :BAN00037: 37 0.528119 0.673645 0.00000000 :BAN00038: 38 0.532998 0.737182 0.00000000 :BAN00039: 39 0.675828 0.800979 0.00000000 :BAN00040: 40 0.730210 0.840393 0.00000000 :BAN00041: 41 0.790427 0.891288 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97309 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128958 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4039 6.4699 6.2159 0.0310 2.1362 4.3337 0.0000 1.2594 1.2808 1.1925 2.4832 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0966 -0.3381 6.0700 -3.3794 0.0790 -0.3280 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3073 0.2183 0.4000 0.2535 6.1369 0.3933 0.0241 0.3059 :VZZ001: EFG INSIDE SPHERE 1 = 2.062757 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.693012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1494 1.513910.0172 0.0103 0.4923 1.0216 0.0000 2.0057 2.0044 2.0031 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0569 -0.2947 0.0127 -0.4371 9.9529 -2.0535 0.0003 -2.1640 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0925 0.2843 1.5012 0.2541 0.0643 0.3726 0.0100 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.789670 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279304 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0564 5.9185 0.2930 0.0100 1.9735 3.9450 0.0000 0.0526 0.0634 0.0435 0.1335 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4678 5.8184 -1.0784 0.0075 -0.2894 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0699 0.2420 0.1001 0.2664 0.2855 0.3407 0.0092 0.3225 :VZZ003: EFG INSIDE SPHERE 3 = -0.647191 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.703239088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316956278 Ry :2S 001: 2S -59.243467782 Ry :2PP001: 2P* -50.945402273 Ry :2P 001: 2P -50.028004262 Ry :3S 001: 3S -5.914954454 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 312.313 0.000 0.000 312.313 :1S 002: 1S -860.156349136 Ry :2S 002: 2S -108.289144877 Ry :2PP002: 2P* -96.645641033 Ry :2P 002: 2P -93.958364449 Ry :3S 002: 3S -13.047300679 Ry :3PP002: 3P* -9.136313000 Ry :3P 002: 3P -8.767302729 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.252090643 Ry :2S 003: 2S -29.450621041 Ry :2PP003: 2P* -23.779853523 Ry :2P 003: 2P -23.508784882 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.047545 0.000000 14883.027955 14889.075501 :RTO002: 2 39.387816 0.000000 34991.525485 35030.913301 :RTO003: 3 61.085981 0.000000 6037.128979 6098.214960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1280595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6919796 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816781 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6913072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2816422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030758 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006732 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016543 :DIS : CHARGE DISTANCE ( 0.0030758 for atom 1 spin 1) 0.0018304 :BIG check (qbig,qrms,qtot) 0.103D-02 0.150D-02 0.183D-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 10.01698 DISTAN 0.0005420 :CHARG: CLM CHARGE TOTAL 4.51104 DISTAN 0.0009997 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5221 Expected 0.4450 Next 0.8724 All 0.4794 :INFO : Bounds 0.752D-01 0.200D+00 0.115D+00 0.752D-01 :DIRM : MEMORY 4/8 RESCALE 4.262 RED 0.522 PRED 0.445 NEXT 0.872 :INFO : DMIXM and Projections 0.752D-01 0.872D+00 :DIRP : |BROYD|= 0.860D-03 |PRATT|= 0.846D-03 ANGLE= 2.1 DEGREES :DIRB : |BROYD|= 0.337D-02 |PRATT|= 0.353D-02 ANGLE= 9.9 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1271022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6913615 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2814666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.215 0.000 0.000 -120.215 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.215 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.215000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44788E+00 :EFG001: EFG = 2.09676 *10**21 V / m**2 V20 TOT/SRF= 1.81585 -0.02800 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.04838 0.00000 0.00000 -1.04838 0.00000 0.00000 0.00000 -1.04838 0.00000 0.00000 -1.04838 0.00000 0.00000 0.00000 2.09676 0.00000 0.00000 2.09676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19977E+00 :EFG002: EFG = 2.72848 *10**21 V / m**2 V20 TOT/SRF= 2.36293 0.00754 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.36424 0.00000 0.00000 -1.36424 0.00000 0.00000 0.00000 -1.36424 0.00000 0.00000 -1.36424 0.00000 0.00000 0.00000 2.72848 0.00000 0.00000 2.72848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38134E+00 :EFG003: EFG = -0.74173 *10**21 V / m**2 V20 TOT/SRF= -0.64236 -0.03578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.37087 0.00000 0.00000 0.37087 0.00000 0.00000 0.00000 0.37087 0.00000 0.00000 0.37087 0.00000 0.00000 0.00000 -0.74173 0.00000 0.00000 -0.74173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 424.733 0.000 0.000 -424.733 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4299998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4299998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5846012E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5846012E-02 :DEN : DENSITY INTEGRALS = -6541.777472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08067 -0.08067 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74371 -0.08067 -0.66305 v5,v5c,v5x -0.74371 -0.08067 -0.66305 :VZERY:v0,v0c,v0x -1.76207 -0.99551 -0.76655 v5,v5c,v5x -1.76207 -0.99551 -0.76655 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.4975 E(BOTTOM)= -2.625 E(TOP)= -2.370 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4260037 -3.4260037 -3.4203224 -3.4194974 -3.4194974 :EIG00006: -3.4188831 -2.4751322 -2.0544094 -2.0544094 -2.0542902 :EIG00011: -2.0542902 -2.0542342 -2.0533721 -2.0529387 -2.0529007 :EIG00016: -2.0520919 -2.0518326 -1.0792744 -1.0792744 -1.0787568 :EIG00021: -0.3968057 -0.2540603 0.0991175 0.2370628 0.2497392 :EIG00026: 0.2497392 0.2992235 0.3401350 0.3401350 0.4090116 :EIG00031: 0.4153169 0.4616799 0.4805686 0.4805686 0.5093685 :EIG00036: 0.6186347 0.6660848 0.6660848 0.7163322 0.7707890 :EIG00041: 0.8455555 0.8539893 0.8611715 0.8894957 0.8894957 :EIG00046: 0.9079608 1.1139414 1.1961179 1.1961179 1.2136074 :EIG00051: 1.2538616 1.2538616 1.4577377 1.4729338 1.4740359 :EIG00056: 1.4740359 1.4875605 1.5583158 1.6445615 1.6890497 :EIG00061: 1.8235207 1.8334047 1.8990064 1.8990064 1.9211028 :EIG00066: 1.9211028 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249739 0.281814 2.00000000 :BAN00027: 27 0.261943 0.307862 2.00000000 :BAN00028: 28 0.293725 0.340135 2.00000000 :BAN00029: 29 0.313277 0.372797 2.00000000 :BAN00030: 30 0.347607 0.412995 2.00000000 :BAN00031: 31 0.351722 0.461801 2.00000000 :BAN00032: 32 0.395315 0.471106 2.00000000 :BAN00033: 33 0.401509 0.483865 1.96709011 :BAN00034: 34 0.426759 0.515269 1.75083799 :BAN00035: 35 0.440309 0.567361 0.27417931 :BAN00036: 36 0.465282 0.633937 0.00789259 :BAN00037: 37 0.528196 0.673634 0.00000000 :BAN00038: 38 0.533079 0.737208 0.00000000 :BAN00039: 39 0.675834 0.800940 0.00000000 :BAN00040: 40 0.730067 0.840321 0.00000000 :BAN00041: 41 0.790353 0.891148 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97314 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4038 6.4698 6.2152 0.0310 2.1362 4.3337 0.0000 1.2592 1.2806 1.1925 2.4829 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0966 -0.3380 6.0699 -3.3793 0.0790 -0.3280 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3072 0.2184 0.3999 0.2535 6.1362 0.3934 0.0241 0.3060 :VZZ001: EFG INSIDE SPHERE 1 = 2.061522 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.693095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1494 1.514010.0172 0.0103 0.4924 1.0216 0.0000 2.0057 2.0044 2.0031 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0569 -0.2946 0.0127 -0.4373 9.9529 -2.0534 0.0003 -2.1641 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0924 0.2844 1.5013 0.2542 0.0643 0.3727 0.0100 0.3944 :VZZ002: EFG INSIDE SPHERE 2 = 2.783049 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279880 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0565 5.9186 0.2935 0.0100 1.9735 3.9451 0.0000 0.0527 0.0635 0.0436 0.1337 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4681 5.8184 -1.0787 0.0075 -0.2893 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0699 0.2421 0.1002 0.2665 0.2859 0.3408 0.0092 0.3225 :VZZ003: EFG INSIDE SPHERE 3 = -0.647786 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.701178120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317047419 Ry :2S 001: 2S -59.243522268 Ry :2PP001: 2P* -50.945463630 Ry :2P 001: 2P -50.028064978 Ry :3S 001: 3S -5.914880135 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 307.974 0.000 0.000 307.974 :1S 002: 1S -860.156298454 Ry :2S 002: 2S -108.289095762 Ry :2PP002: 2P* -96.645591826 Ry :2P 002: 2P -93.958315256 Ry :3S 002: 3S -13.047249713 Ry :3PP002: 3P* -9.136262097 Ry :3P 002: 3P -8.767251809 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.252458534 Ry :2S 003: 2S -29.450962362 Ry :2PP003: 2P* -23.780198200 Ry :2P 003: 2P -23.509129330 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.046522 0.000000 14883.030665 14889.077187 :RTO002: 2 39.387353 0.000000 34991.525428 35030.912781 :RTO003: 3 61.088410 0.000000 6037.129377 6098.217786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1271933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6920624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1271022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6913615 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2814666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007006 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011289 :DIS : CHARGE DISTANCE ( 0.0027376 for atom 1 spin 1) 0.0016011 :BIG check (qbig,qrms,qtot) 0.913D-03 0.131D-02 0.160D-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 10.01711 DISTAN 0.0004625 :CHARG: CLM CHARGE TOTAL 4.51103 DISTAN 0.0009294 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8923 Expected 0.8724 Next 0.2372 All 0.9254 :INFO : Bounds 0.812D-01 0.200D+00 0.422D+00 0.812D-01 :DIRM : MEMORY 5/8 RESCALE 4.274 RED 0.892 PRED 0.872 NEXT 0.237 :INFO : DMIXM and Projections 0.812D-01 0.237D+00 :DIRP : |BROYD|= 0.690D-02 |PRATT|= 0.782D-03 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.287D-01 |PRATT|= 0.353D-02 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6919042 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.759 0.000 0.000 -116.759 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.759 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.759000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44844E+00 :EFG001: EFG = 2.05299 *10**21 V / m**2 V20 TOT/SRF= 1.77794 -0.02742 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02650 0.00000 0.00000 -1.02650 0.00000 0.00000 0.00000 -1.02650 0.00000 0.00000 -1.02650 0.00000 0.00000 0.00000 2.05299 0.00000 0.00000 2.05299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19996E+00 :EFG002: EFG = 2.76557 *10**21 V / m**2 V20 TOT/SRF= 2.39505 0.00783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38279 0.00000 0.00000 -1.38279 0.00000 0.00000 0.00000 -1.38279 0.00000 0.00000 -1.38279 0.00000 0.00000 0.00000 2.76557 0.00000 0.00000 2.76557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38085E+00 :EFG003: EFG = -0.69984 *10**21 V / m**2 V20 TOT/SRF= -0.60608 -0.03576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34992 0.00000 0.00000 0.34992 0.00000 0.00000 0.00000 0.34992 0.00000 0.00000 0.34992 0.00000 0.00000 0.00000 -0.69984 0.00000 0.00000 -0.69984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 393.010 0.000 0.000 -393.010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4278775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4278775E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5830727E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5830727E-02 :DEN : DENSITY INTEGRALS = -6541.760310 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08134 -0.08134 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99566 -0.99566 :VZERO:v0,v0c,v0x -0.74445 -0.08134 -0.66311 v5,v5c,v5x -0.74445 -0.08134 -0.66311 :VZERY:v0,v0c,v0x -1.76221 -0.99566 -0.76655 v5,v5c,v5x -1.76221 -0.99566 -0.76655 :VZERX:v0,v0c,v0x -0.73573 0.00000 -0.73573 v5,v5c,v5x -0.73573 0.00000 -0.73573 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4260942 -3.4260942 -3.4205816 -3.4195916 -3.4195916 :EIG00006: -3.4191433 -2.4760525 -2.0540394 -2.0540394 -2.0539200 :EIG00011: -2.0539200 -2.0538702 -2.0530069 -2.0525527 -2.0525149 :EIG00016: -2.0517047 -2.0514452 -1.0801541 -1.0801541 -1.0796206 :EIG00021: -0.3965447 -0.2537696 0.0991090 0.2372175 0.2498325 :EIG00026: 0.2498325 0.2994029 0.3403169 0.3403169 0.4088618 :EIG00031: 0.4152407 0.4616959 0.4805627 0.4805627 0.5094090 :EIG00036: 0.6181662 0.6659548 0.6659548 0.7163461 0.7708357 :EIG00041: 0.8448299 0.8540478 0.8605770 0.8889820 0.8889820 :EIG00046: 0.9080750 1.1137338 1.1962318 1.1962318 1.2134889 :EIG00051: 1.2539082 1.2539082 1.4577485 1.4730600 1.4739338 :EIG00056: 1.4739338 1.4875616 1.5583874 1.6445512 1.6885159 :EIG00061: 1.8235563 1.8333526 1.8989076 1.8989076 1.9210017 :EIG00066: 1.9210017 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249833 0.281923 2.00000000 :BAN00027: 27 0.262103 0.308026 2.00000000 :BAN00028: 28 0.293823 0.340317 2.00000000 :BAN00029: 29 0.313415 0.372882 2.00000000 :BAN00030: 30 0.347717 0.412892 2.00000000 :BAN00031: 31 0.351809 0.461817 2.00000000 :BAN00032: 32 0.395273 0.470995 2.00000000 :BAN00033: 33 0.401504 0.483859 1.96681909 :BAN00034: 34 0.426646 0.515152 1.75103425 :BAN00035: 35 0.440230 0.567296 0.27452698 :BAN00036: 36 0.465293 0.633469 0.00761969 :BAN00037: 37 0.528151 0.673495 0.00000000 :BAN00038: 38 0.533047 0.737239 0.00000000 :BAN00039: 39 0.675827 0.800731 0.00000000 :BAN00040: 40 0.729602 0.840051 0.00000000 :BAN00041: 41 0.790103 0.890660 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97309 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4037 6.4695 6.2156 0.0310 2.1361 4.3334 0.0000 1.2595 1.2801 1.1923 2.4836 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3377 6.0699 -3.3795 0.0789 -0.3277 0.0069 -0.5797 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3072 0.2185 0.3997 0.2536 6.1367 0.3935 0.0241 0.3061 :VZZ001: EFG INSIDE SPHERE 1 = 2.020233 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1492 1.513510.0172 0.0103 0.4922 1.0212 0.0000 2.0056 2.0044 2.0031 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0570 -0.2944 0.0126 -0.4379 9.9529 -2.0530 0.0003 -2.1638 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.2846 1.5009 0.2543 0.0642 0.3729 0.0100 0.3944 :VZZ002: EFG INSIDE SPHERE 2 = 2.774201 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.281217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0566 5.9188 0.2945 0.0100 1.9736 3.9452 0.0000 0.0529 0.0637 0.0439 0.1340 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4690 5.8186 -1.0796 0.0076 -0.2890 0.0008 -0.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0700 0.2421 0.1002 0.2665 0.2869 0.3409 0.0092 0.3225 :VZZ003: EFG INSIDE SPHERE 3 = -0.648423 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.699970138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318117300 Ry :2S 001: 2S -59.244362725 Ry :2PP001: 2P* -50.946344021 Ry :2P 001: 2P -50.028941684 Ry :3S 001: 3S -5.915064800 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 290.743 0.000 0.000 290.743 :1S 002: 1S -860.155897219 Ry :2S 002: 2S -108.288718016 Ry :2PP002: 2P* -96.645211970 Ry :2P 002: 2P -93.957935702 Ry :3S 002: 3S -13.046865434 Ry :3PP002: 3P* -9.135878631 Ry :3P 002: 3P -8.766868431 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253883923 Ry :2S 003: 2S -29.452247282 Ry :2PP003: 2P* -23.781500734 Ry :2P 003: 2P -23.510430682 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.043920 0.000000 14883.045098 14889.089018 :RTO002: 2 39.380814 0.000000 34991.524401 35030.905215 :RTO003: 3 61.089256 0.000000 6037.131395 6098.220652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6913149 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2812173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6919042 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004901 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003807 :DIS : CHARGE DISTANCE ( 0.0005759 for atom 1 spin 1) 0.0005025 :BIG check (qbig,qrms,qtot) 0.192D-03 0.359D-03 0.503D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01805 DISTAN 0.0001260 :CHARG: CLM CHARGE TOTAL 4.51099 DISTAN 0.0002061 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.2484 Expected 0.2372 Next 0.7597 All 0.2245 :INFO : Bounds 0.162D+00 0.200D+00 0.132D+00 0.132D+00 :DIRM : MEMORY 6/8 RESCALE 4.217 RED 0.248 PRED 0.237 NEXT 0.760 :INFO : DMIXM and Projections 0.132D+00 0.760D+00 :DIRP : |BROYD|= 0.463D-03 |PRATT|= 0.341D-03 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 0.189D-02 |PRATT|= 0.128D-02 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6918319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2808492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 102.267 0.000 0.000 -102.267 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -102.267 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -102.267000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44843E+00 :EFG001: EFG = 2.03765 *10**21 V / m**2 V20 TOT/SRF= 1.76466 -0.02746 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01883 0.00000 0.00000 -1.01883 0.00000 0.00000 0.00000 -1.01883 0.00000 0.00000 -1.01883 0.00000 0.00000 0.00000 2.03765 0.00000 0.00000 2.03765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19993E+00 :EFG002: EFG = 2.76719 *10**21 V / m**2 V20 TOT/SRF= 2.39646 0.00785 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38359 0.00000 0.00000 -1.38359 0.00000 0.00000 0.00000 -1.38359 0.00000 0.00000 -1.38359 0.00000 0.00000 0.00000 2.76719 0.00000 0.00000 2.76719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38088E+00 :EFG003: EFG = -0.69667 *10**21 V / m**2 V20 TOT/SRF= -0.60333 -0.03574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34833 0.00000 0.00000 0.34833 0.00000 0.00000 0.00000 0.34833 0.00000 0.00000 0.34833 0.00000 0.00000 0.00000 -0.69667 0.00000 0.00000 -0.69667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 393.137 0.000 0.000 -393.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132915E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4277646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4277646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5828439E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5828439E-02 :DEN : DENSITY INTEGRALS = -6541.755400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08131 -0.08131 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99566 -0.99566 :VZERO:v0,v0c,v0x -0.74443 -0.08131 -0.66312 v5,v5c,v5x -0.74443 -0.08131 -0.66312 :VZERY:v0,v0c,v0x -1.76221 -0.99566 -0.76655 v5,v5c,v5x -1.76221 -0.99566 -0.76655 :VZERX:v0,v0c,v0x -0.73573 0.00000 -0.73573 v5,v5c,v5x -0.73573 0.00000 -0.73573 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261125 -3.4261125 -3.4205658 -3.4196100 -3.4196100 :EIG00006: -3.4191275 -2.4759853 -2.0541240 -2.0541240 -2.0540047 :EIG00011: -2.0540047 -2.0539550 -2.0530918 -2.0526364 -2.0525986 :EIG00016: -2.0517883 -2.0515289 -1.0800911 -1.0800911 -1.0795578 :EIG00021: -0.3965701 -0.2538003 0.0990949 0.2371991 0.2498236 :EIG00026: 0.2498236 0.2993851 0.3403025 0.3403025 0.4088672 :EIG00031: 0.4152491 0.4616727 0.4805601 0.4805601 0.5093896 :EIG00036: 0.6181898 0.6659435 0.6659435 0.7163455 0.7708079 :EIG00041: 0.8448730 0.8540381 0.8606102 0.8890208 0.8890208 :EIG00046: 0.9080740 1.1137544 1.1962184 1.1962184 1.2134763 :EIG00051: 1.2539002 1.2539002 1.4577450 1.4730492 1.4739329 :EIG00056: 1.4739329 1.4875590 1.5583798 1.6445526 1.6885416 :EIG00061: 1.8235669 1.8333650 1.8989117 1.8989117 1.9210149 :EIG00066: 1.9210149 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249824 0.281911 2.00000000 :BAN00027: 27 0.262087 0.308010 2.00000000 :BAN00028: 28 0.293806 0.340303 2.00000000 :BAN00029: 29 0.313399 0.372870 2.00000000 :BAN00030: 30 0.347709 0.412900 2.00000000 :BAN00031: 31 0.351807 0.461794 2.00000000 :BAN00032: 32 0.395262 0.470988 2.00000000 :BAN00033: 33 0.401499 0.483855 1.96681108 :BAN00034: 34 0.426644 0.515145 1.75100478 :BAN00035: 35 0.440229 0.567286 0.27451619 :BAN00036: 36 0.465272 0.633493 0.00766795 :BAN00037: 37 0.528144 0.673486 0.00000000 :BAN00038: 38 0.533040 0.737217 0.00000000 :BAN00039: 39 0.675809 0.800746 0.00000000 :BAN00040: 40 0.729626 0.840061 0.00000000 :BAN00041: 41 0.790111 0.890692 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97308 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4037 6.4695 6.2156 0.0310 2.1361 4.3334 0.0000 1.2594 1.2802 1.1924 2.4835 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3377 6.0699 -3.3795 0.0789 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3072 0.2185 0.3997 0.2536 6.1367 0.3934 0.0241 0.3061 :VZZ001: EFG INSIDE SPHERE 1 = 2.029213 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1493 1.513510.0172 0.0103 0.4923 1.0213 0.0000 2.0056 2.0044 2.0031 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0570 -0.2944 0.0126 -0.4379 9.9529 -2.0531 0.0003 -2.1637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.2846 1.5009 0.2542 0.0642 0.3729 0.0100 0.3944 :VZZ002: EFG INSIDE SPHERE 2 = 2.773262 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.281112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0566 5.9188 0.2944 0.0100 1.9736 3.9452 0.0000 0.0529 0.0637 0.0439 0.1340 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4689 5.8186 -1.0795 0.0076 -0.2891 0.0008 -0.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0700 0.2421 0.1002 0.2665 0.2869 0.3409 0.0092 0.3225 :VZZ003: EFG INSIDE SPHERE 3 = -0.648276 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.701588872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318159217 Ry :2S 001: 2S -59.244390818 Ry :2PP001: 2P* -50.946374200 Ry :2P 001: 2P -50.028971676 Ry :3S 001: 3S -5.915072014 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 290.884 0.000 0.000 290.884 :1S 002: 1S -860.156020563 Ry :2S 002: 2S -108.288831927 Ry :2PP002: 2P* -96.645327593 Ry :2P 002: 2P -93.958051095 Ry :3S 002: 3S -13.046953403 Ry :3PP002: 3P* -9.135966075 Ry :3P 002: 3P -8.766955262 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253756577 Ry :2S 003: 2S -29.452141598 Ry :2PP003: 2P* -23.781392467 Ry :2P 003: 2P -23.510322580 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.043865 0.000000 14883.045526 14889.089391 :RTO002: 2 39.382030 0.000000 34991.525255 35030.907285 :RTO003: 3 61.088573 0.000000 6037.131105 6098.219678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270591 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6914285 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2811121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6918319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2808492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002633 :DIS : CHARGE DISTANCE ( 0.0005257 for atom 1 spin 1) 0.0003987 :BIG check (qbig,qrms,qtot) 0.175D-03 0.292D-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 10.01789 DISTAN 0.0000937 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0001594 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7589 Expected 0.7597 Next 0.2675 All 0.7714 :INFO : Bounds 0.171D+00 0.200D+00 0.374D+00 0.171D+00 :DIRM : MEMORY 7/8 RESCALE 4.187 RED 0.759 PRED 0.760 NEXT 0.268 :INFO : DMIXM and Projections 0.171D+00 0.268D+00 :DIRP : |BROYD|= 0.950D-03 |PRATT|= 0.326D-03 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.334D-02 |PRATT|= 0.128D-02 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809516 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982320 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 102.253 0.000 0.000 -102.253 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -102.253 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -102.253000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44845E+00 :EFG001: EFG = 2.00062 *10**21 V / m**2 V20 TOT/SRF= 1.73259 -0.02752 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00031 0.00000 0.00000 -1.00031 0.00000 0.00000 0.00000 -1.00031 0.00000 0.00000 -1.00031 0.00000 0.00000 0.00000 2.00062 0.00000 0.00000 2.00062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.76814 *10**21 V / m**2 V20 TOT/SRF= 2.39728 0.00789 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38407 0.00000 0.00000 -1.38407 0.00000 0.00000 0.00000 -1.38407 0.00000 0.00000 -1.38407 0.00000 0.00000 0.00000 2.76814 0.00000 0.00000 2.76814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38091E+00 :EFG003: EFG = -0.69120 *10**21 V / m**2 V20 TOT/SRF= -0.59860 -0.03577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34560 0.00000 0.00000 0.34560 0.00000 0.00000 0.00000 0.34560 0.00000 0.00000 0.34560 0.00000 0.00000 0.00000 -0.69120 0.00000 0.00000 -0.69120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 393.529 0.000 0.000 -393.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4130956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4130956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4276000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4276000E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825162E-02 :DEN : DENSITY INTEGRALS = -6541.743565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08128 -0.08128 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74442 -0.08128 -0.66313 v5,v5c,v5x -0.74442 -0.08128 -0.66313 :VZERY:v0,v0c,v0x -1.76221 -0.99565 -0.76656 v5,v5c,v5x -1.76221 -0.99565 -0.76656 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261773 -3.4261773 -3.4205349 -3.4196752 -3.4196752 :EIG00006: -3.4190967 -2.4758646 -2.0542982 -2.0542982 -2.0541788 :EIG00011: -2.0541788 -2.0541292 -2.0532660 -2.0528098 -2.0527720 :EIG00016: -2.0519616 -2.0517021 -1.0799832 -1.0799832 -1.0794385 :EIG00021: -0.3966197 -0.2538633 0.0990641 0.2371595 0.2498062 :EIG00026: 0.2498062 0.2993371 0.3402748 0.3402748 0.4088744 :EIG00031: 0.4152654 0.4616052 0.4805539 0.4805539 0.5093249 :EIG00036: 0.6182180 0.6659080 0.6659080 0.7163451 0.7707438 :EIG00041: 0.8449372 0.8540173 0.8606660 0.8890904 0.8890904 :EIG00046: 0.9080772 1.1137927 1.1961920 1.1961920 1.2134443 :EIG00051: 1.2538820 1.2538820 1.4577383 1.4730292 1.4739281 :EIG00056: 1.4739281 1.4875540 1.5583605 1.6445508 1.6885770 :EIG00061: 1.8235970 1.8333986 1.8989155 1.8989155 1.9210431 :EIG00066: 1.9210431 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249806 0.281885 2.00000000 :BAN00027: 27 0.262052 0.307965 2.00000000 :BAN00028: 28 0.293767 0.340275 2.00000000 :BAN00029: 29 0.313362 0.372837 2.00000000 :BAN00030: 30 0.347691 0.412915 2.00000000 :BAN00031: 31 0.351809 0.461726 2.00000000 :BAN00032: 32 0.395230 0.470966 2.00000000 :BAN00033: 33 0.401482 0.483845 1.96678613 :BAN00034: 34 0.426634 0.515124 1.75092261 :BAN00035: 35 0.440220 0.567256 0.27453101 :BAN00036: 36 0.465221 0.633522 0.00776026 :BAN00037: 37 0.528114 0.673457 0.00000000 :BAN00038: 38 0.533010 0.737164 0.00000000 :BAN00039: 39 0.675767 0.800772 0.00000000 :BAN00040: 40 0.729655 0.840070 0.00000000 :BAN00041: 41 0.790117 0.890747 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97306 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4037 6.4695 6.2156 0.0310 2.1361 4.3334 0.0000 1.2592 1.2805 1.1926 2.4833 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0698 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3072 0.2184 0.3996 0.2536 6.1367 0.3934 0.0241 0.3060 :VZZ001: EFG INSIDE SPHERE 1 = 2.054857 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1493 1.513710.0172 0.0103 0.4923 1.0214 0.0000 2.0057 2.0044 2.0031 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4380 9.9529 -2.0533 0.0003 -2.1637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.2846 1.5011 0.2542 0.0642 0.3729 0.0100 0.3944 :VZZ002: EFG INSIDE SPHERE 2 = 2.771937 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0566 5.9188 0.2943 0.0100 1.9736 3.9452 0.0000 0.0528 0.0636 0.0439 0.1339 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0700 0.2421 0.1002 0.2665 0.2867 0.3408 0.0092 0.3225 :VZZ003: EFG INSIDE SPHERE 3 = -0.648106 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.705367795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318326292 Ry :2S 001: 2S -59.244520501 Ry :2PP001: 2P* -50.946510091 Ry :2P 001: 2P -50.029106998 Ry :3S 001: 3S -5.915108441 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 291.260 0.000 0.000 291.260 :1S 002: 1S -860.156254097 Ry :2S 002: 2S -108.289050182 Ry :2PP002: 2P* -96.645548388 Ry :2P 002: 2P -93.958271547 Ry :3S 002: 3S -13.047134420 Ry :3PP002: 3P* -9.136146079 Ry :3P 002: 3P -8.767134286 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253493957 Ry :2S 003: 2S -29.451931350 Ry :2PP003: 2P* -23.781175974 Ry :2P 003: 2P -23.510106486 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.043522 0.000000 14883.047424 14889.090947 :RTO002: 2 39.384600 0.000000 34991.526584 35030.911183 :RTO003: 3 61.087209 0.000000 6037.130413 6098.217622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809516 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000560 :DIS : CHARGE DISTANCE ( 0.0002938 for atom 1 spin 1) 0.0001525 :BIG check (qbig,qrms,qtot) 0.979D-04 0.135D-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 10.01753 DISTAN 0.0000347 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0000636 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3849 Expected 0.2675 Next 0.3070 All 0.3974 :INFO : Bounds 0.341D+00 0.200D+00 0.326D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.182 RED 0.385 PRED 0.268 NEXT 0.307 :INFO : DMIXM and Projections 0.200D+00 0.307D+00 :DIRP : |BROYD|= 0.302D-03 |PRATT|= 0.141D-03 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.773D-03 |PRATT|= 0.598D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 102.269 0.000 0.000 -102.269 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -102.269 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -102.269000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44844E+00 :EFG001: EFG = 1.99499 *10**21 V / m**2 V20 TOT/SRF= 1.72771 -0.02753 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99749 0.00000 0.00000 -0.99749 0.00000 0.00000 0.00000 -0.99749 0.00000 0.00000 -0.99749 0.00000 0.00000 0.00000 1.99499 0.00000 0.00000 1.99499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.76677 *10**21 V / m**2 V20 TOT/SRF= 2.39610 0.00786 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38339 0.00000 0.00000 -1.38339 0.00000 0.00000 0.00000 -1.38339 0.00000 0.00000 -1.38339 0.00000 0.00000 0.00000 2.76677 0.00000 0.00000 2.76677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38091E+00 :EFG003: EFG = -0.68998 *10**21 V / m**2 V20 TOT/SRF= -0.59754 -0.03577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34499 0.00000 0.00000 0.34499 0.00000 0.00000 0.00000 0.34499 0.00000 0.00000 0.34499 0.00000 0.00000 0.00000 -0.68998 0.00000 0.00000 -0.68998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 394.778 0.000 0.000 -394.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4276022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4276022E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825269E-02 :DEN : DENSITY INTEGRALS = -6541.744907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08128 -0.08128 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74441 -0.08128 -0.66313 v5,v5c,v5x -0.74441 -0.08128 -0.66313 :VZERY:v0,v0c,v0x -1.76221 -0.99565 -0.76656 v5,v5c,v5x -1.76221 -0.99565 -0.76656 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261786 -3.4261786 -3.4205227 -3.4196766 -3.4196766 :EIG00006: -3.4190844 -2.4758627 -2.0542810 -2.0542810 -2.0541617 :EIG00011: -2.0541617 -2.0541115 -2.0532483 -2.0527942 -2.0527563 :EIG00016: -2.0519458 -2.0516864 -1.0799828 -1.0799828 -1.0794350 :EIG00021: -0.3966203 -0.2538650 0.0990693 0.2371594 0.2498090 :EIG00026: 0.2498090 0.2993360 0.3402755 0.3402755 0.4088830 :EIG00031: 0.4152734 0.4616029 0.4805578 0.4805578 0.5093227 :EIG00036: 0.6182171 0.6659115 0.6659115 0.7163450 0.7707469 :EIG00041: 0.8449371 0.8540175 0.8606682 0.8890910 0.8890910 :EIG00046: 0.9080804 1.1137940 1.1961947 1.1961947 1.2134507 :EIG00051: 1.2538819 1.2538819 1.4577371 1.4730282 1.4739307 :EIG00056: 1.4739307 1.4875544 1.5583588 1.6445521 1.6885776 :EIG00061: 1.8235995 1.8334008 1.8989159 1.8989159 1.9210431 :EIG00066: 1.9210431 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249809 0.281885 2.00000000 :BAN00027: 27 0.262053 0.307964 2.00000000 :BAN00028: 28 0.293767 0.340275 2.00000000 :BAN00029: 29 0.313362 0.372838 2.00000000 :BAN00030: 30 0.347693 0.412922 2.00000000 :BAN00031: 31 0.351813 0.461724 2.00000000 :BAN00032: 32 0.395233 0.470969 2.00000000 :BAN00033: 33 0.401486 0.483849 1.96679008 :BAN00034: 34 0.426640 0.515132 1.75090314 :BAN00035: 35 0.440226 0.567259 0.27454692 :BAN00036: 36 0.465226 0.633522 0.00775986 :BAN00037: 37 0.528116 0.673460 0.00000000 :BAN00038: 38 0.533012 0.737165 0.00000000 :BAN00039: 39 0.675770 0.800774 0.00000000 :BAN00040: 40 0.729654 0.840071 0.00000000 :BAN00041: 41 0.790118 0.890748 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97306 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4037 6.4695 6.2156 0.0310 2.1361 4.3334 0.0000 1.2592 1.2805 1.1926 2.4832 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0698 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3072 0.2184 0.3996 0.2536 6.1367 0.3934 0.0241 0.3060 :VZZ001: EFG INSIDE SPHERE 1 = 2.058638 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1493 1.513710.0172 0.0103 0.4923 1.0214 0.0000 2.0057 2.0044 2.0031 4.0041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4380 9.9529 -2.0533 0.0003 -2.1638 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.2846 1.5011 0.2542 0.0642 0.3729 0.0100 0.3944 :VZZ002: EFG INSIDE SPHERE 2 = 2.772896 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0566 5.9188 0.2943 0.0100 1.9736 3.9452 0.0000 0.0528 0.0636 0.0439 0.1339 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0700 0.2421 0.1002 0.2665 0.2867 0.3408 0.0092 0.3225 :VZZ003: EFG INSIDE SPHERE 3 = -0.647866 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.704927773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3658307259 = 26.2003007137 sum_i Sigma_oo(i)*n(i)/2= 82.0853820062 *n/2= 82.0547076305 :EORB -0.689252252484 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318361044 Ry :2S 001: 2S -59.244539136 Ry :2PP001: 2P* -50.946530929 Ry :2P 001: 2P -50.029127639 Ry :3S 001: 3S -5.915105477 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 292.046 0.000 0.000 292.046 :1S 002: 1S -860.156200988 Ry :2S 002: 2S -108.289005758 Ry :2PP002: 2P* -96.645502196 Ry :2P 002: 2P -93.958225589 Ry :3S 002: 3S -13.047116266 Ry :3PP002: 3P* -9.136128132 Ry :3P 002: 3P -8.767116824 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253475946 Ry :2S 003: 2S -29.451920100 Ry :2PP003: 2P* -23.781163908 Ry :2P 003: 2P -23.510094470 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.043479 0.000000 14883.047869 14889.091348 :RTO002: 2 39.384558 0.000000 34991.525786 35030.910345 :RTO003: 3 61.087150 0.000000 6037.130330 6098.217480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0002202 for atom 1 spin 1) 0.0000988 :BIG check (qbig,qrms,qtot) 0.734D-04 0.991D-04 0.988D-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 10.01752 DISTAN 0.0000159 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0000462 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.6075 Expected 0.3070 Next 0.3745 All 0.7130 :INFO : Bounds 0.280D+00 0.200D+00 0.267D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 0.607 PRED 0.307 NEXT 0.374 :INFO : DMIXM and Projections 0.200D+00 0.374D+00 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.663D-04 ANGLE= 14.3 DEGREES :DIRB : |BROYD|= 0.631D-03 |PRATT|= 0.427D-03 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916543 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 102.732 0.000 0.000 -102.732 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -102.732 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -102.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44844E+00 :EFG001: EFG = 1.99239 *10**21 V / m**2 V20 TOT/SRF= 1.72546 -0.02752 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99620 0.00000 0.00000 -0.99620 0.00000 0.00000 0.00000 -0.99620 0.00000 0.00000 -0.99620 0.00000 0.00000 0.00000 1.99239 0.00000 0.00000 1.99239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.76595 *10**21 V / m**2 V20 TOT/SRF= 2.39539 0.00784 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38298 0.00000 0.00000 -1.38298 0.00000 0.00000 0.00000 -1.38298 0.00000 0.00000 -1.38298 0.00000 0.00000 0.00000 2.76595 0.00000 0.00000 2.76595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38090E+00 :EFG003: EFG = -0.68900 *10**21 V / m**2 V20 TOT/SRF= -0.59669 -0.03578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34450 0.00000 0.00000 0.34450 0.00000 0.00000 0.00000 0.34450 0.00000 0.00000 0.34450 0.00000 0.00000 0.00000 -0.68900 0.00000 0.00000 -0.68900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 395.541 0.000 0.000 -395.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131275E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4276063E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4276063E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825349E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825349E-02 :DEN : DENSITY INTEGRALS = -6541.745172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08128 -0.08128 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99564 -0.99564 :VZERO:v0,v0c,v0x -0.74441 -0.08128 -0.66313 v5,v5c,v5x -0.74441 -0.08128 -0.66313 :VZERY:v0,v0c,v0x -1.76221 -0.99564 -0.76657 v5,v5c,v5x -1.76221 -0.99564 -0.76657 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261805 -3.4261805 -3.4205200 -3.4196784 -3.4196784 :EIG00006: -3.4190817 -2.4758643 -2.0542718 -2.0542718 -2.0541525 :EIG00011: -2.0541525 -2.0541018 -2.0532387 -2.0527859 -2.0527481 :EIG00016: -2.0519375 -2.0516781 -1.0799855 -1.0799855 -1.0794353 :EIG00021: -0.3966196 -0.2538651 0.0990731 0.2371605 0.2498102 :EIG00026: 0.2498102 0.2993363 0.3402759 0.3402759 0.4088862 :EIG00031: 0.4152758 0.4616018 0.4805591 0.4805591 0.5093213 :EIG00036: 0.6182146 0.6659124 0.6659124 0.7163447 0.7707494 :EIG00041: 0.8449344 0.8540178 0.8606677 0.8890898 0.8890898 :EIG00046: 0.9080821 1.1137936 1.1961972 1.1961972 1.2134547 :EIG00051: 1.2538821 1.2538821 1.4577362 1.4730278 1.4739319 :EIG00056: 1.4739319 1.4875548 1.5583576 1.6445529 1.6885760 :EIG00061: 1.8236010 1.8334022 1.8989160 1.8989160 1.9210424 :EIG00066: 1.9210424 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249810 0.281885 2.00000000 :BAN00027: 27 0.262054 0.307964 2.00000000 :BAN00028: 28 0.293768 0.340276 2.00000000 :BAN00029: 29 0.313363 0.372838 2.00000000 :BAN00030: 30 0.347695 0.412925 2.00000000 :BAN00031: 31 0.351815 0.461723 2.00000000 :BAN00032: 32 0.395235 0.470971 2.00000000 :BAN00033: 33 0.401488 0.483851 1.96679241 :BAN00034: 34 0.426641 0.515136 1.75089544 :BAN00035: 35 0.440227 0.567261 0.27455725 :BAN00036: 36 0.465229 0.633520 0.00775490 :BAN00037: 37 0.528117 0.673460 0.00000000 :BAN00038: 38 0.533012 0.737166 0.00000000 :BAN00039: 39 0.675772 0.800773 0.00000000 :BAN00040: 40 0.729652 0.840070 0.00000000 :BAN00041: 41 0.790117 0.890747 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97307 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.135817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4693 6.2243 0.0310 2.1350 4.3343 0.0000 1.2558 1.2909 1.1680 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0698 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1453 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.507093 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689232 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510510.0176 0.0104 0.4915 1.0190 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4380 9.9529 -2.0533 0.0003 -2.1638 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0914 0.2802 1.4979 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.727894 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.276928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0560 5.9184 0.2911 0.0100 1.9737 3.9448 0.0000 0.0525 0.0620 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2836 0.3362 0.0092 0.3199 :VZZ003: EFG INSIDE SPHERE 3 = -0.712560 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727877008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318402115 Ry :2S 001: 2S -59.244563232 Ry :2PP001: 2P* -50.946557340 Ry :2P 001: 2P -50.029153842 Ry :3S 001: 3S -5.915106184 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 292.528 0.000 0.000 292.528 :1S 002: 1S -860.156175691 Ry :2S 002: 2S -108.288984268 Ry :2PP002: 2P* -96.645479926 Ry :2P 002: 2P -93.958203423 Ry :3S 002: 3S -13.047106626 Ry :3PP002: 3P* -9.136118590 Ry :3P 002: 3P -8.767107502 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253468565 Ry :2S 003: 2S -29.451916300 Ry :2PP003: 2P* -23.781159666 Ry :2P 003: 2P -23.510090255 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033570 0.000000 14883.048372 14889.081942 :RTO002: 2 39.346609 0.000000 34991.525425 35030.872034 :RTO003: 3 61.078180 0.000000 6037.130286 6098.208466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0729145 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1349196 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6881995 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2769276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916543 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0029453 :DIS : CHARGE DISTANCE ( 0.0076220 for atom 1 spin 1) 0.0049079 :BIG check (qbig,qrms,qtot) 0.254D-02 0.381D-02 0.491D-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 10.01753 DISTAN 0.0012019 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0023456 :REDuction and DMIX in Broyd: 1.0902 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 64.2597 Expected 0.3745 Next 0.0187 All 51.5168 :INFO : Bounds 0.100D+00 0.200D+00 0.536D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 64.260 PRED 0.374 NEXT 0.019 :INFO : DMIXM and Projections 0.100D+00 0.187D-01 :DIRP : |BROYD|= 0.666D-03 |PRATT|= 0.251D-02 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.110D-01 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979003 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 103.013 0.000 0.000 -103.013 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -103.013 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -103.013000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44851E+00 :EFG001: EFG = 1.99191 *10**21 V / m**2 V20 TOT/SRF= 1.72504 -0.02746 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99595 0.00000 0.00000 -0.99595 0.00000 0.00000 0.00000 -0.99595 0.00000 0.00000 -0.99595 0.00000 0.00000 0.00000 1.99191 0.00000 0.00000 1.99191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.76411 *10**21 V / m**2 V20 TOT/SRF= 2.39379 0.00787 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38205 0.00000 0.00000 -1.38205 0.00000 0.00000 0.00000 -1.38205 0.00000 0.00000 -1.38205 0.00000 0.00000 0.00000 2.76411 0.00000 0.00000 2.76411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38086E+00 :EFG003: EFG = -0.69329 *10**21 V / m**2 V20 TOT/SRF= -0.60041 -0.03591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34665 0.00000 0.00000 0.34665 0.00000 0.00000 0.00000 0.34665 0.00000 0.00000 0.34665 0.00000 0.00000 0.00000 -0.69329 0.00000 0.00000 -0.69329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 393.340 0.000 0.000 -393.340 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4277376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4277376E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5827881E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5827881E-02 :DEN : DENSITY INTEGRALS = -6541.740994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08137 -0.08137 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99564 -0.99564 :VZERO:v0,v0c,v0x -0.74448 -0.08137 -0.66311 v5,v5c,v5x -0.74448 -0.08137 -0.66311 :VZERY:v0,v0c,v0x -1.76221 -0.99564 -0.76657 v5,v5c,v5x -1.76221 -0.99564 -0.76657 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261892 -3.4261892 -3.4205037 -3.4196875 -3.4196875 :EIG00006: -3.4190654 -2.4759107 -2.0543110 -2.0543110 -2.0541917 :EIG00011: -2.0541917 -2.0541413 -2.0532781 -2.0528245 -2.0527867 :EIG00016: -2.0519762 -2.0517168 -1.0800370 -1.0800370 -1.0794699 :EIG00021: -0.3966132 -0.2538615 0.0990634 0.2371746 0.2498255 :EIG00026: 0.2498255 0.2993465 0.3402912 0.3402912 0.4088882 :EIG00031: 0.4152903 0.4616036 0.4805731 0.4805731 0.5093147 :EIG00036: 0.6181715 0.6658940 0.6658940 0.7163453 0.7707355 :EIG00041: 0.8448798 0.8540273 0.8606334 0.8890640 0.8890640 :EIG00046: 0.9080986 1.1137843 1.1961974 1.1961974 1.2134326 :EIG00051: 1.2538804 1.2538804 1.4577406 1.4730327 1.4739247 :EIG00056: 1.4739247 1.4875563 1.5583609 1.6445452 1.6885374 :EIG00061: 1.8236139 1.8334153 1.8989060 1.8989060 1.9210463 :EIG00066: 1.9210463 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249826 0.281892 2.00000000 :BAN00027: 27 0.262068 0.307975 2.00000000 :BAN00028: 28 0.293769 0.340291 2.00000000 :BAN00029: 29 0.313369 0.372849 2.00000000 :BAN00030: 30 0.347714 0.412938 2.00000000 :BAN00031: 31 0.351844 0.461724 2.00000000 :BAN00032: 32 0.395238 0.470960 2.00000000 :BAN00033: 33 0.401501 0.483864 1.96674455 :BAN00034: 34 0.426646 0.515128 1.75087054 :BAN00035: 35 0.440241 0.567256 0.27459389 :BAN00036: 36 0.465218 0.633480 0.00779102 :BAN00037: 37 0.528115 0.673443 0.00000000 :BAN00038: 38 0.533012 0.737157 0.00000000 :BAN00039: 39 0.675760 0.800768 0.00000000 :BAN00040: 40 0.729613 0.840047 0.00000000 :BAN00041: 41 0.790093 0.890719 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97307 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56650 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.135636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4692 6.2241 0.0310 2.1350 4.3342 0.0000 1.2558 1.2909 1.1680 2.5095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0698 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1452 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.515147 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510510.0176 0.0104 0.4915 1.0191 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4381 9.9529 -2.0533 0.0003 -2.1638 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0914 0.2802 1.4979 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.725807 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.277032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9184 0.2912 0.0100 1.9737 3.9448 0.0000 0.0525 0.0620 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4689 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2837 0.3363 0.0092 0.3199 :VZZ003: EFG INSIDE SPHERE 3 = -0.713259 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728796319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318433858 Ry :2S 001: 2S -59.244606999 Ry :2PP001: 2P* -50.946600478 Ry :2P 001: 2P -50.029197018 Ry :3S 001: 3S -5.915110521 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 291.160 0.000 0.000 291.160 :1S 002: 1S -860.156246150 Ry :2S 002: 2S -108.289045518 Ry :2PP002: 2P* -96.645542754 Ry :2P 002: 2P -93.958266039 Ry :3S 002: 3S -13.047147975 Ry :3PP002: 3P* -9.136159657 Ry :3P 002: 3P -8.767148163 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253510573 Ry :2S 003: 2S -29.451960891 Ry :2PP003: 2P* -23.781203983 Ry :2P 003: 2P -23.510134590 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033173 0.000000 14883.049133 14889.082306 :RTO002: 2 39.347087 0.000000 34991.526155 35030.873242 :RTO003: 3 61.078501 0.000000 6037.130256 6098.208756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0730479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1347385 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6882615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2770323 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0028569 :DIS : CHARGE DISTANCE ( 0.0073492 for atom 1 spin 1) 0.0047450 :BIG check (qbig,qrms,qtot) 0.245D-02 0.368D-02 0.474D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01745 DISTAN 0.0011579 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0022724 :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9661 Expected 0.0187 Next 0.0141 All 0.9685 :INFO : Bounds 0.103D+00 0.200D+00 0.707D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 0.966 PRED 0.019 NEXT 0.014 :INFO : DMIXM and Projections 0.103D+00 0.141D-01 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.249D-02 ANGLE= 150.3 DEGREES :DIRB : |BROYD|= 0.560D-02 |PRATT|= 0.110D-01 ANGLE= 152.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.978955 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 102.180 0.000 0.000 -102.180 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -102.180 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -102.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44839E+00 :EFG001: EFG = 1.99578 *10**21 V / m**2 V20 TOT/SRF= 1.72840 -0.02757 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99789 0.00000 0.00000 -0.99789 0.00000 0.00000 0.00000 -0.99789 0.00000 0.00000 -0.99789 0.00000 0.00000 0.00000 1.99578 0.00000 0.00000 1.99578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.76865 *10**21 V / m**2 V20 TOT/SRF= 2.39772 0.00784 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38433 0.00000 0.00000 -1.38433 0.00000 0.00000 0.00000 -1.38433 0.00000 0.00000 -1.38433 0.00000 0.00000 0.00000 2.76865 0.00000 0.00000 2.76865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38094E+00 :EFG003: EFG = -0.68520 *10**21 V / m**2 V20 TOT/SRF= -0.59340 -0.03566 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34260 0.00000 0.00000 0.34260 0.00000 0.00000 0.00000 0.34260 0.00000 0.00000 0.34260 0.00000 0.00000 0.00000 -0.68520 0.00000 0.00000 -0.68520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 396.637 0.000 0.000 -396.637 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4130725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4130725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5822949E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5822949E-02 :DEN : DENSITY INTEGRALS = -6541.747714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08120 -0.08120 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74436 -0.08120 -0.66315 v5,v5c,v5x -0.74436 -0.08120 -0.66315 :VZERY:v0,v0c,v0x -1.76221 -0.99565 -0.76657 v5,v5c,v5x -1.76221 -0.99565 -0.76657 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261782 -3.4261782 -3.4205530 -3.4196759 -3.4196759 :EIG00006: -3.4191147 -2.4758308 -2.0542409 -2.0542409 -2.0541216 :EIG00011: -2.0541216 -2.0540710 -2.0532079 -2.0527549 -2.0527171 :EIG00016: -2.0519063 -2.0516469 -1.0799467 -1.0799467 -1.0794120 :EIG00021: -0.3966223 -0.2538646 0.0990788 0.2371482 0.2497926 :EIG00026: 0.2497926 0.2993270 0.3402615 0.3402615 0.4088731 :EIG00031: 0.4152516 0.4615978 0.4805407 0.4805407 0.5093248 :EIG00036: 0.6182488 0.6659230 0.6659230 0.7163447 0.7707602 :EIG00041: 0.8449768 0.8540086 0.8606925 0.8891087 0.8891087 :EIG00046: 0.9080647 1.1137988 1.1961973 1.1961973 1.2134699 :EIG00051: 1.2538841 1.2538841 1.4577327 1.4730251 1.4739352 :EIG00056: 1.4739352 1.4875533 1.5583554 1.6445585 1.6886048 :EIG00061: 1.8235885 1.8333894 1.8989242 1.8989242 1.9210379 :EIG00066: 1.9210379 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249793 0.281878 2.00000000 :BAN00027: 27 0.262041 0.307954 2.00000000 :BAN00028: 28 0.293766 0.340262 2.00000000 :BAN00029: 29 0.313356 0.372825 2.00000000 :BAN00030: 30 0.347675 0.412901 2.00000000 :BAN00031: 31 0.351785 0.461719 2.00000000 :BAN00032: 32 0.395227 0.470978 2.00000000 :BAN00033: 33 0.401469 0.483832 1.96683313 :BAN00034: 34 0.426629 0.515134 1.75093646 :BAN00035: 35 0.440206 0.567259 0.27452003 :BAN00036: 36 0.465235 0.633550 0.00771038 :BAN00037: 37 0.528111 0.673470 0.00000000 :BAN00038: 38 0.533006 0.737174 0.00000000 :BAN00039: 39 0.675780 0.800775 0.00000000 :BAN00040: 40 0.729682 0.840087 0.00000000 :BAN00041: 41 0.790136 0.890767 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97306 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56648 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.136027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4693 6.2244 0.0310 2.1350 4.3343 0.0000 1.2559 1.2908 1.1679 2.5098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0699 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1455 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.496002 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510410.0176 0.0105 0.4914 1.0190 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0570 -0.2945 0.0126 -0.4379 9.9529 -2.0532 0.0003 -2.1637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0915 0.2802 1.4978 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.729453 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.276833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0560 5.9184 0.2911 0.0099 1.9737 3.9448 0.0000 0.0525 0.0619 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2835 0.3362 0.0092 0.3198 :VZZ003: EFG INSIDE SPHERE 3 = -0.712045 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727386729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318383824 Ry :2S 001: 2S -59.244537654 Ry :2PP001: 2P* -50.946532019 Ry :2P 001: 2P -50.029128512 Ry :3S 001: 3S -5.915112795 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.229 0.000 0.000 293.229 :1S 002: 1S -860.156133698 Ry :2S 002: 2S -108.288946792 Ry :2PP002: 2P* -96.645441838 Ry :2P 002: 2P -93.958165418 Ry :3S 002: 3S -13.047074240 Ry :3PP002: 3P* -9.136086354 Ry :3P 002: 3P -8.767075393 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253446904 Ry :2S 003: 2S -29.451889577 Ry :2PP003: 2P* -23.781133529 Ry :2P 003: 2P -23.510064081 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033914 0.000000 14883.047765 14889.081678 :RTO002: 2 39.346105 0.000000 34991.525152 35030.871257 :RTO003: 3 61.077963 0.000000 6037.130350 6098.208313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0727413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1351291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6881241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2768325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0030272 :DIS : CHARGE DISTANCE ( 0.0078580 for atom 1 spin 1) 0.0050645 :BIG check (qbig,qrms,qtot) 0.262D-02 0.393D-02 0.506D-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 10.01762 DISTAN 0.0012434 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0024188 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0692 Expected 0.0141 Next 0.0168 All 1.0649 :INFO : Bounds 0.970D-01 0.200D+00 0.594D+01 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 1.069 PRED 0.014 NEXT 0.017 :INFO : DMIXM and Projections 0.970D-01 0.168D-01 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.250D-02 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.110D-01 ANGLE= 120.9 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 103.408 0.000 0.000 -103.408 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -103.408 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -103.408000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44839E+00 :EFG001: EFG = 1.99523 *10**21 V / m**2 V20 TOT/SRF= 1.72792 -0.02757 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99762 0.00000 0.00000 -0.99762 0.00000 0.00000 0.00000 -0.99762 0.00000 0.00000 -0.99762 0.00000 0.00000 0.00000 1.99523 0.00000 0.00000 1.99523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.76978 *10**21 V / m**2 V20 TOT/SRF= 2.39870 0.00786 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38489 0.00000 0.00000 -1.38489 0.00000 0.00000 0.00000 -1.38489 0.00000 0.00000 -1.38489 0.00000 0.00000 0.00000 2.76978 0.00000 0.00000 2.76978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38094E+00 :EFG003: EFG = -0.68526 *10**21 V / m**2 V20 TOT/SRF= -0.59345 -0.03565 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34263 0.00000 0.00000 0.34263 0.00000 0.00000 0.00000 0.34263 0.00000 0.00000 0.34263 0.00000 0.00000 0.00000 -0.68526 0.00000 0.00000 -0.68526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 395.774 0.000 0.000 -395.774 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4130272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4130272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5822404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5822404E-02 :DEN : DENSITY INTEGRALS = -6541.746820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08120 -0.08120 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74436 -0.08120 -0.66316 v5,v5c,v5x -0.74436 -0.08120 -0.66316 :VZERY:v0,v0c,v0x -1.76222 -0.99565 -0.76656 v5,v5c,v5x -1.76222 -0.99565 -0.76656 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261843 -3.4261843 -3.4205572 -3.4196821 -3.4196821 :EIG00006: -3.4191189 -2.4758333 -2.0542489 -2.0542489 -2.0541295 :EIG00011: -2.0541295 -2.0540793 -2.0532162 -2.0527618 -2.0527239 :EIG00016: -2.0519133 -2.0516538 -1.0799477 -1.0799477 -1.0794160 :EIG00021: -0.3966225 -0.2538641 0.0990745 0.2371443 0.2497906 :EIG00026: 0.2497906 0.2993222 0.3402607 0.3402607 0.4088691 :EIG00031: 0.4152486 0.4615916 0.4805376 0.4805376 0.5093192 :EIG00036: 0.6182496 0.6659201 0.6659201 0.7163447 0.7707559 :EIG00041: 0.8449765 0.8540062 0.8606898 0.8891074 0.8891074 :EIG00046: 0.9080639 1.1137993 1.1961945 1.1961945 1.2134647 :EIG00051: 1.2538836 1.2538836 1.4577328 1.4730260 1.4739332 :EIG00056: 1.4739332 1.4875521 1.5583551 1.6445579 1.6886042 :EIG00061: 1.8235882 1.8333877 1.8989232 1.8989232 1.9210378 :EIG00066: 1.9210378 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249791 0.281877 2.00000000 :BAN00027: 27 0.262038 0.307950 2.00000000 :BAN00028: 28 0.293764 0.340261 2.00000000 :BAN00029: 29 0.313355 0.372821 2.00000000 :BAN00030: 30 0.347671 0.412898 2.00000000 :BAN00031: 31 0.351782 0.461712 2.00000000 :BAN00032: 32 0.395221 0.470974 2.00000000 :BAN00033: 33 0.401465 0.483829 1.96683152 :BAN00034: 34 0.426624 0.515128 1.75093788 :BAN00035: 35 0.440201 0.567255 0.27451596 :BAN00036: 36 0.465230 0.633551 0.00771232 :BAN00037: 37 0.528107 0.673467 0.00000000 :BAN00038: 38 0.533002 0.737171 0.00000000 :BAN00039: 39 0.675776 0.800773 0.00000000 :BAN00040: 40 0.729682 0.840086 0.00000000 :BAN00041: 41 0.790135 0.890766 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97305 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56648 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.136053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4693 6.2244 0.0310 2.1350 4.3343 0.0000 1.2559 1.2908 1.1679 2.5098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0699 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1455 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.496553 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510410.0176 0.0105 0.4914 1.0190 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0570 -0.2945 0.0126 -0.4379 9.9529 -2.0532 0.0003 -2.1637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0915 0.2802 1.4978 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.728920 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.276825 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0560 5.9184 0.2911 0.0099 1.9737 3.9448 0.0000 0.0525 0.0619 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2835 0.3362 0.0092 0.3198 :VZZ003: EFG INSIDE SPHERE 3 = -0.712165 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727697281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318378491 Ry :2S 001: 2S -59.244537715 Ry :2PP001: 2P* -50.946531424 Ry :2P 001: 2P -50.029127976 Ry :3S 001: 3S -5.915118456 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 292.718 0.000 0.000 292.718 :1S 002: 1S -860.156154309 Ry :2S 002: 2S -108.288964440 Ry :2PP002: 2P* -96.645460100 Ry :2P 002: 2P -93.958183599 Ry :3S 002: 3S -13.047082409 Ry :3PP002: 3P* -9.136094443 Ry :3P 002: 3P -8.767083303 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253458752 Ry :2S 003: 2S -29.451898133 Ry :2PP003: 2P* -23.781142506 Ry :2P 003: 2P -23.510073032 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033929 0.000000 14883.047665 14889.081594 :RTO002: 2 39.346141 0.000000 34991.525425 35030.871566 :RTO003: 3 61.078012 0.000000 6037.130389 6098.208401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0727074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1351553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6881187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2768249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078635 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0030389 :DIS : CHARGE DISTANCE ( 0.0078635 for atom 1 spin 1) 0.0050727 :BIG check (qbig,qrms,qtot) 0.262D-02 0.393D-02 0.507D-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 10.01761 DISTAN 0.0012447 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0024251 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0018 Expected 0.0168 Next 0.0099 All 1.0025 :INFO : Bounds 0.967D-01 0.200D+00 0.101D+02 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 4.264 RED 1.002 PRED 0.017 NEXT 0.010 :INFO : DMIXM and Projections 0.967D-01 0.995D-02 :DIRP : |BROYD|= 0.676D-03 |PRATT|= 0.250D-02 ANGLE= 50.0 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.110D-01 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270065 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916793 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809348 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 103.056 0.000 0.000 -103.056 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -103.056 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -103.056000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44844E+00 :EFG001: EFG = 1.99679 *10**21 V / m**2 V20 TOT/SRF= 1.72927 -0.02749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99839 0.00000 0.00000 -0.99839 0.00000 0.00000 0.00000 -0.99839 0.00000 0.00000 -0.99839 0.00000 0.00000 0.00000 1.99679 0.00000 0.00000 1.99679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.76592 *10**21 V / m**2 V20 TOT/SRF= 2.39536 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38296 0.00000 0.00000 -1.38296 0.00000 0.00000 0.00000 -1.38296 0.00000 0.00000 -1.38296 0.00000 0.00000 0.00000 2.76592 0.00000 0.00000 2.76592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38090E+00 :EFG003: EFG = -0.68751 *10**21 V / m**2 V20 TOT/SRF= -0.59540 -0.03578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34375 0.00000 0.00000 0.34375 0.00000 0.00000 0.00000 0.34375 0.00000 0.00000 0.34375 0.00000 0.00000 0.00000 -0.68751 0.00000 0.00000 -0.68751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 396.205 0.000 0.000 -396.205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4275856E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4275856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825661E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5825661E-02 :DEN : DENSITY INTEGRALS = -6541.745209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08128 -0.08128 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74441 -0.08128 -0.66313 v5,v5c,v5x -0.74441 -0.08128 -0.66313 :VZERY:v0,v0c,v0x -1.76221 -0.99565 -0.76656 v5,v5c,v5x -1.76221 -0.99565 -0.76656 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261774 -3.4261774 -3.4205450 -3.4196754 -3.4196754 :EIG00006: -3.4191068 -2.4758647 -2.0542598 -2.0542598 -2.0541405 :EIG00011: -2.0541405 -2.0540893 -2.0532262 -2.0527750 -2.0527372 :EIG00016: -2.0519264 -2.0516670 -1.0799876 -1.0799876 -1.0794332 :EIG00021: -0.3966154 -0.2538611 0.0990783 0.2371668 0.2498053 :EIG00026: 0.2498053 0.2993442 0.3402739 0.3402739 0.4088754 :EIG00031: 0.4152611 0.4616085 0.4805533 0.4805533 0.5093288 :EIG00036: 0.6182114 0.6659102 0.6659102 0.7163455 0.7707566 :EIG00041: 0.8449319 0.8540202 0.8606686 0.8890901 0.8890901 :EIG00046: 0.9080772 1.1137890 1.1962034 1.1962034 1.2134605 :EIG00051: 1.2538839 1.2538839 1.4577357 1.4730280 1.4739316 :EIG00056: 1.4739316 1.4875568 1.5583588 1.6445535 1.6885728 :EIG00061: 1.8235997 1.8334028 1.8989186 1.8989186 1.9210407 :EIG00066: 1.9210407 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249805 0.281884 2.00000000 :BAN00027: 27 0.262059 0.307971 2.00000000 :BAN00028: 28 0.293770 0.340274 2.00000000 :BAN00029: 29 0.313364 0.372840 2.00000000 :BAN00030: 30 0.347695 0.412910 2.00000000 :BAN00031: 31 0.351810 0.461729 2.00000000 :BAN00032: 32 0.395234 0.470974 2.00000000 :BAN00033: 33 0.401483 0.483844 1.96679629 :BAN00034: 34 0.426634 0.515132 1.75092035 :BAN00035: 35 0.440218 0.567259 0.27455048 :BAN00036: 36 0.465234 0.633516 0.00772403 :BAN00037: 37 0.528114 0.673458 0.00000000 :BAN00038: 38 0.533010 0.737172 0.00000000 :BAN00039: 39 0.675776 0.800772 0.00000000 :BAN00040: 40 0.729649 0.840071 0.00000000 :BAN00041: 41 0.790117 0.890747 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97306 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.135870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4693 6.2243 0.0310 2.1350 4.3342 0.0000 1.2559 1.2908 1.1679 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0698 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1454 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.498581 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510510.0176 0.0104 0.4914 1.0190 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4380 9.9529 -2.0533 0.0003 -2.1638 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0914 0.2802 1.4979 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.728829 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.276924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0560 5.9184 0.2911 0.0100 1.9737 3.9448 0.0000 0.0525 0.0620 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2836 0.3362 0.0092 0.3198 :VZZ003: EFG INSIDE SPHERE 3 = -0.712336 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727736185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318439343 Ry :2S 001: 2S -59.244588733 Ry :2PP001: 2P* -50.946584440 Ry :2P 001: 2P -50.029180800 Ry :3S 001: 3S -5.915112933 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 292.940 0.000 0.000 292.940 :1S 002: 1S -860.156163281 Ry :2S 002: 2S -108.288972690 Ry :2PP002: 2P* -96.645468274 Ry :2P 002: 2P -93.958191781 Ry :3S 002: 3S -13.047094655 Ry :3PP002: 3P* -9.136106624 Ry :3P 002: 3P -8.767095529 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253461007 Ry :2S 003: 2S -29.451911428 Ry :2PP003: 2P* -23.781154419 Ry :2P 003: 2P -23.510085030 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033556 0.000000 14883.048753 14889.082309 :RTO002: 2 39.346373 0.000000 34991.525436 35030.871809 :RTO003: 3 61.078130 0.000000 6037.130262 6098.208392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0728681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1349726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6881714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2769241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270065 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916793 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809348 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076297 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0029390 :DIS : CHARGE DISTANCE ( 0.0076297 for atom 1 spin 1) 0.0049300 :BIG check (qbig,qrms,qtot) 0.254D-02 0.382D-02 0.493D-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 10.01759 DISTAN 0.0012108 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0023606 :REDuction and DMIX in Broyd: 1.0902 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9731 Expected 0.0099 Next 0.0081 All 0.9734 :INFO : Bounds 0.994D-01 0.200D+00 0.123D+02 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 4.257 RED 0.973 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.994D-01 0.814D-02 :DIRP : |BROYD|= 0.617D-03 |PRATT|= 0.250D-02 ANGLE= 152.8 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.110D-01 ANGLE= 155.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917320 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 103.265 0.000 0.000 -103.265 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -103.265 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -103.265000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44838E+00 :EFG001: EFG = 2.00169 *10**21 V / m**2 V20 TOT/SRF= 1.73351 -0.02755 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00084 0.00000 0.00000 -1.00084 0.00000 0.00000 0.00000 -1.00084 0.00000 0.00000 -1.00084 0.00000 0.00000 0.00000 2.00169 0.00000 0.00000 2.00169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.76891 *10**21 V / m**2 V20 TOT/SRF= 2.39795 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38446 0.00000 0.00000 -1.38446 0.00000 0.00000 0.00000 -1.38446 0.00000 0.00000 -1.38446 0.00000 0.00000 0.00000 2.76891 0.00000 0.00000 2.76891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38094E+00 :EFG003: EFG = -0.68379 *10**21 V / m**2 V20 TOT/SRF= -0.59218 -0.03567 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34190 0.00000 0.00000 0.34190 0.00000 0.00000 0.00000 0.34190 0.00000 0.00000 0.34190 0.00000 0.00000 0.00000 -0.68379 0.00000 0.00000 -0.68379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 397.528 0.000 0.000 -397.528 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274484E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5823352E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5823352E-02 :DEN : DENSITY INTEGRALS = -6541.747473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08119 -0.08119 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74434 -0.08119 -0.66315 v5,v5c,v5x -0.74434 -0.08119 -0.66315 :VZERY:v0,v0c,v0x -1.76221 -0.99565 -0.76656 v5,v5c,v5x -1.76221 -0.99565 -0.76656 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261703 -3.4261703 -3.4205785 -3.4196680 -3.4196680 :EIG00006: -3.4191402 -2.4758140 -2.0542421 -2.0542421 -2.0541228 :EIG00011: -2.0541228 -2.0540717 -2.0532087 -2.0527570 -2.0527192 :EIG00016: -2.0519082 -2.0516488 -1.0799326 -1.0799326 -1.0793934 :EIG00021: -0.3966221 -0.2538649 0.0990831 0.2371537 0.2497856 :EIG00026: 0.2497856 0.2993356 0.3402565 0.3402565 0.4088624 :EIG00031: 0.4152359 0.4616076 0.4805344 0.4805344 0.5093360 :EIG00036: 0.6182537 0.6659219 0.6659219 0.7163457 0.7707664 :EIG00041: 0.8449870 0.8540109 0.8607040 0.8891193 0.8891193 :EIG00046: 0.9080572 1.1137976 1.1962020 1.1962020 1.2134765 :EIG00051: 1.2538853 1.2538853 1.4577323 1.4730232 1.4739359 :EIG00056: 1.4739359 1.4875557 1.5583567 1.6445598 1.6886102 :EIG00061: 1.8235869 1.8333911 1.8989292 1.8989292 1.9210386 :EIG00066: 1.9210386 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249786 0.281875 2.00000000 :BAN00027: 27 0.262046 0.307962 2.00000000 :BAN00028: 28 0.293767 0.340257 2.00000000 :BAN00029: 29 0.313355 0.372828 2.00000000 :BAN00030: 30 0.347674 0.412886 2.00000000 :BAN00031: 31 0.351778 0.461728 2.00000000 :BAN00032: 32 0.395226 0.470983 2.00000000 :BAN00033: 33 0.401464 0.483825 1.96684024 :BAN00034: 34 0.426622 0.515130 1.75097035 :BAN00035: 35 0.440196 0.567258 0.27450441 :BAN00036: 36 0.465240 0.633554 0.00768499 :BAN00037: 37 0.528110 0.673469 0.00000000 :BAN00038: 38 0.533006 0.737180 0.00000000 :BAN00039: 39 0.675784 0.800777 0.00000000 :BAN00040: 40 0.729688 0.840094 0.00000000 :BAN00041: 41 0.790139 0.890777 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97305 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56648 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.136079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4693 6.2245 0.0310 2.1350 4.3343 0.0000 1.2560 1.2907 1.1678 2.5099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0699 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1455 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.485831 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510410.0176 0.0105 0.4914 1.0190 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0570 -0.2945 0.0126 -0.4379 9.9529 -2.0532 0.0003 -2.1637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0915 0.2802 1.4978 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.730242 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.276804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0560 5.9184 0.2910 0.0099 1.9737 3.9448 0.0000 0.0525 0.0619 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0793 0.0076 -0.2891 0.0008 -0.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2835 0.3362 0.0092 0.3198 :VZZ003: EFG INSIDE SPHERE 3 = -0.711791 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727375974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318400849 Ry :2S 001: 2S -59.244546976 Ry :2PP001: 2P* -50.946542207 Ry :2P 001: 2P -50.029138627 Ry :3S 001: 3S -5.915115777 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.744 0.000 0.000 293.744 :1S 002: 1S -860.156149727 Ry :2S 002: 2S -108.288960032 Ry :2PP002: 2P* -96.645455726 Ry :2P 002: 2P -93.958179220 Ry :3S 002: 3S -13.047076207 Ry :3PP002: 3P* -9.136088204 Ry :3P 002: 3P -8.767077021 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253416008 Ry :2S 003: 2S -29.451862320 Ry :2PP003: 2P* -23.781105745 Ry :2P 003: 2P -23.510036329 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033947 0.000000 14883.047871 14889.081818 :RTO002: 2 39.346000 0.000000 34991.525516 35030.871516 :RTO003: 3 61.077759 0.000000 6037.130313 6098.208072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0726905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1351815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6881112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2768043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0033329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0030454 :DIS : CHARGE DISTANCE ( 0.0079048 for atom 1 spin 1) 0.0051042 :BIG check (qbig,qrms,qtot) 0.263D-02 0.396D-02 0.510D-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 10.01768 DISTAN 0.0012529 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0024376 :REDuction and DMIX in Broyd: 1.0898 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0337 Expected 0.0081 Next 0.0088 All 1.0328 :INFO : Bounds 0.962D-01 0.200D+00 0.113D+02 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 4.302 RED 1.034 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.962D-01 0.883D-02 :DIRP : |BROYD|= 0.293D-03 |PRATT|= 0.253D-02 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.110D-01 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 103.784 0.000 0.000 -103.784 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -103.784 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -103.784000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44840E+00 :EFG001: EFG = 2.00036 *10**21 V / m**2 V20 TOT/SRF= 1.73236 -0.02752 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00018 0.00000 0.00000 -1.00018 0.00000 0.00000 0.00000 -1.00018 0.00000 0.00000 -1.00018 0.00000 0.00000 0.00000 2.00036 0.00000 0.00000 2.00036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.76751 *10**21 V / m**2 V20 TOT/SRF= 2.39674 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38376 0.00000 0.00000 -1.38376 0.00000 0.00000 0.00000 -1.38376 0.00000 0.00000 -1.38376 0.00000 0.00000 0.00000 2.76751 0.00000 0.00000 2.76751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38092E+00 :EFG003: EFG = -0.68562 *10**21 V / m**2 V20 TOT/SRF= -0.59376 -0.03572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34281 0.00000 0.00000 0.34281 0.00000 0.00000 0.00000 0.34281 0.00000 0.00000 0.34281 0.00000 0.00000 0.00000 -0.68562 0.00000 0.00000 -0.68562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 396.991 0.000 0.000 -396.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4275173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4275173E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5824473E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5824473E-02 :DEN : DENSITY INTEGRALS = -6541.746671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08123 -0.08123 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74437 -0.08123 -0.66314 v5,v5c,v5x -0.74437 -0.08123 -0.66314 :VZERY:v0,v0c,v0x -1.76221 -0.99565 -0.76656 v5,v5c,v5x -1.76221 -0.99565 -0.76656 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261716 -3.4261716 -3.4205635 -3.4196694 -3.4196694 :EIG00006: -3.4191252 -2.4758365 -2.0542486 -2.0542486 -2.0541293 :EIG00011: -2.0541293 -2.0540781 -2.0532151 -2.0527637 -2.0527258 :EIG00016: -2.0519149 -2.0516555 -1.0799569 -1.0799569 -1.0794111 :EIG00021: -0.3966189 -0.2538628 0.0990815 0.2371601 0.2497946 :EIG00026: 0.2497946 0.2993403 0.3402644 0.3402644 0.4088685 :EIG00031: 0.4152471 0.4616097 0.4805431 0.4805431 0.5093343 :EIG00036: 0.6182354 0.6659176 0.6659176 0.7163456 0.7707631 :EIG00041: 0.8449630 0.8540154 0.8606887 0.8891064 0.8891064 :EIG00046: 0.9080659 1.1137936 1.1962029 1.1962029 1.2134702 :EIG00051: 1.2538849 1.2538849 1.4577339 1.4730254 1.4739343 :EIG00056: 1.4739343 1.4875563 1.5583579 1.6445571 1.6885941 :EIG00061: 1.8235920 1.8333959 1.8989247 1.8989247 1.9210394 :EIG00066: 1.9210394 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249795 0.281879 2.00000000 :BAN00027: 27 0.262052 0.307967 2.00000000 :BAN00028: 28 0.293769 0.340264 2.00000000 :BAN00029: 29 0.313359 0.372834 2.00000000 :BAN00030: 30 0.347684 0.412897 2.00000000 :BAN00031: 31 0.351793 0.461731 2.00000000 :BAN00032: 32 0.395231 0.470980 2.00000000 :BAN00033: 33 0.401473 0.483834 1.96681978 :BAN00034: 34 0.426628 0.515131 1.75094449 :BAN00035: 35 0.440206 0.567259 0.27451984 :BAN00036: 36 0.465238 0.633537 0.00770073 :BAN00037: 37 0.528113 0.673465 0.00000000 :BAN00038: 38 0.533009 0.737178 0.00000000 :BAN00039: 39 0.675782 0.800775 0.00000000 :BAN00040: 40 0.729671 0.840084 0.00000000 :BAN00041: 41 0.790130 0.890764 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97306 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.135984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4693 6.2244 0.0310 2.1350 4.3343 0.0000 1.2559 1.2907 1.1679 2.5099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0699 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1455 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.491002 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510410.0176 0.0104 0.4914 1.0190 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4379 9.9529 -2.0532 0.0003 -2.1637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0914 0.2802 1.4978 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.729632 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.276858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0560 5.9184 0.2911 0.0100 1.9737 3.9448 0.0000 0.0525 0.0619 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2835 0.3362 0.0092 0.3198 :VZZ003: EFG INSIDE SPHERE 3 = -0.712035 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727479391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318411433 Ry :2S 001: 2S -59.244560455 Ry :2PP001: 2P* -50.946555654 Ry :2P 001: 2P -50.029152070 Ry :3S 001: 3S -5.915113047 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.410 0.000 0.000 293.410 :1S 002: 1S -860.156154900 Ry :2S 002: 2S -108.288964650 Ry :2PP002: 2P* -96.645460330 Ry :2P 002: 2P -93.958183825 Ry :3S 002: 3S -13.047082990 Ry :3PP002: 3P* -9.136094980 Ry :3P 002: 3P -8.767083833 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253437592 Ry :2S 003: 2S -29.451884940 Ry :2PP003: 2P* -23.781128262 Ry :2P 003: 2P -23.510058852 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033785 0.000000 14883.048187 14889.081971 :RTO002: 2 39.346141 0.000000 34991.525492 35030.871633 :RTO003: 3 61.077929 0.000000 6037.130301 6098.208229 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0727754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1350867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6881366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2768582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0029981 :DIS : CHARGE DISTANCE ( 0.0077902 for atom 1 spin 1) 0.0050310 :BIG check (qbig,qrms,qtot) 0.260D-02 0.390D-02 0.503D-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 10.01765 DISTAN 0.0012344 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0024027 :REDuction and DMIX in Broyd: 1.0900 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9854 Expected 0.0088 Next 0.0075 All 0.9856 :INFO : Bounds 0.976D-01 0.200D+00 0.133D+02 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 0.985 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.976D-01 0.754D-02 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.255D-02 ANGLE= 134.2 DEGREES :DIRB : |BROYD|= 0.766D-03 |PRATT|= 0.110D-01 ANGLE= 145.0 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269702 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917088 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 103.581 0.000 0.000 -103.581 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -103.581 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -103.581000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44839E+00 :EFG001: EFG = 1.99868 *10**21 V / m**2 V20 TOT/SRF= 1.73091 -0.02754 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99934 0.00000 0.00000 -0.99934 0.00000 0.00000 0.00000 -0.99934 0.00000 0.00000 -0.99934 0.00000 0.00000 0.00000 1.99868 0.00000 0.00000 1.99868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.76813 *10**21 V / m**2 V20 TOT/SRF= 2.39727 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38406 0.00000 0.00000 -1.38406 0.00000 0.00000 0.00000 -1.38406 0.00000 0.00000 -1.38406 0.00000 0.00000 0.00000 2.76813 0.00000 0.00000 2.76813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38093E+00 :EFG003: EFG = -0.68458 *10**21 V / m**2 V20 TOT/SRF= -0.59286 -0.03570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34229 0.00000 0.00000 0.34229 0.00000 0.00000 0.00000 0.34229 0.00000 0.00000 0.34229 0.00000 0.00000 0.00000 -0.68458 0.00000 0.00000 -0.68458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 397.352 0.000 0.000 -397.352 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131695E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4131695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4274756E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5823797E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5823797E-02 :DEN : DENSITY INTEGRALS = -6541.746666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08121 -0.08121 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99565 -0.99565 :VZERO:v0,v0c,v0x -0.74436 -0.08121 -0.66315 v5,v5c,v5x -0.74436 -0.08121 -0.66315 :VZERY:v0,v0c,v0x -1.76221 -0.99565 -0.76656 v5,v5c,v5x -1.76221 -0.99565 -0.76656 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261738 -3.4261738 -3.4205673 -3.4196715 -3.4196715 :EIG00006: -3.4191290 -2.4758172 -2.0542539 -2.0542539 -2.0541345 :EIG00011: -2.0541345 -2.0540834 -2.0532204 -2.0527689 -2.0527310 :EIG00016: -2.0519201 -2.0516607 -1.0799376 -1.0799376 -1.0793944 :EIG00021: -0.3966238 -0.2538680 0.0990806 0.2371547 0.2497896 :EIG00026: 0.2497896 0.2993355 0.3402590 0.3402590 0.4088670 :EIG00031: 0.4152437 0.4616054 0.4805391 0.4805391 0.5093321 :EIG00036: 0.6182467 0.6659182 0.6659182 0.7163455 0.7707611 :EIG00041: 0.8449793 0.8540121 0.8607002 0.8891173 0.8891173 :EIG00046: 0.9080620 1.1137982 1.1962009 1.1962009 1.2134717 :EIG00051: 1.2538839 1.2538839 1.4577328 1.4730230 1.4739351 :EIG00056: 1.4739351 1.4875557 1.5583563 1.6445583 1.6886049 :EIG00061: 1.8235911 1.8333957 1.8989272 1.8989272 1.9210408 :EIG00066: 1.9210408 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249790 0.281876 2.00000000 :BAN00027: 27 0.262047 0.307962 2.00000000 :BAN00028: 28 0.293766 0.340259 2.00000000 :BAN00029: 29 0.313355 0.372829 2.00000000 :BAN00030: 30 0.347678 0.412894 2.00000000 :BAN00031: 31 0.351786 0.461726 2.00000000 :BAN00032: 32 0.395228 0.470980 2.00000000 :BAN00033: 33 0.401469 0.483830 1.96682941 :BAN00034: 34 0.426625 0.515130 1.75095427 :BAN00035: 35 0.440202 0.567257 0.27451558 :BAN00036: 36 0.465236 0.633548 0.00770073 :BAN00037: 37 0.528111 0.673466 0.00000000 :BAN00038: 38 0.533006 0.737176 0.00000000 :BAN00039: 39 0.675781 0.800778 0.00000000 :BAN00040: 40 0.729682 0.840090 0.00000000 :BAN00041: 41 0.790135 0.890774 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97306 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56648 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.136024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4693 6.2244 0.0310 2.1350 4.3343 0.0000 1.2560 1.2907 1.1678 2.5099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0699 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1455 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.490333 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689172 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510410.0176 0.0105 0.4914 1.0190 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4379 9.9529 -2.0533 0.0003 -2.1637 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0914 0.2802 1.4978 0.2530 0.0647 0.3712 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.729837 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.276821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0560 5.9184 0.2911 0.0099 1.9737 3.9448 0.0000 0.0525 0.0619 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4688 5.8185 -1.0793 0.0076 -0.2891 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2835 0.3362 0.0092 0.3198 :VZZ003: EFG INSIDE SPHERE 3 = -0.711913 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727583374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318413839 Ry :2S 001: 2S -59.244559298 Ry :2PP001: 2P* -50.946554870 Ry :2P 001: 2P -50.029151255 Ry :3S 001: 3S -5.915115189 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.640 0.000 0.000 293.640 :1S 002: 1S -860.156158974 Ry :2S 002: 2S -108.288969441 Ry :2PP002: 2P* -96.645465008 Ry :2P 002: 2P -93.958188518 Ry :3S 002: 3S -13.047088349 Ry :3PP002: 3P* -9.136100311 Ry :3P 002: 3P -8.767089158 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253407730 Ry :2S 003: 2S -29.451858932 Ry :2PP003: 2P* -23.781101795 Ry :2P 003: 2P -23.510032415 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033847 0.000000 14883.048121 14889.081968 :RTO002: 2 39.346230 0.000000 34991.525477 35030.871707 :RTO003: 3 61.077753 0.000000 6037.130248 6098.208001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0727266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1351265 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6881399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2768208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269702 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6917088 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0078346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0030304 :DIS : CHARGE DISTANCE ( 0.0078346 for atom 1 spin 1) 0.0050540 :BIG check (qbig,qrms,qtot) 0.261D-02 0.392D-02 0.505D-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 10.01764 DISTAN 0.0012413 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0024196 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0063 Expected 0.0075 Next 0.0094 All 1.0070 :INFO : Bounds 0.969D-01 0.200D+00 0.106D+02 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 4.354 RED 1.006 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.969D-01 0.943D-02 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.255D-02 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.639D-02 |PRATT|= 0.110D-01 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916000 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.979058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 103.712 0.000 0.000 -103.712 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -103.712 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -103.712000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.44852E+00 :EFG001: EFG = 1.98856 *10**21 V / m**2 V20 TOT/SRF= 1.72214 -0.02743 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99428 0.00000 0.00000 -0.99428 0.00000 0.00000 0.00000 -0.99428 0.00000 0.00000 -0.99428 0.00000 0.00000 0.00000 1.98856 0.00000 0.00000 1.98856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.76160 *10**21 V / m**2 V20 TOT/SRF= 2.39161 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.38080 0.00000 0.00000 -1.38080 0.00000 0.00000 0.00000 -1.38080 0.00000 0.00000 -1.38080 0.00000 0.00000 0.00000 2.76160 0.00000 0.00000 2.76160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.38084E+00 :EFG003: EFG = -0.69232 *10**21 V / m**2 V20 TOT/SRF= -0.59957 -0.03595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.34616 0.00000 0.00000 0.34616 0.00000 0.00000 0.00000 0.34616 0.00000 0.00000 0.34616 0.00000 0.00000 0.00000 -0.69232 0.00000 0.00000 -0.69232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 394.955 0.000 0.000 -394.955 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4277983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4277983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5829020E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5829020E-02 :DEN : DENSITY INTEGRALS = -6541.741716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08138 -0.08138 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99564 -0.99564 :VZERO:v0,v0c,v0x -0.74449 -0.08138 -0.66310 v5,v5c,v5x -0.74449 -0.08138 -0.66310 :VZERY:v0,v0c,v0x -1.76220 -0.99564 -0.76657 v5,v5c,v5x -1.76220 -0.99564 -0.76657 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4261842 -3.4261842 -3.4204902 -3.4196826 -3.4196826 :EIG00006: -3.4190519 -2.4759161 -2.0542991 -2.0542991 -2.0541797 :EIG00011: -2.0541797 -2.0541284 -2.0532652 -2.0528150 -2.0527771 :EIG00016: -2.0519665 -2.0517071 -1.0800467 -1.0800467 -1.0794692 :EIG00021: -0.3966112 -0.2538619 0.0990716 0.2371833 0.2498325 :EIG00026: 0.2498325 0.2993547 0.3402957 0.3402957 0.4088984 :EIG00031: 0.4153006 0.4616106 0.4805817 0.4805817 0.5093195 :EIG00036: 0.6181604 0.6658960 0.6658960 0.7163455 0.7707414 :EIG00041: 0.8448684 0.8540328 0.8606313 0.8890609 0.8890609 :EIG00046: 0.9081048 1.1137821 1.1962039 1.1962039 1.2134401 :EIG00051: 1.2538810 1.2538810 1.4577402 1.4730319 1.4739277 :EIG00056: 1.4739277 1.4875586 1.5583606 1.6445460 1.6885298 :EIG00061: 1.8236192 1.8334217 1.8989061 1.8989061 1.9210470 :EIG00066: 1.9210470 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.249832 0.281894 2.00000000 :BAN00027: 27 0.262076 0.307983 2.00000000 :BAN00028: 28 0.293772 0.340296 2.00000000 :BAN00029: 29 0.313373 0.372858 2.00000000 :BAN00030: 30 0.347724 0.412948 2.00000000 :BAN00031: 31 0.351856 0.461732 2.00000000 :BAN00032: 32 0.395247 0.470965 2.00000000 :BAN00033: 33 0.401511 0.483873 1.96674012 :BAN00034: 34 0.426655 0.515138 1.75085243 :BAN00035: 35 0.440251 0.567262 0.27461687 :BAN00036: 36 0.465227 0.633470 0.00779057 :BAN00037: 37 0.528122 0.673445 0.00000000 :BAN00038: 38 0.533019 0.737160 0.00000000 :BAN00039: 39 0.675765 0.800769 0.00000000 :BAN00040: 40 0.729603 0.840046 0.00000000 :BAN00041: 41 0.790089 0.890716 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97308 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56650 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.135561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4031 6.4692 6.2241 0.0310 2.1350 4.3342 0.0000 1.2557 1.2909 1.1681 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0965 -0.3378 6.0698 -3.3796 0.0789 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.2176 0.3994 0.2523 6.1452 0.3923 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.517834 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.689312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.510610.0176 0.0104 0.4915 1.0191 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0571 -0.2945 0.0126 -0.4381 9.9529 -2.0533 0.0003 -2.1639 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0914 0.2803 1.4980 0.2530 0.0647 0.3713 0.0101 0.3943 :VZZ002: EFG INSIDE SPHERE 2 = 2.726912 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.277069 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9184 0.2912 0.0100 1.9737 3.9448 0.0000 0.0525 0.0620 0.0429 0.1338 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4689 5.8185 -1.0794 0.0076 -0.2891 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2394 0.0999 0.2647 0.2837 0.3363 0.0092 0.3199 :VZZ003: EFG INSIDE SPHERE 3 = -0.712989 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728344750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318482721 Ry :2S 001: 2S -59.244635813 Ry :2PP001: 2P* -50.946632079 Ry :2P 001: 2P -50.029228367 Ry :3S 001: 3S -5.915103526 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 292.143 0.000 0.000 292.143 :1S 002: 1S -860.156209140 Ry :2S 002: 2S -108.289014070 Ry :2PP002: 2P* -96.645510102 Ry :2P 002: 2P -93.958233546 Ry :3S 002: 3S -13.047135821 Ry :3PP002: 3P* -9.136147638 Ry :3P 002: 3P -8.767136497 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.253495846 Ry :2S 003: 2S -29.451953337 Ry :2PP003: 2P* -23.781195495 Ry :2P 003: 2P -23.510126158 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.033033 0.000000 14883.049845 14889.082878 :RTO002: 2 39.347078 0.000000 34991.525600 35030.872678 :RTO003: 3 61.078466 0.000000 6037.130176 6098.208641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0731245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1346637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6882798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2770689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6916000 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2809149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0028119 :DIS : CHARGE DISTANCE ( 0.0072735 for atom 1 spin 1) 0.0046942 :BIG check (qbig,qrms,qtot) 0.242D-02 0.364D-02 0.469D-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 10.01746 DISTAN 0.0011509 :CHARG: CLM CHARGE TOTAL 4.51098 DISTAN 0.0022498 :REDuction and DMIX in Broyd: 1.0907 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9285 Expected 0.0094 Next 0.0377 All 0.9297 :INFO : Bounds 0.104D+00 0.200D+00 0.265D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.928 PRED 0.009 NEXT 0.038 :INFO : DMIXM and Projections 0.104D+00 0.377D-01 :DIRP : |BROYD|= 0.176D-01 |PRATT|= 0.250D-02 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.839D-01 |PRATT|= 0.110D-01 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0822279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.978935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 102.812 0.000 0.000 -102.812 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -102.812 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -102.812000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45025E+00 :EFG001: EFG = 1.83622 *10**21 V / m**2 V20 TOT/SRF= 1.59021 -0.02613 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91811 0.00000 0.00000 -0.91811 0.00000 0.00000 0.00000 -0.91811 0.00000 0.00000 -0.91811 0.00000 0.00000 0.00000 1.83622 0.00000 0.00000 1.83622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19971E+00 :EFG002: EFG = 2.67644 *10**21 V / m**2 V20 TOT/SRF= 2.31786 0.00791 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33822 0.00000 0.00000 -1.33822 0.00000 0.00000 0.00000 -1.33822 0.00000 0.00000 -1.33822 0.00000 0.00000 0.00000 2.67644 0.00000 0.00000 2.67644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37964E+00 :EFG003: EFG = -0.78833 *10**21 V / m**2 V20 TOT/SRF= -0.68272 -0.03920 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39417 0.00000 0.00000 0.39417 0.00000 0.00000 0.00000 0.39417 0.00000 0.00000 0.39417 0.00000 0.00000 0.00000 -0.78833 0.00000 0.00000 -0.78833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 364.597 0.000 0.000 -364.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4320505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4320505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5894646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5894646E-02 :DEN : DENSITY INTEGRALS = -6541.674929 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08365 -0.08365 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74618 -0.08365 -0.66252 v5,v5c,v5x -0.74618 -0.08365 -0.66252 :VZERY:v0,v0c,v0x -1.76208 -0.99546 -0.76662 v5,v5c,v5x -1.76208 -0.99546 -0.76662 :VZERX:v0,v0c,v0x -0.73573 0.00000 -0.73573 v5,v5c,v5x -0.73573 0.00000 -0.73573 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4263328 -3.4263328 -3.4198394 -3.4198394 -3.4194261 :EIG00006: -3.4179882 -2.4771851 -2.0549248 -2.0549248 -2.0548051 :EIG00011: -2.0548051 -2.0547506 -2.0538859 -2.0534528 -2.0534153 :EIG00016: -2.0526089 -2.0523493 -1.0814480 -1.0814480 -1.0804278 :EIG00021: -0.3964629 -0.2537993 0.0989523 0.2375413 0.2503998 :EIG00026: 0.2503998 0.2995855 0.3407735 0.3407735 0.4093401 :EIG00031: 0.4160786 0.4616585 0.4811501 0.4811501 0.5091348 :EIG00036: 0.6170461 0.6656134 0.6656134 0.7163416 0.7704737 :EIG00041: 0.8434424 0.8542960 0.8597432 0.8883380 0.8883380 :EIG00046: 0.9086751 1.1135887 1.1962367 1.1962367 1.2130284 :EIG00051: 1.2538386 1.2538386 1.4578331 1.4731414 1.4738377 :EIG00056: 1.4738377 1.4875933 1.5584070 1.6443909 1.6875640 :EIG00061: 1.8239972 1.8337667 1.8986318 1.8986318 1.9211311 :EIG00066: 1.9211311 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250400 0.282132 2.00000000 :BAN00027: 27 0.262442 0.308244 2.00000000 :BAN00028: 28 0.293856 0.340774 2.00000000 :BAN00029: 29 0.313595 0.373224 2.00000000 :BAN00030: 30 0.348326 0.413696 2.00000000 :BAN00031: 31 0.352775 0.461780 2.00000000 :BAN00032: 32 0.395510 0.470761 2.00000000 :BAN00033: 33 0.402077 0.484445 1.96557589 :BAN00034: 34 0.427063 0.515258 1.74943350 :BAN00035: 35 0.440919 0.567328 0.27595581 :BAN00036: 36 0.465094 0.632466 0.00903480 :BAN00037: 37 0.528272 0.673184 0.00000000 :BAN00038: 38 0.533186 0.736945 0.00000000 :BAN00039: 39 0.675551 0.800665 0.00000000 :BAN00040: 40 0.728586 0.839477 0.00000000 :BAN00041: 41 0.789492 0.889973 0.00000000 Energy to separate low and high energystates: 0.04895 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97336 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4025 6.4683 6.2194 0.0310 2.1348 4.3335 0.0000 1.2525 1.2927 1.1709 2.5034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0695 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.2178 0.3988 0.2527 6.1409 0.3928 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.899097 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512310.0176 0.0104 0.4922 1.0201 0.0000 2.0057 2.0046 2.0033 4.0040 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4402 9.9529 -2.0539 0.0003 -2.1667 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.2809 1.4999 0.2533 0.0646 0.3720 0.0101 0.3948 :VZZ002: EFG INSIDE SPHERE 2 = 2.689040 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0564 5.9188 0.2938 0.0100 1.9738 3.9451 0.0000 0.0529 0.0625 0.0438 0.1346 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4701 5.8187 -1.0807 0.0076 -0.2891 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2397 0.1002 0.2650 0.2862 0.3368 0.0092 0.3200 :VZZ003: EFG INSIDE SPHERE 3 = -0.726404 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.738714039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8847437116 = 26.2654396452 sum_i Sigma_oo(i)*n(i)/2= 82.4940049094 *n/2= 82.3937358388 :EORB -0.662809675604 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319417042 Ry :2S 001: 2S -59.245643011 Ry :2PP001: 2P* -50.947651469 Ry :2P 001: 2P -50.030246229 Ry :3S 001: 3S -5.914939389 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.223 0.000 0.000 273.223 :1S 002: 1S -860.156922048 Ry :2S 002: 2S -108.289646650 Ry :2PP002: 2P* -96.646150078 Ry :2P 002: 2P -93.958872481 Ry :3S 002: 3S -13.047792632 Ry :3PP002: 3P* -9.136802418 Ry :3P 002: 3P -8.767791206 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254639693 Ry :2S 003: 2S -29.453169158 Ry :2PP003: 2P* -23.782403146 Ry :2P 003: 2P -23.511334307 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.022365 0.000000 14883.072806 14889.095171 :RTO002: 2 39.358738 0.000000 34991.527508 35030.886246 :RTO003: 3 61.087675 0.000000 6037.129360 6098.217035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0784024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901769 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0822279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001690 :DIS : CHARGE DISTANCE ( 0.0001690 for atom 3 spin 1) 0.0001439 :BIG check (qbig,qrms,qtot) 0.563D-04 0.104D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01493 DISTAN 0.0000966 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000615 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0624 Expected 0.0377 Next 0.9955 All 0.0319 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.859 RED 0.062 PRED 0.038 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.182D-03 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.336D-03 ANGLE= 8.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0822362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901508 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 91.374 0.000 0.000 -91.374 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -91.374 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -91.374000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45025E+00 :EFG001: EFG = 1.83622 *10**21 V / m**2 V20 TOT/SRF= 1.59021 -0.02614 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91811 0.00000 0.00000 -0.91811 0.00000 0.00000 0.00000 -0.91811 0.00000 0.00000 -0.91811 0.00000 0.00000 0.00000 1.83622 0.00000 0.00000 1.83622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19971E+00 :EFG002: EFG = 2.67695 *10**21 V / m**2 V20 TOT/SRF= 2.31831 0.00790 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33848 0.00000 0.00000 -1.33848 0.00000 0.00000 0.00000 -1.33848 0.00000 0.00000 -1.33848 0.00000 0.00000 0.00000 2.67695 0.00000 0.00000 2.67695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37965E+00 :EFG003: EFG = -0.78646 *10**21 V / m**2 V20 TOT/SRF= -0.68109 -0.03916 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39323 0.00000 0.00000 0.39323 0.00000 0.00000 0.00000 0.39323 0.00000 0.00000 0.39323 0.00000 0.00000 0.00000 -0.78646 0.00000 0.00000 -0.78646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 364.391 0.000 0.000 -364.391 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4320368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4320368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5893035E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5893035E-02 :DEN : DENSITY INTEGRALS = -6541.674054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08364 -0.08364 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74617 -0.08364 -0.66253 v5,v5c,v5x -0.74617 -0.08364 -0.66253 :VZERY:v0,v0c,v0x -1.76209 -0.99546 -0.76663 v5,v5c,v5x -1.76209 -0.99546 -0.76663 :VZERX:v0,v0c,v0x -0.73573 0.00000 -0.73573 v5,v5c,v5x -0.73573 0.00000 -0.73573 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4263396 -3.4263396 -3.4198462 -3.4198462 -3.4194311 :EIG00006: -3.4179932 -2.4771880 -2.0549265 -2.0549265 -2.0548067 :EIG00011: -2.0548067 -2.0547523 -2.0538876 -2.0534547 -2.0534172 :EIG00016: -2.0526108 -2.0523513 -1.0814478 -1.0814478 -1.0804343 :EIG00021: -0.3964630 -0.2537991 0.0989525 0.2375375 0.2503968 :EIG00026: 0.2503968 0.2995794 0.3407713 0.3407713 0.4093370 :EIG00031: 0.4160746 0.4616523 0.4811459 0.4811459 0.5091282 :EIG00036: 0.6170481 0.6656128 0.6656128 0.7163406 0.7704733 :EIG00041: 0.8434461 0.8542925 0.8597406 0.8883362 0.8883362 :EIG00046: 0.9086735 1.1135889 1.1962352 1.1962352 1.2130282 :EIG00051: 1.2538394 1.2538394 1.4578317 1.4731406 1.4738371 :EIG00056: 1.4738371 1.4875920 1.5584041 1.6443915 1.6875641 :EIG00061: 1.8239959 1.8337639 1.8986319 1.8986319 1.9211285 :EIG00066: 1.9211285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250397 0.282130 2.00000000 :BAN00027: 27 0.262438 0.308238 2.00000000 :BAN00028: 28 0.293854 0.340771 2.00000000 :BAN00029: 29 0.313593 0.373219 2.00000000 :BAN00030: 30 0.348321 0.413692 2.00000000 :BAN00031: 31 0.352770 0.461774 2.00000000 :BAN00032: 32 0.395506 0.470760 2.00000000 :BAN00033: 33 0.402072 0.484441 1.96558048 :BAN00034: 34 0.427059 0.515255 1.74943123 :BAN00035: 35 0.440914 0.567325 0.27595015 :BAN00036: 36 0.465092 0.632467 0.00902636 :BAN00037: 37 0.528268 0.673183 0.00000000 :BAN00038: 38 0.533181 0.736944 0.00000000 :BAN00039: 39 0.675550 0.800662 0.00000000 :BAN00040: 40 0.728587 0.839477 0.00000000 :BAN00041: 41 0.789492 0.889971 0.00000000 Energy to separate low and high energystates: 0.04895 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97335 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56660 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4678 6.2240 0.0310 2.1345 4.3333 0.0000 1.2504 1.2978 1.1701 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0695 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2523 6.1454 0.3926 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.075432 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511910.0175 0.0105 0.4921 1.0198 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4402 9.9529 -2.0539 0.0003 -2.1667 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0907 0.2796 1.4995 0.2530 0.0646 0.3714 0.0102 0.3949 :VZZ002: EFG INSIDE SPHERE 2 = 2.685649 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9186 0.2922 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0428 0.1343 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4701 5.8187 -1.0807 0.0076 -0.2891 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2644 0.2846 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.754738 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.744444154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319433850 Ry :2S 001: 2S -59.245653177 Ry :2PP001: 2P* -50.947662401 Ry :2P 001: 2P -50.030257094 Ry :3S 001: 3S -5.914945693 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.146 0.000 0.000 273.146 :1S 002: 1S -860.156935874 Ry :2S 002: 2S -108.289656657 Ry :2PP002: 2P* -96.646160804 Ry :2P 002: 2P -93.958883113 Ry :3S 002: 3S -13.047794556 Ry :3PP002: 3P* -9.136804345 Ry :3P 002: 3P -8.767793013 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254661449 Ry :2S 003: 2S -29.453182947 Ry :2PP003: 2P* -23.782417864 Ry :2P 003: 2P -23.511348967 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.017856 0.000000 14883.072934 14889.090789 :RTO002: 2 39.354412 0.000000 34991.527677 35030.882088 :RTO003: 3 61.084236 0.000000 6037.129454 6098.213690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0738727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1322976 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2782957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0822362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901508 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014471 :DIS : CHARGE DISTANCE ( 0.0026387 for atom 1 spin 1) 0.0015326 :BIG check (qbig,qrms,qtot) 0.880D-03 0.128D-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 10.01491 DISTAN 0.0002439 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0006474 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 7.6531 Expected 0.9955 Next 0.1115 All 8.9143 :INFO : Bounds 0.502D-01 0.200D+00 0.896D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.906 RED 7.653 PRED 0.996 NEXT 0.112 :INFO : DMIXM and Projections 0.502D-01 0.112D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.233D-03 ANGLE= 70.0 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.150D-02 ANGLE= 82.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0822313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 91.245 0.000 0.000 -91.245 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -91.245 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -91.245000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45025E+00 :EFG001: EFG = 1.83629 *10**21 V / m**2 V20 TOT/SRF= 1.59028 -0.02613 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91815 0.00000 0.00000 -0.91815 0.00000 0.00000 0.00000 -0.91815 0.00000 0.00000 -0.91815 0.00000 0.00000 0.00000 1.83629 0.00000 0.00000 1.83629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19971E+00 :EFG002: EFG = 2.67660 *10**21 V / m**2 V20 TOT/SRF= 2.31801 0.00790 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33830 0.00000 0.00000 -1.33830 0.00000 0.00000 0.00000 -1.33830 0.00000 0.00000 -1.33830 0.00000 0.00000 0.00000 2.67660 0.00000 0.00000 2.67660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37965E+00 :EFG003: EFG = -0.78754 *10**21 V / m**2 V20 TOT/SRF= -0.68203 -0.03919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39377 0.00000 0.00000 0.39377 0.00000 0.00000 0.00000 0.39377 0.00000 0.00000 0.39377 0.00000 0.00000 0.00000 -0.78754 0.00000 0.00000 -0.78754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 364.417 0.000 0.000 -364.417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4320502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4320502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5893947E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5893947E-02 :DEN : DENSITY INTEGRALS = -6541.674458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08365 -0.08365 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74618 -0.08365 -0.66253 v5,v5c,v5x -0.74618 -0.08365 -0.66253 :VZERY:v0,v0c,v0x -1.76208 -0.99546 -0.76663 v5,v5c,v5x -1.76208 -0.99546 -0.76663 :VZERX:v0,v0c,v0x -0.73573 0.00000 -0.73573 v5,v5c,v5x -0.73573 0.00000 -0.73573 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4263343 -3.4263343 -3.4198410 -3.4198410 -3.4194260 :EIG00006: -3.4179882 -2.4771895 -2.0549266 -2.0549266 -2.0548069 :EIG00011: -2.0548069 -2.0547524 -2.0538877 -2.0534547 -2.0534172 :EIG00016: -2.0526108 -2.0523513 -1.0814510 -1.0814510 -1.0804334 :EIG00021: -0.3964624 -0.2537988 0.0989524 0.2375410 0.2503999 :EIG00026: 0.2503999 0.2995845 0.3407738 0.3407738 0.4093398 :EIG00031: 0.4160787 0.4616575 0.4811497 0.4811497 0.5091333 :EIG00036: 0.6170449 0.6656131 0.6656131 0.7163410 0.7704736 :EIG00041: 0.8434413 0.8542953 0.8597399 0.8883355 0.8883355 :EIG00046: 0.9086756 1.1135882 1.1962363 1.1962363 1.2130278 :EIG00051: 1.2538390 1.2538390 1.4578326 1.4731413 1.4738373 :EIG00056: 1.4738373 1.4875928 1.5584061 1.6443911 1.6875621 :EIG00061: 1.8239971 1.8337658 1.8986314 1.8986314 1.9211299 :EIG00066: 1.9211299 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250400 0.282132 2.00000000 :BAN00027: 27 0.262442 0.308243 2.00000000 :BAN00028: 28 0.293856 0.340774 2.00000000 :BAN00029: 29 0.313595 0.373224 2.00000000 :BAN00030: 30 0.348326 0.413696 2.00000000 :BAN00031: 31 0.352774 0.461779 2.00000000 :BAN00032: 32 0.395510 0.470760 2.00000000 :BAN00033: 33 0.402076 0.484445 1.96557610 :BAN00034: 34 0.427062 0.515257 1.74943321 :BAN00035: 35 0.440919 0.567327 0.27595626 :BAN00036: 36 0.465094 0.632464 0.00903443 :BAN00037: 37 0.528272 0.673183 0.00000000 :BAN00038: 38 0.533185 0.736945 0.00000000 :BAN00039: 39 0.675550 0.800663 0.00000000 :BAN00040: 40 0.728584 0.839476 0.00000000 :BAN00041: 41 0.789491 0.889970 0.00000000 Energy to separate low and high energystates: 0.04895 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97336 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56661 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4678 6.2239 0.0310 2.1345 4.3333 0.0000 1.2504 1.2978 1.1701 2.5056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0695 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2176 0.3983 0.2523 6.1454 0.3926 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.075491 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511910.0175 0.0105 0.4921 1.0198 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4402 9.9529 -2.0539 0.0003 -2.1667 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0907 0.2796 1.4995 0.2530 0.0646 0.3714 0.0102 0.3949 :VZZ002: EFG INSIDE SPHERE 2 = 2.685368 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9186 0.2922 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0428 0.1343 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4701 5.8187 -1.0807 0.0076 -0.2891 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2644 0.2846 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.754818 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.744319986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319423836 Ry :2S 001: 2S -59.245646849 Ry :2PP001: 2P* -50.947655660 Ry :2P 001: 2P -50.030250389 Ry :3S 001: 3S -5.914940534 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.138 0.000 0.000 273.138 :1S 002: 1S -860.156930865 Ry :2S 002: 2S -108.289653245 Ry :2PP002: 2P* -96.646157084 Ry :2P 002: 2P -93.958879434 Ry :3S 002: 3S -13.047794618 Ry :3PP002: 3P* -9.136804398 Ry :3P 002: 3P -8.767793115 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254654043 Ry :2S 003: 2S -29.453179356 Ry :2PP003: 2P* -23.782413829 Ry :2P 003: 2P -23.511344960 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.017829 0.000000 14883.072883 14889.090713 :RTO002: 2 39.354438 0.000000 34991.527614 35030.882052 :RTO003: 3 61.084225 0.000000 6037.129410 6098.213634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0739172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1322570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2783094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0822313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004574 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014351 :DIS : CHARGE DISTANCE ( 0.0026083 for atom 1 spin 1) 0.0015133 :BIG check (qbig,qrms,qtot) 0.869D-03 0.127D-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 10.01491 DISTAN 0.0002406 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0006412 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9885 Expected 0.1115 Next 0.0695 All 0.9903 :INFO : Bounds 0.507D-01 0.200D+00 0.144D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.956 RED 0.989 PRED 0.112 NEXT 0.069 :INFO : DMIXM and Projections 0.507D-01 0.695D-01 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.235D-03 ANGLE= 109.6 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.150D-02 ANGLE= 99.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0822852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901730 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 91.279 0.000 0.000 -91.279 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -91.279 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -91.279000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45020E+00 :EFG001: EFG = 1.83366 *10**21 V / m**2 V20 TOT/SRF= 1.58800 -0.02618 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91683 0.00000 0.00000 -0.91683 0.00000 0.00000 0.00000 -0.91683 0.00000 0.00000 -0.91683 0.00000 0.00000 0.00000 1.83366 0.00000 0.00000 1.83366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19970E+00 :EFG002: EFG = 2.68033 *10**21 V / m**2 V20 TOT/SRF= 2.32124 0.00788 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34017 0.00000 0.00000 -1.34017 0.00000 0.00000 0.00000 -1.34017 0.00000 0.00000 -1.34017 0.00000 0.00000 0.00000 2.68033 0.00000 0.00000 2.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37970E+00 :EFG003: EFG = -0.77721 *10**21 V / m**2 V20 TOT/SRF= -0.67308 -0.03892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38861 0.00000 0.00000 0.38861 0.00000 0.00000 0.00000 0.38861 0.00000 0.00000 0.38861 0.00000 0.00000 0.00000 -0.77721 0.00000 0.00000 -0.77721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 364.037 0.000 0.000 -364.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4319087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4319087E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5884911E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5884911E-02 :DEN : DENSITY INTEGRALS = -6541.670887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08353 -0.08353 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74612 -0.08353 -0.66259 v5,v5c,v5x -0.74612 -0.08353 -0.66259 :VZERY:v0,v0c,v0x -1.76211 -0.99546 -0.76665 v5,v5c,v5x -1.76211 -0.99546 -0.76665 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4263853 -3.4263853 -3.4198919 -3.4198919 -3.4194671 :EIG00006: -3.4180292 -2.4771697 -2.0549281 -2.0549281 -2.0548084 :EIG00011: -2.0548084 -2.0547541 -2.0538894 -2.0534569 -2.0534194 :EIG00016: -2.0526131 -2.0523536 -1.0814148 -1.0814148 -1.0804373 :EIG00021: -0.3964697 -0.2538039 0.0989513 0.2375047 0.2503706 :EIG00026: 0.2503706 0.2995323 0.3407497 0.3407497 0.4093155 :EIG00031: 0.4160439 0.4616057 0.4811147 0.4811147 0.5090824 :EIG00036: 0.6170795 0.6656116 0.6656116 0.7163365 0.7704685 :EIG00041: 0.8434923 0.8542676 0.8597490 0.8883453 0.8883453 :EIG00046: 0.9086564 1.1135970 1.1962241 1.1962241 1.2130308 :EIG00051: 1.2538414 1.2538414 1.4578237 1.4731351 1.4738356 :EIG00056: 1.4738356 1.4875842 1.5583868 1.6443951 1.6875852 :EIG00061: 1.8239867 1.8337479 1.8986356 1.8986356 1.9211177 :EIG00066: 1.9211177 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250371 0.282116 2.00000000 :BAN00027: 27 0.262409 0.308192 2.00000000 :BAN00028: 28 0.293839 0.340750 2.00000000 :BAN00029: 29 0.313575 0.373175 2.00000000 :BAN00030: 30 0.348281 0.413661 2.00000000 :BAN00031: 31 0.352729 0.461727 2.00000000 :BAN00032: 32 0.395475 0.470753 2.00000000 :BAN00033: 33 0.402034 0.484409 1.96563435 :BAN00034: 34 0.427031 0.515239 1.74945523 :BAN00035: 35 0.440876 0.567307 0.27593267 :BAN00036: 36 0.465081 0.632494 0.00897776 :BAN00037: 37 0.528234 0.673180 0.00000000 :BAN00038: 38 0.533147 0.736935 0.00000000 :BAN00039: 39 0.675544 0.800655 0.00000000 :BAN00040: 40 0.728611 0.839484 0.00000000 :BAN00041: 41 0.789505 0.889980 0.00000000 Energy to separate low and high energystates: 0.04895 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97333 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56658 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4678 6.2243 0.0310 2.1345 4.3334 0.0000 1.2505 1.2979 1.1701 2.5058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0696 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2523 6.1457 0.3925 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.077324 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511810.0175 0.0105 0.4920 1.0197 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4401 9.9529 -2.0539 0.0003 -2.1666 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0907 0.2796 1.4994 0.2530 0.0646 0.3713 0.0102 0.3949 :VZZ002: EFG INSIDE SPHERE 2 = 2.687766 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9186 0.2921 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0428 0.1343 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4701 5.8187 -1.0807 0.0076 -0.2891 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.0999 0.2644 0.2845 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.754069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.745505060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319503809 Ry :2S 001: 2S -59.245695852 Ry :2PP001: 2P* -50.947707993 Ry :2P 001: 2P -50.030302438 Ry :3S 001: 3S -5.914987475 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.143 0.000 0.000 273.143 :1S 002: 1S -860.156978526 Ry :2S 002: 2S -108.289686427 Ry :2PP002: 2P* -96.646193057 Ry :2P 002: 2P -93.958915043 Ry :3S 002: 3S -13.047796534 Ry :3PP002: 3P* -9.136806398 Ry :3P 002: 3P -8.767794680 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254716742 Ry :2S 003: 2S -29.453206778 Ry :2PP003: 2P* -23.782445377 Ry :2P 003: 2P -23.511376253 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.018107 0.000000 14883.073172 14889.091280 :RTO002: 2 39.354254 0.000000 34991.528155 35030.882409 :RTO003: 3 61.084297 0.000000 6037.129815 6098.214112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0734991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1326369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895694 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2781706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0822852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901730 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0015633 :DIS : CHARGE DISTANCE ( 0.0028980 for atom 1 spin 1) 0.0016972 :BIG check (qbig,qrms,qtot) 0.966D-03 0.141D-02 0.170D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01482 DISTAN 0.0002777 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0007027 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.1253 Expected 0.0695 Next 0.0525 All 1.0974 :INFO : Bounds 0.462D-01 0.200D+00 0.191D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 1.125 PRED 0.069 NEXT 0.052 :INFO : DMIXM and Projections 0.462D-01 0.525D-01 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.250D-03 ANGLE= 120.4 DEGREES :DIRB : |BROYD|= 0.512D-03 |PRATT|= 0.150D-02 ANGLE= 106.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0823076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901703 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992070 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 90.894 0.000 0.000 -90.894 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -90.894 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -90.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45019E+00 :EFG001: EFG = 1.83051 *10**21 V / m**2 V20 TOT/SRF= 1.58527 -0.02620 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91525 0.00000 0.00000 -0.91525 0.00000 0.00000 0.00000 -0.91525 0.00000 0.00000 -0.91525 0.00000 0.00000 0.00000 1.83051 0.00000 0.00000 1.83051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19970E+00 :EFG002: EFG = 2.68150 *10**21 V / m**2 V20 TOT/SRF= 2.32225 0.00788 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34075 0.00000 0.00000 -1.34075 0.00000 0.00000 0.00000 -1.34075 0.00000 0.00000 -1.34075 0.00000 0.00000 0.00000 2.68150 0.00000 0.00000 2.68150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37972E+00 :EFG003: EFG = -0.77449 *10**21 V / m**2 V20 TOT/SRF= -0.67073 -0.03885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38725 0.00000 0.00000 0.38725 0.00000 0.00000 0.00000 0.38725 0.00000 0.00000 0.38725 0.00000 0.00000 0.00000 -0.77449 0.00000 0.00000 -0.77449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 363.910 0.000 0.000 -363.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4140617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4140617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4318670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4318670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5882295E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5882295E-02 :DEN : DENSITY INTEGRALS = -6541.670171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08350 -0.08350 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74611 -0.08350 -0.66261 v5,v5c,v5x -0.74611 -0.08350 -0.66261 :VZERY:v0,v0c,v0x -1.76211 -0.99546 -0.76666 v5,v5c,v5x -1.76211 -0.99546 -0.76666 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4263997 -3.4263997 -3.4199064 -3.4199064 -3.4194686 :EIG00006: -3.4180308 -2.4771568 -2.0549334 -2.0549334 -2.0548137 :EIG00011: -2.0548137 -2.0547595 -2.0538949 -2.0534620 -2.0534244 :EIG00016: -2.0526183 -2.0523587 -1.0813979 -1.0813979 -1.0804314 :EIG00021: -0.3964745 -0.2538084 0.0989490 0.2374923 0.2503638 :EIG00026: 0.2503638 0.2995155 0.3407430 0.3407430 0.4093133 :EIG00031: 0.4160400 0.4615892 0.4811075 0.4811075 0.5090665 :EIG00036: 0.6170918 0.6656120 0.6656120 0.7163355 0.7704639 :EIG00041: 0.8435111 0.8542594 0.8597554 0.8883522 0.8883522 :EIG00046: 0.9086527 1.1136027 1.1962187 1.1962187 1.2130300 :EIG00051: 1.2538411 1.2538411 1.4578215 1.4731327 1.4738356 :EIG00056: 1.4738356 1.4875815 1.5583814 1.6443962 1.6875949 :EIG00061: 1.8239856 1.8337445 1.8986366 1.8986366 1.9211167 :EIG00066: 1.9211167 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250364 0.282111 2.00000000 :BAN00027: 27 0.262398 0.308176 2.00000000 :BAN00028: 28 0.293834 0.340743 2.00000000 :BAN00029: 29 0.313569 0.373161 2.00000000 :BAN00030: 30 0.348269 0.413657 2.00000000 :BAN00031: 31 0.352719 0.461711 2.00000000 :BAN00032: 32 0.395466 0.470751 2.00000000 :BAN00033: 33 0.402024 0.484402 1.96564836 :BAN00034: 34 0.427025 0.515235 1.74944991 :BAN00035: 35 0.440867 0.567302 0.27592696 :BAN00036: 36 0.465075 0.632506 0.00897477 :BAN00037: 37 0.528225 0.673181 0.00000000 :BAN00038: 38 0.533137 0.736930 0.00000000 :BAN00039: 39 0.675541 0.800655 0.00000000 :BAN00040: 40 0.728621 0.839487 0.00000000 :BAN00041: 41 0.789510 0.889987 0.00000000 Energy to separate low and high energystates: 0.04895 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97332 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56657 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4678 6.2244 0.0310 2.1345 4.3334 0.0000 1.2505 1.2980 1.1702 2.5058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0696 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2523 6.1458 0.3925 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.081024 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511810.0175 0.0105 0.4920 1.0197 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4401 9.9529 -2.0539 0.0003 -2.1665 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.2796 1.4994 0.2530 0.0646 0.3713 0.0102 0.3949 :VZZ002: EFG INSIDE SPHERE 2 = 2.688111 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9186 0.2920 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0428 0.1343 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4701 5.8187 -1.0807 0.0076 -0.2891 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.0999 0.2643 0.2844 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.753889 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.745835592 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319511353 Ry :2S 001: 2S -59.245699281 Ry :2PP001: 2P* -50.947711740 Ry :2P 001: 2P -50.030306162 Ry :3S 001: 3S -5.914997182 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.129 0.000 0.000 273.129 :1S 002: 1S -860.156991846 Ry :2S 002: 2S -108.289696939 Ry :2PP002: 2P* -96.646204090 Ry :2P 002: 2P -93.958926008 Ry :3S 002: 3S -13.047801782 Ry :3PP002: 3P* -9.136811671 Ry :3P 002: 3P -8.767799884 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254717879 Ry :2S 003: 2S -29.453201746 Ry :2PP003: 2P* -23.782441081 Ry :2P 003: 2P -23.511371912 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.018190 0.000000 14883.073096 14889.091286 :RTO002: 2 39.354326 0.000000 34991.528214 35030.882540 :RTO003: 3 61.084246 0.000000 6037.129879 6098.214125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0734009 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1327200 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2781259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0823076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901703 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005694 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016071 :DIS : CHARGE DISTANCE ( 0.0029625 for atom 1 spin 1) 0.0017342 :BIG check (qbig,qrms,qtot) 0.987D-03 0.144D-02 0.173D-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 10.01477 DISTAN 0.0002892 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0007179 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0315 Expected 0.0525 Next 0.0254 All 1.0222 :INFO : Bounds 0.452D-01 0.200D+00 0.394D+01 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 4.042 RED 1.032 PRED 0.052 NEXT 0.025 :INFO : DMIXM and Projections 0.452D-01 0.254D-01 :DIRP : |BROYD|= 0.738D-03 |PRATT|= 0.257D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.150D-02 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0823776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992089 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 90.781 0.000 0.000 -90.781 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -90.781 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -90.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45015E+00 :EFG001: EFG = 1.81891 *10**21 V / m**2 V20 TOT/SRF= 1.57522 -0.02628 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.90945 0.00000 0.00000 -0.90945 0.00000 0.00000 0.00000 -0.90945 0.00000 0.00000 -0.90945 0.00000 0.00000 0.00000 1.81891 0.00000 0.00000 1.81891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19968E+00 :EFG002: EFG = 2.68473 *10**21 V / m**2 V20 TOT/SRF= 2.32504 0.00790 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34236 0.00000 0.00000 -1.34236 0.00000 0.00000 0.00000 -1.34236 0.00000 0.00000 -1.34236 0.00000 0.00000 0.00000 2.68473 0.00000 0.00000 2.68473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37978E+00 :EFG003: EFG = -0.76767 *10**21 V / m**2 V20 TOT/SRF= -0.66482 -0.03867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38384 0.00000 0.00000 0.38384 0.00000 0.00000 0.00000 0.38384 0.00000 0.00000 0.38384 0.00000 0.00000 0.00000 -0.76767 0.00000 0.00000 -0.76767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 363.660 0.000 0.000 -363.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4137505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4137505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317526E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5875441E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5875441E-02 :DEN : DENSITY INTEGRALS = -6541.668848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08340 -0.08340 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74606 -0.08340 -0.66266 v5,v5c,v5x -0.74606 -0.08340 -0.66266 :VZERY:v0,v0c,v0x -1.76212 -0.99545 -0.76667 v5,v5c,v5x -1.76212 -0.99545 -0.76667 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4264391 -3.4264391 -3.4199457 -3.4199457 -3.4194608 :EIG00006: -3.4180228 -2.4771094 -2.0549527 -2.0549527 -2.0548330 :EIG00011: -2.0548330 -2.0547795 -2.0539149 -2.0534803 -2.0534428 :EIG00016: -2.0526367 -2.0523772 -1.0813414 -1.0813414 -1.0804023 :EIG00021: -0.3964914 -0.2538249 0.0989404 0.2374559 0.2503470 :EIG00026: 0.2503470 0.2994674 0.3407246 0.3407246 0.4093129 :EIG00031: 0.4160366 0.4615419 0.4810910 0.4810910 0.5090212 :EIG00036: 0.6171287 0.6656137 0.6656137 0.7163336 0.7704473 :EIG00041: 0.8435683 0.8542374 0.8597794 0.8883779 0.8883779 :EIG00046: 0.9086444 1.1136224 1.1962021 1.1962021 1.2130257 :EIG00051: 1.2538386 1.2538386 1.4578163 1.4731257 1.4738362 :EIG00056: 1.4738362 1.4875741 1.5583669 1.6443987 1.6876258 :EIG00061: 1.8239854 1.8337386 1.8986396 1.8986396 1.9211175 :EIG00066: 1.9211175 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250347 0.282098 2.00000000 :BAN00027: 27 0.262366 0.308130 2.00000000 :BAN00028: 28 0.293817 0.340725 2.00000000 :BAN00029: 29 0.313550 0.373124 2.00000000 :BAN00030: 30 0.348237 0.413654 2.00000000 :BAN00031: 31 0.352693 0.461663 2.00000000 :BAN00032: 32 0.395443 0.470743 2.00000000 :BAN00033: 33 0.402001 0.484385 1.96568303 :BAN00034: 34 0.427014 0.515229 1.74942124 :BAN00035: 35 0.440850 0.567290 0.27591316 :BAN00036: 36 0.465057 0.632541 0.00898257 :BAN00037: 37 0.528204 0.673183 0.00000000 :BAN00038: 38 0.533115 0.736914 0.00000000 :BAN00039: 39 0.675529 0.800660 0.00000000 :BAN00040: 40 0.728653 0.839497 0.00000000 :BAN00041: 41 0.789525 0.890011 0.00000000 Energy to separate low and high energystates: 0.04894 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97331 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56655 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4679 6.2245 0.0310 2.1345 4.3334 0.0000 1.2504 1.2982 1.1703 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0696 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2523 6.1459 0.3925 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.094877 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690581 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.511710.0175 0.0105 0.4920 1.0197 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4401 9.9529 -2.0540 0.0003 -2.1664 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.2796 1.4994 0.2530 0.0646 0.3713 0.0102 0.3948 :VZZ002: EFG INSIDE SPHERE 2 = 2.688638 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.277995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9186 0.2919 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0428 0.1343 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4700 5.8187 -1.0806 0.0076 -0.2892 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.0999 0.2643 0.2843 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.753450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.746694450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319510481 Ry :2S 001: 2S -59.245695083 Ry :2PP001: 2P* -50.947707396 Ry :2P 001: 2P -50.030301842 Ry :3S 001: 3S -5.915019344 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.133 0.000 0.000 273.133 :1S 002: 1S -860.157021882 Ry :2S 002: 2S -108.289722471 Ry :2PP002: 2P* -96.646230415 Ry :2P 002: 2P -93.958952232 Ry :3S 002: 3S -13.047820815 Ry :3PP002: 3P* -9.136830782 Ry :3P 002: 3P -8.767818928 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254689211 Ry :2S 003: 2S -29.453164410 Ry :2PP003: 2P* -23.782404815 Ry :2P 003: 2P -23.511335584 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.018416 0.000000 14883.072665 14889.091081 :RTO002: 2 39.354678 0.000000 34991.528178 35030.882856 :RTO003: 3 61.083973 0.000000 6037.129950 6098.213923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0731567 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1329169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895483 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2779951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0823776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005524 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017355 :DIS : CHARGE DISTANCE ( 0.0031176 for atom 1 spin 1) 0.0018151 :BIG check (qbig,qrms,qtot) 0.104D-02 0.152D-02 0.182D-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 10.01459 DISTAN 0.0003209 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0007574 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.0827 Expected 0.0254 Next 0.0234 All 1.0568 :INFO : Bounds 0.428D-01 0.200D+00 0.427D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 4.078 RED 1.083 PRED 0.025 NEXT 0.023 :INFO : DMIXM and Projections 0.428D-01 0.234D-01 :DIRP : |BROYD|= 0.559D-04 |PRATT|= 0.273D-03 ANGLE= 132.0 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.150D-02 ANGLE= 121.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0823843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901485 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 90.527 0.000 0.000 -90.527 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -90.527 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -90.527000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45014E+00 :EFG001: EFG = 1.81802 *10**21 V / m**2 V20 TOT/SRF= 1.57445 -0.02629 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.90901 0.00000 0.00000 -0.90901 0.00000 0.00000 0.00000 -0.90901 0.00000 0.00000 -0.90901 0.00000 0.00000 0.00000 1.81802 0.00000 0.00000 1.81802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19968E+00 :EFG002: EFG = 2.68496 *10**21 V / m**2 V20 TOT/SRF= 2.32525 0.00791 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34248 0.00000 0.00000 -1.34248 0.00000 0.00000 0.00000 -1.34248 0.00000 0.00000 -1.34248 0.00000 0.00000 0.00000 2.68496 0.00000 0.00000 2.68496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37978E+00 :EFG003: EFG = -0.76715 *10**21 V / m**2 V20 TOT/SRF= -0.66437 -0.03866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38357 0.00000 0.00000 0.38357 0.00000 0.00000 0.00000 0.38357 0.00000 0.00000 0.38357 0.00000 0.00000 0.00000 -0.76715 0.00000 0.00000 -0.76715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 363.731 0.000 0.000 -363.731 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4137288E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4137288E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317419E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317419E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5874974E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5874974E-02 :DEN : DENSITY INTEGRALS = -6541.668814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08340 -0.08340 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74606 -0.08340 -0.66266 v5,v5c,v5x -0.74606 -0.08340 -0.66266 :VZERY:v0,v0c,v0x -1.76213 -0.99545 -0.76667 v5,v5c,v5x -1.76213 -0.99545 -0.76667 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4264440 -3.4264440 -3.4199506 -3.4199506 -3.4194625 :EIG00006: -3.4180246 -2.4771033 -2.0549532 -2.0549532 -2.0548335 :EIG00011: -2.0548335 -2.0547800 -2.0539153 -2.0534807 -2.0534432 :EIG00016: -2.0526371 -2.0523776 -1.0813350 -1.0813350 -1.0803975 :EIG00021: -0.3964930 -0.2538265 0.0989396 0.2374522 0.2503445 :EIG00026: 0.2503445 0.2994623 0.3407222 0.3407222 0.4093115 :EIG00031: 0.4160345 0.4615364 0.4810885 0.4810885 0.5090160 :EIG00036: 0.6171323 0.6656132 0.6656132 0.7163337 0.7704458 :EIG00041: 0.8435740 0.8542352 0.8597828 0.8883812 0.8883812 :EIG00046: 0.9086429 1.1136242 1.1962008 1.1962008 1.2130256 :EIG00051: 1.2538383 1.2538383 1.4578159 1.4731251 1.4738362 :EIG00056: 1.4738362 1.4875736 1.5583655 1.6443986 1.6876290 :EIG00061: 1.8239856 1.8337385 1.8986401 1.8986401 1.9211179 :EIG00066: 1.9211179 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250344 0.282096 2.00000000 :BAN00027: 27 0.262362 0.308125 2.00000000 :BAN00028: 28 0.293815 0.340722 2.00000000 :BAN00029: 29 0.313548 0.373120 2.00000000 :BAN00030: 30 0.348233 0.413651 2.00000000 :BAN00031: 31 0.352690 0.461658 2.00000000 :BAN00032: 32 0.395439 0.470743 2.00000000 :BAN00033: 33 0.401997 0.484382 1.96568720 :BAN00034: 34 0.427012 0.515228 1.74942029 :BAN00035: 35 0.440847 0.567288 0.27591225 :BAN00036: 36 0.465055 0.632544 0.00898026 :BAN00037: 37 0.528200 0.673182 0.00000000 :BAN00038: 38 0.533111 0.736912 0.00000000 :BAN00039: 39 0.675528 0.800661 0.00000000 :BAN00040: 40 0.728656 0.839498 0.00000000 :BAN00041: 41 0.789527 0.890014 0.00000000 Energy to separate low and high energystates: 0.04894 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97330 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56655 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4679 6.2245 0.0310 2.1345 4.3334 0.0000 1.2504 1.2982 1.1703 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0696 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2522 6.1459 0.3925 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.095761 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.511710.0175 0.0105 0.4920 1.0197 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4401 9.9529 -2.0540 0.0003 -2.1664 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.2795 1.4994 0.2530 0.0646 0.3713 0.0102 0.3948 :VZZ002: EFG INSIDE SPHERE 2 = 2.688773 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.277979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9186 0.2919 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0427 0.1342 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4700 5.8187 -1.0806 0.0076 -0.2892 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.0999 0.2643 0.2843 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.753407 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.746775420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319512111 Ry :2S 001: 2S -59.245697116 Ry :2PP001: 2P* -50.947709353 Ry :2P 001: 2P -50.030303807 Ry :3S 001: 3S -5.915023161 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.187 0.000 0.000 273.187 :1S 002: 1S -860.157020519 Ry :2S 002: 2S -108.289721564 Ry :2PP002: 2P* -96.646229421 Ry :2P 002: 2P -93.958951250 Ry :3S 002: 3S -13.047821164 Ry :3PP002: 3P* -9.136831145 Ry :3P 002: 3P -8.767819316 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254680769 Ry :2S 003: 2S -29.453156891 Ry :2PP003: 2P* -23.782397192 Ry :2P 003: 2P -23.511327968 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.018437 0.000000 14883.072632 14889.091069 :RTO002: 2 39.354692 0.000000 34991.528128 35030.882820 :RTO003: 3 61.083920 0.000000 6037.129935 6098.213856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0731214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1329467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2779791 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0823843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901485 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005542 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017493 :DIS : CHARGE DISTANCE ( 0.0031414 for atom 1 spin 1) 0.0018281 :BIG check (qbig,qrms,qtot) 0.105D-02 0.153D-02 0.183D-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 10.01458 DISTAN 0.0003238 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0007635 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0086 Expected 0.0234 Next 0.0224 All 1.0081 :INFO : Bounds 0.424D-01 0.200D+00 0.446D+01 0.424D-01 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 1.009 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.424D-01 0.224D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.276D-03 ANGLE= 133.1 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.150D-02 ANGLE= 121.6 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0823997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901465 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 90.544 0.000 0.000 -90.544 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -90.544 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -90.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45014E+00 :EFG001: EFG = 1.81607 *10**21 V / m**2 V20 TOT/SRF= 1.57277 -0.02630 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.90804 0.00000 0.00000 -0.90804 0.00000 0.00000 0.00000 -0.90804 0.00000 0.00000 -0.90804 0.00000 0.00000 0.00000 1.81607 0.00000 0.00000 1.81607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19968E+00 :EFG002: EFG = 2.68550 *10**21 V / m**2 V20 TOT/SRF= 2.32571 0.00791 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34275 0.00000 0.00000 -1.34275 0.00000 0.00000 0.00000 -1.34275 0.00000 0.00000 -1.34275 0.00000 0.00000 0.00000 2.68550 0.00000 0.00000 2.68550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37979E+00 :EFG003: EFG = -0.76598 *10**21 V / m**2 V20 TOT/SRF= -0.66335 -0.03863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38299 0.00000 0.00000 0.38299 0.00000 0.00000 0.00000 0.38299 0.00000 0.00000 0.38299 0.00000 0.00000 0.00000 -0.76598 0.00000 0.00000 -0.76598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 363.907 0.000 0.000 -363.907 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4136813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4136813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5873935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5873935E-02 :DEN : DENSITY INTEGRALS = -6541.668715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08338 -0.08338 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74605 -0.08338 -0.66267 v5,v5c,v5x -0.74605 -0.08338 -0.66267 :VZERY:v0,v0c,v0x -1.76213 -0.99545 -0.76667 v5,v5c,v5x -1.76213 -0.99545 -0.76667 :VZERX:v0,v0c,v0x -0.73575 0.00000 -0.73575 v5,v5c,v5x -0.73575 0.00000 -0.73575 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4264556 -3.4264556 -3.4199621 -3.4199621 -3.4194673 :EIG00006: -3.4180294 -2.4770895 -2.0549541 -2.0549541 -2.0548344 :EIG00011: -2.0548344 -2.0547809 -2.0539163 -2.0534815 -2.0534440 :EIG00016: -2.0526379 -2.0523783 -1.0813204 -1.0813204 -1.0803864 :EIG00021: -0.3964966 -0.2538301 0.0989379 0.2374435 0.2503385 :EIG00026: 0.2503385 0.2994503 0.3407166 0.3407166 0.4093080 :EIG00031: 0.4160293 0.4615238 0.4810824 0.4810824 0.5090040 :EIG00036: 0.6171406 0.6656122 0.6656122 0.7163339 0.7704423 :EIG00041: 0.8435873 0.8542301 0.8597905 0.8883888 0.8883888 :EIG00046: 0.9086393 1.1136281 1.1961979 1.1961979 1.2130253 :EIG00051: 1.2538375 1.2538375 1.4578148 1.4731238 1.4738361 :EIG00056: 1.4738361 1.4875725 1.5583623 1.6443984 1.6876364 :EIG00061: 1.8239857 1.8337382 1.8986411 1.8986411 1.9211186 :EIG00066: 1.9211186 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250338 0.282092 2.00000000 :BAN00027: 27 0.262355 0.308113 2.00000000 :BAN00028: 28 0.293810 0.340717 2.00000000 :BAN00029: 29 0.313543 0.373109 2.00000000 :BAN00030: 30 0.348224 0.413646 2.00000000 :BAN00031: 31 0.352682 0.461645 2.00000000 :BAN00032: 32 0.395432 0.470741 2.00000000 :BAN00033: 33 0.401989 0.484376 1.96569721 :BAN00034: 34 0.427006 0.515224 1.74941866 :BAN00035: 35 0.440839 0.567283 0.27591008 :BAN00036: 36 0.465051 0.632552 0.00897405 :BAN00037: 37 0.528193 0.673182 0.00000000 :BAN00038: 38 0.533103 0.736908 0.00000000 :BAN00039: 39 0.675526 0.800662 0.00000000 :BAN00040: 40 0.728663 0.839501 0.00000000 :BAN00041: 41 0.789530 0.890021 0.00000000 Energy to separate low and high energystates: 0.04894 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97330 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56654 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4679 6.2246 0.0310 2.1345 4.3334 0.0000 1.2504 1.2982 1.1703 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0696 -3.3796 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2522 6.1460 0.3925 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.097661 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.511710.0175 0.0105 0.4920 1.0197 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4401 9.9529 -2.0540 0.0003 -2.1664 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.2795 1.4993 0.2529 0.0646 0.3713 0.0102 0.3948 :VZZ002: EFG INSIDE SPHERE 2 = 2.689111 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.277942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9186 0.2919 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0427 0.1342 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4700 5.8187 -1.0806 0.0076 -0.2892 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.0999 0.2643 0.2843 0.3347 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.753311 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.746967330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319516252 Ry :2S 001: 2S -59.245702183 Ry :2PP001: 2P* -50.947714245 Ry :2P 001: 2P -50.030308716 Ry :3S 001: 3S -5.915032300 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.315 0.000 0.000 273.315 :1S 002: 1S -860.157017569 Ry :2S 002: 2S -108.289719593 Ry :2PP002: 2P* -96.646227267 Ry :2P 002: 2P -93.958949120 Ry :3S 002: 3S -13.047821819 Ry :3PP002: 3P* -9.136831831 Ry :3P 002: 3P -8.767820053 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254661877 Ry :2S 003: 2S -29.453139919 Ry :2PP003: 2P* -23.782380004 Ry :2P 003: 2P -23.511310795 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.018488 0.000000 14883.072554 14889.091042 :RTO002: 2 39.354716 0.000000 34991.528020 35030.882737 :RTO003: 3 61.083799 0.000000 6037.129906 6098.213704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0730371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1330183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895334 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2779419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0823997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901465 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017813 :DIS : CHARGE DISTANCE ( 0.0031984 for atom 1 spin 1) 0.0018597 :BIG check (qbig,qrms,qtot) 0.107D-02 0.156D-02 0.186D-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 10.01455 DISTAN 0.0003307 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0007781 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0201 Expected 0.0224 Next 0.0221 All 1.0191 :INFO : Bounds 0.416D-01 0.200D+00 0.452D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 1.020 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.416D-01 0.221D-01 :DIRP : |BROYD|= 0.155D-04 |PRATT|= 0.279D-03 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.370D-04 |PRATT|= 0.150D-02 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0823980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 90.592 0.000 0.000 -90.592 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -90.592 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -90.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45014E+00 :EFG001: EFG = 1.81628 *10**21 V / m**2 V20 TOT/SRF= 1.57294 -0.02630 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.90814 0.00000 0.00000 -0.90814 0.00000 0.00000 0.00000 -0.90814 0.00000 0.00000 -0.90814 0.00000 0.00000 0.00000 1.81628 0.00000 0.00000 1.81628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19968E+00 :EFG002: EFG = 2.68543 *10**21 V / m**2 V20 TOT/SRF= 2.32565 0.00791 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34272 0.00000 0.00000 -1.34272 0.00000 0.00000 0.00000 -1.34272 0.00000 0.00000 -1.34272 0.00000 0.00000 0.00000 2.68543 0.00000 0.00000 2.68543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37979E+00 :EFG003: EFG = -0.76612 *10**21 V / m**2 V20 TOT/SRF= -0.66348 -0.03864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38306 0.00000 0.00000 0.38306 0.00000 0.00000 0.00000 0.38306 0.00000 0.00000 0.38306 0.00000 0.00000 0.00000 -0.76612 0.00000 0.00000 -0.76612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 363.890 0.000 0.000 -363.890 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4136871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4136871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317202E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317202E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5874061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5874061E-02 :DEN : DENSITY INTEGRALS = -6541.668726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08338 -0.08338 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74605 -0.08338 -0.66267 v5,v5c,v5x -0.74605 -0.08338 -0.66267 :VZERY:v0,v0c,v0x -1.76213 -0.99545 -0.76667 v5,v5c,v5x -1.76213 -0.99545 -0.76667 :VZERX:v0,v0c,v0x -0.73575 0.00000 -0.73575 v5,v5c,v5x -0.73575 0.00000 -0.73575 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4264543 -3.4264543 -3.4199609 -3.4199609 -3.4194667 :EIG00006: -3.4180288 -2.4770910 -2.0549540 -2.0549540 -2.0548343 :EIG00011: -2.0548343 -2.0547808 -2.0539162 -2.0534814 -2.0534439 :EIG00016: -2.0526378 -2.0523782 -1.0813220 -1.0813220 -1.0803876 :EIG00021: -0.3964962 -0.2538297 0.0989381 0.2374445 0.2503391 :EIG00026: 0.2503391 0.2994516 0.3407172 0.3407172 0.4093084 :EIG00031: 0.4160299 0.4615252 0.4810831 0.4810831 0.5090053 :EIG00036: 0.6171397 0.6656123 0.6656123 0.7163338 0.7704427 :EIG00041: 0.8435859 0.8542307 0.8597897 0.8883880 0.8883880 :EIG00046: 0.9086397 1.1136277 1.1961982 1.1961982 1.2130254 :EIG00051: 1.2538376 1.2538376 1.4578149 1.4731239 1.4738361 :EIG00056: 1.4738361 1.4875726 1.5583627 1.6443984 1.6876356 :EIG00061: 1.8239857 1.8337382 1.8986410 1.8986410 1.9211186 :EIG00066: 1.9211186 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250339 0.282093 2.00000000 :BAN00027: 27 0.262356 0.308115 2.00000000 :BAN00028: 28 0.293810 0.340717 2.00000000 :BAN00029: 29 0.313543 0.373111 2.00000000 :BAN00030: 30 0.348225 0.413647 2.00000000 :BAN00031: 31 0.352683 0.461647 2.00000000 :BAN00032: 32 0.395433 0.470741 2.00000000 :BAN00033: 33 0.401990 0.484377 1.96569612 :BAN00034: 34 0.427007 0.515225 1.74941879 :BAN00035: 35 0.440840 0.567284 0.27591035 :BAN00036: 36 0.465052 0.632551 0.00897474 :BAN00037: 37 0.528193 0.673182 0.00000000 :BAN00038: 38 0.533104 0.736909 0.00000000 :BAN00039: 39 0.675526 0.800662 0.00000000 :BAN00040: 40 0.728662 0.839501 0.00000000 :BAN00041: 41 0.789530 0.890020 0.00000000 Energy to separate low and high energystates: 0.04894 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97330 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56654 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4679 6.2246 0.0310 2.1345 4.3334 0.0000 1.2504 1.2982 1.1703 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0696 -3.3796 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2522 6.1460 0.3925 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.097461 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.511710.0175 0.0105 0.4920 1.0197 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4401 9.9529 -2.0540 0.0003 -2.1664 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.2795 1.4993 0.2529 0.0646 0.3713 0.0102 0.3948 :VZZ002: EFG INSIDE SPHERE 2 = 2.689075 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.277946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9186 0.2919 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0427 0.1342 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4700 5.8187 -1.0806 0.0076 -0.2892 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.0999 0.2643 0.2843 0.3347 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.753322 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.746946396 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319515762 Ry :2S 001: 2S -59.245701615 Ry :2PP001: 2P* -50.947713693 Ry :2P 001: 2P -50.030308163 Ry :3S 001: 3S -5.915031293 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.301 0.000 0.000 273.301 :1S 002: 1S -860.157017892 Ry :2S 002: 2S -108.289719815 Ry :2PP002: 2P* -96.646227508 Ry :2P 002: 2P -93.958949358 Ry :3S 002: 3S -13.047821758 Ry :3PP002: 3P* -9.136831767 Ry :3P 002: 3P -8.767819982 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254663933 Ry :2S 003: 2S -29.453141766 Ry :2PP003: 2P* -23.782381874 Ry :2P 003: 2P -23.511312663 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.018483 0.000000 14883.072563 14889.091046 :RTO002: 2 39.354713 0.000000 34991.528034 35030.882747 :RTO003: 3 61.083812 0.000000 6037.129909 6098.213721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0730463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1330104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2779460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0823980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017777 :DIS : CHARGE DISTANCE ( 0.0031921 for atom 1 spin 1) 0.0018563 :BIG check (qbig,qrms,qtot) 0.106D-02 0.155D-02 0.186D-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 10.01455 DISTAN 0.0003299 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0007765 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9978 Expected 0.0221 Next 0.0194 All 0.9979 :INFO : Bounds 0.417D-01 0.200D+00 0.516D+01 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 4.189 RED 0.998 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.417D-01 0.194D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.281D-03 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.151D-02 ANGLE= 57.0 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0823749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 90.589 0.000 0.000 -90.589 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -90.589 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -90.589000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45016E+00 :EFG001: EFG = 1.82224 *10**21 V / m**2 V20 TOT/SRF= 1.57810 -0.02626 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.91112 0.00000 0.00000 -0.91112 0.00000 0.00000 0.00000 -0.91112 0.00000 0.00000 -0.91112 0.00000 0.00000 0.00000 1.82224 0.00000 0.00000 1.82224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19968E+00 :EFG002: EFG = 2.68511 *10**21 V / m**2 V20 TOT/SRF= 2.32538 0.00790 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34256 0.00000 0.00000 -1.34256 0.00000 0.00000 0.00000 -1.34256 0.00000 0.00000 -1.34256 0.00000 0.00000 0.00000 2.68511 0.00000 0.00000 2.68511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37977E+00 :EFG003: EFG = -0.76670 *10**21 V / m**2 V20 TOT/SRF= -0.66398 -0.03867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.38335 0.00000 0.00000 0.38335 0.00000 0.00000 0.00000 0.38335 0.00000 0.00000 0.38335 0.00000 0.00000 0.00000 -0.76670 0.00000 0.00000 -0.76670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 363.467 0.000 0.000 -363.467 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4137165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4137165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4317516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5874802E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5874802E-02 :DEN : DENSITY INTEGRALS = -6541.669511 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08341 -0.08341 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74607 -0.08341 -0.66266 v5,v5c,v5x -0.74607 -0.08341 -0.66266 :VZERY:v0,v0c,v0x -1.76213 -0.99545 -0.76667 v5,v5c,v5x -1.76213 -0.99545 -0.76667 :VZERX:v0,v0c,v0x -0.73574 0.00000 -0.73574 v5,v5c,v5x -0.73574 0.00000 -0.73574 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4264292 -3.4264292 -3.4199357 -3.4199357 -3.4194624 :EIG00006: -3.4180245 -2.4771125 -2.0549483 -2.0549483 -2.0548286 :EIG00011: -2.0548286 -2.0547750 -2.0539104 -2.0534761 -2.0534385 :EIG00016: -2.0526324 -2.0523729 -1.0813447 -1.0813447 -1.0804055 :EIG00021: -0.3964893 -0.2538228 0.0989412 0.2374635 0.2503496 :EIG00026: 0.2503496 0.2994783 0.3407276 0.3407276 0.4093126 :EIG00031: 0.4160372 0.4615532 0.4810939 0.4810939 0.5090326 :EIG00036: 0.6171232 0.6656133 0.6656133 0.7163337 0.7704495 :EIG00041: 0.8435644 0.8542417 0.8597758 0.8883762 0.8883762 :EIG00046: 0.9086458 1.1136207 1.1962047 1.1962047 1.2130249 :EIG00051: 1.2538400 1.2538400 1.4578172 1.4731258 1.4738355 :EIG00056: 1.4738355 1.4875753 1.5583697 1.6443986 1.6876207 :EIG00061: 1.8239862 1.8337407 1.8986400 1.8986400 1.9211181 :EIG00066: 1.9211181 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250350 0.282100 2.00000000 :BAN00027: 27 0.262372 0.308140 2.00000000 :BAN00028: 28 0.293820 0.340728 2.00000000 :BAN00029: 29 0.313554 0.373133 2.00000000 :BAN00030: 30 0.348243 0.413654 2.00000000 :BAN00031: 31 0.352698 0.461675 2.00000000 :BAN00032: 32 0.395447 0.470744 2.00000000 :BAN00033: 33 0.402006 0.484388 1.96567491 :BAN00034: 34 0.427016 0.515229 1.74943124 :BAN00035: 35 0.440854 0.567292 0.27590921 :BAN00036: 36 0.465059 0.632536 0.00898464 :BAN00037: 37 0.528209 0.673183 0.00000000 :BAN00038: 38 0.533120 0.736917 0.00000000 :BAN00039: 39 0.675530 0.800660 0.00000000 :BAN00040: 40 0.728649 0.839496 0.00000000 :BAN00041: 41 0.789523 0.890009 0.00000000 Energy to separate low and high energystates: 0.04894 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97331 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56655 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4022 6.4679 6.2245 0.0310 2.1345 4.3334 0.0000 1.2504 1.2981 1.1702 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0961 -0.3376 6.0696 -3.3795 0.0786 -0.3279 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2175 0.3983 0.2523 6.1459 0.3925 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.091337 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.511810.0175 0.0105 0.4920 1.0197 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0579 -0.2944 0.0124 -0.4401 9.9529 -2.0540 0.0003 -2.1664 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.2796 1.4994 0.2530 0.0646 0.3713 0.0102 0.3948 :VZZ002: EFG INSIDE SPHERE 2 = 2.688323 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278013 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9186 0.2919 0.0100 1.9738 3.9448 0.0000 0.0528 0.0622 0.0428 0.1343 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4700 5.8187 -1.0806 0.0076 -0.2892 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.0999 0.2643 0.2843 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.753388 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.746452490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319503907 Ry :2S 001: 2S -59.245688977 Ry :2PP001: 2P* -50.947701231 Ry :2P 001: 2P -50.030295683 Ry :3S 001: 3S -5.915013341 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 273.055 0.000 0.000 273.055 :1S 002: 1S -860.157012144 Ry :2S 002: 2S -108.289714160 Ry :2PP002: 2P* -96.646221849 Ry :2P 002: 2P -93.958943701 Ry :3S 002: 3S -13.047816076 Ry :3PP002: 3P* -9.136826098 Ry :3P 002: 3P -8.767814318 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.254682291 Ry :2S 003: 2S -29.453162333 Ry :2PP003: 2P* -23.782402201 Ry :2P 003: 2P -23.511333005 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.018384 0.000000 14883.072447 14889.090831 :RTO002: 2 39.354695 0.000000 34991.527835 35030.882530 :RTO003: 3 61.083987 0.000000 6037.129895 6098.213882 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0732122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1328703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2780126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0823749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017194 :DIS : CHARGE DISTANCE ( 0.0030855 for atom 1 spin 1) 0.0017945 :BIG check (qbig,qrms,qtot) 0.103D-02 0.150D-02 0.179D-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 10.01457 DISTAN 0.0003202 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0007492 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9678 Expected 0.0194 Next 0.1385 All 0.9652 :INFO : Bounds 0.432D-01 0.200D+00 0.722D+00 0.432D-01 :DIRM : MEMORY 8/8 RESCALE 4.790 RED 0.968 PRED 0.019 NEXT 0.138 :INFO : DMIXM and Projections 0.432D-01 0.138D+00 :DIRP : |BROYD|= 0.596D-02 |PRATT|= 0.323D-03 ANGLE= 41.0 DEGREES :DIRB : |BROYD|= 0.151D-01 |PRATT|= 0.151D-02 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816361 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799942 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 90.412 0.000 0.000 -90.412 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -90.412 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -90.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45067E+00 :EFG001: EFG = 1.94414 *10**21 V / m**2 V20 TOT/SRF= 1.68367 -0.02539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97207 0.00000 0.00000 -0.97207 0.00000 0.00000 0.00000 -0.97207 0.00000 0.00000 -0.97207 0.00000 0.00000 0.00000 1.94414 0.00000 0.00000 1.94414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.66351 *10**21 V / m**2 V20 TOT/SRF= 2.30667 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33175 0.00000 0.00000 -1.33175 0.00000 0.00000 0.00000 -1.33175 0.00000 0.00000 -1.33175 0.00000 0.00000 0.00000 2.66351 0.00000 0.00000 2.66351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37921E+00 :EFG003: EFG = -0.81282 *10**21 V / m**2 V20 TOT/SRF= -0.70393 -0.03991 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40641 0.00000 0.00000 0.40641 0.00000 0.00000 0.00000 0.40641 0.00000 0.00000 0.40641 0.00000 0.00000 0.00000 -0.81282 0.00000 0.00000 -0.81282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 354.343 0.000 0.000 -354.343 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5918886E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5918886E-02 :DEN : DENSITY INTEGRALS = -6541.682349 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08430 -0.08430 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74665 -0.08430 -0.66236 v5,v5c,v5x -0.74665 -0.08430 -0.66236 :VZERY:v0,v0c,v0x -1.76207 -0.99547 -0.76659 v5,v5c,v5x -1.76207 -0.99547 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4258045 -3.4258045 -3.4193143 -3.4193143 -3.4192687 :EIG00006: -3.4178318 -2.4777656 -2.0548504 -2.0548504 -2.0547305 :EIG00011: -2.0547305 -2.0546742 -2.0538091 -2.0533861 -2.0533487 :EIG00016: -2.0525431 -2.0522834 -1.0820424 -1.0820424 -1.0809254 :EIG00021: -0.3963029 -0.2536367 0.0990272 0.2379395 0.2506508 :EIG00026: 0.2506508 0.3001410 0.3410157 0.3410157 0.4094694 :EIG00031: 0.4162805 0.4622454 0.4814021 0.4814021 0.5096993 :EIG00036: 0.6166810 0.6656525 0.6656525 0.7163294 0.7706263 :EIG00041: 0.8429117 0.8545214 0.8593919 0.8880177 0.8880177 :EIG00046: 0.9088276 1.1134245 1.1963675 1.1963675 1.2130271 :EIG00051: 1.2538883 1.2538883 1.4578767 1.4731899 1.4738310 :EIG00056: 1.4738310 1.4876427 1.5585484 1.6444045 1.6872283 :EIG00061: 1.8239919 1.8337870 1.8985955 1.8985955 1.9210955 :EIG00066: 1.9210955 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250651 0.282292 2.00000000 :BAN00027: 27 0.262788 0.308779 2.00000000 :BAN00028: 28 0.294070 0.341016 2.00000000 :BAN00029: 29 0.313838 0.373694 2.00000000 :BAN00030: 30 0.348721 0.413898 2.00000000 :BAN00031: 31 0.353106 0.462368 2.00000000 :BAN00032: 32 0.395830 0.470828 2.00000000 :BAN00033: 33 0.402449 0.484711 1.96512876 :BAN00034: 34 0.427295 0.515376 1.74960716 :BAN00035: 35 0.441246 0.567526 0.27597998 :BAN00036: 36 0.465269 0.632134 0.00928411 :BAN00037: 37 0.528620 0.673216 0.00000000 :BAN00038: 38 0.533542 0.737125 0.00000000 :BAN00039: 39 0.675646 0.800593 0.00000000 :BAN00040: 40 0.728282 0.839370 0.00000000 :BAN00041: 41 0.789337 0.889676 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97360 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4021 6.4677 6.2211 0.0310 2.1345 4.3332 0.0000 1.2506 1.2956 1.1692 2.5056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3791 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.2178 0.3982 0.2525 6.1426 0.3930 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.967606 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512310.0176 0.0104 0.4923 1.0200 0.0000 2.0057 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4406 9.9529 -2.0539 0.0003 -2.1671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.2799 1.5000 0.2532 0.0646 0.3718 0.0101 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.669777 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9188 0.2934 0.0100 1.9738 3.9450 0.0000 0.0531 0.0624 0.0432 0.1347 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0812 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2392 0.1001 0.2646 0.2858 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.757187 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.734985522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9214929686 = 26.2667844969 sum_i Sigma_oo(i)*n(i)/2= 82.5023715418 *n/2= 82.4924176999 :EORB -0.671913601278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319253979 Ry :2S 001: 2S -59.245409746 Ry :2PP001: 2P* -50.947428764 Ry :2P 001: 2P -50.030022535 Ry :3S 001: 3S -5.914538387 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.890 0.000 0.000 266.890 :1S 002: 1S -860.156995080 Ry :2S 002: 2S -108.289679130 Ry :2PP002: 2P* -96.646190287 Ry :2P 002: 2P -93.958911672 Ry :3S 002: 3S -13.047725375 Ry :3PP002: 3P* -9.136734613 Ry :3P 002: 3P -8.767721712 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255405597 Ry :2S 003: 2S -29.453872401 Ry :2PP003: 2P* -23.783113748 Ry :2P 003: 2P -23.512044426 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.015669 0.000000 14883.074006 14889.089675 :RTO002: 2 39.353727 0.000000 34991.528623 35030.882351 :RTO003: 3 61.089416 0.000000 6037.130384 6098.219799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901569 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001663 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001470 :DIS : CHARGE DISTANCE ( 0.0009908 for atom 1 spin 1) 0.0004923 :BIG check (qbig,qrms,qtot) 0.330D-03 0.452D-03 0.492D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01574 DISTAN 0.0000772 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002270 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.2738 Expected 0.1385 Next 0.5942 All 0.3004 :INFO : Bounds 0.865D-01 0.200D+00 0.168D+00 0.865D-01 :DIRM : MEMORY 8/8 RESCALE 4.814 RED 0.274 PRED 0.138 NEXT 0.594 :INFO : DMIXM and Projections 0.865D-01 0.594D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.157D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.313D-02 |PRATT|= 0.909D-03 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.453 0.000 0.000 -87.453 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.453 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45068E+00 :EFG001: EFG = 1.92743 *10**21 V / m**2 V20 TOT/SRF= 1.66920 -0.02543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96371 0.00000 0.00000 -0.96371 0.00000 0.00000 0.00000 -0.96371 0.00000 0.00000 -0.96371 0.00000 0.00000 0.00000 1.92743 0.00000 0.00000 1.92743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.66117 *10**21 V / m**2 V20 TOT/SRF= 2.30464 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33058 0.00000 0.00000 -1.33058 0.00000 0.00000 0.00000 -1.33058 0.00000 0.00000 -1.33058 0.00000 0.00000 0.00000 2.66117 0.00000 0.00000 2.66117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37920E+00 :EFG003: EFG = -0.82103 *10**21 V / m**2 V20 TOT/SRF= -0.71104 -0.04014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41052 0.00000 0.00000 0.41052 0.00000 0.00000 0.00000 0.41052 0.00000 0.00000 0.41052 0.00000 0.00000 0.00000 -0.82103 0.00000 0.00000 -0.82103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.137 0.000 0.000 -356.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157775E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157775E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925629E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925629E-02 :DEN : DENSITY INTEGRALS = -6541.689673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08436 -0.08436 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74666 -0.08436 -0.66230 v5,v5c,v5x -0.74666 -0.08436 -0.66230 :VZERY:v0,v0c,v0x -1.76204 -0.99547 -0.76657 v5,v5c,v5x -1.76204 -0.99547 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4257890 -3.4257890 -3.4192986 -3.4192986 -3.4191941 :EIG00006: -3.4177571 -2.4776980 -2.0548576 -2.0548576 -2.0547377 :EIG00011: -2.0547377 -2.0546816 -2.0538165 -2.0533908 -2.0533534 :EIG00016: -2.0525474 -2.0522878 -1.0819954 -1.0819954 -1.0808399 :EIG00021: -0.3963198 -0.2536570 0.0990158 0.2379375 0.2506671 :EIG00026: 0.2506671 0.3001446 0.3410213 0.3410213 0.4095054 :EIG00031: 0.4163259 0.4622472 0.4814302 0.4814302 0.5097051 :EIG00036: 0.6166862 0.6656572 0.6656572 0.7163382 0.7706091 :EIG00041: 0.8429252 0.8545337 0.8594329 0.8880566 0.8880566 :EIG00046: 0.9088411 1.1134425 1.1963638 1.1963638 1.2130201 :EIG00051: 1.2538779 1.2538779 1.4578847 1.4731903 1.4738367 :EIG00056: 1.4738367 1.4876484 1.5585596 1.6443978 1.6872459 :EIG00061: 1.8240128 1.8338144 1.8985946 1.8985946 1.9211238 :EIG00066: 1.9211238 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250667 0.282281 2.00000000 :BAN00027: 27 0.262787 0.308784 2.00000000 :BAN00028: 28 0.294066 0.341021 2.00000000 :BAN00029: 29 0.313837 0.373709 2.00000000 :BAN00030: 30 0.348740 0.413942 2.00000000 :BAN00031: 31 0.353137 0.462370 2.00000000 :BAN00032: 32 0.395847 0.470829 2.00000000 :BAN00033: 33 0.402475 0.484739 1.96509478 :BAN00034: 34 0.427324 0.515396 1.74952322 :BAN00035: 35 0.441282 0.567537 0.27600757 :BAN00036: 36 0.465264 0.632144 0.00937444 :BAN00037: 37 0.528642 0.673224 0.00000000 :BAN00038: 38 0.533564 0.737114 0.00000000 :BAN00039: 39 0.675640 0.800623 0.00000000 :BAN00040: 40 0.728291 0.839378 0.00000000 :BAN00041: 41 0.789342 0.889711 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97362 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56658 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4675 6.2238 0.0310 2.1343 4.3332 0.0000 1.2492 1.2977 1.1668 2.5101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3791 0.0785 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2179 0.3981 0.2524 6.1453 0.3929 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.962838 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512010.0175 0.0105 0.4923 1.0197 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2943 0.0123 -0.4406 9.9529 -2.0539 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2792 1.4996 0.2530 0.0646 0.3718 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.645772 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9187 0.2927 0.0100 1.9738 3.9449 0.0000 0.0529 0.0622 0.0429 0.1347 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4706 5.8187 -1.0812 0.0076 -0.2890 0.0008 -0.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2645 0.2851 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.770060 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.735805969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319049325 Ry :2S 001: 2S -59.245293940 Ry :2PP001: 2P* -50.947301895 Ry :2P 001: 2P -50.029896647 Ry :3S 001: 3S -5.914501833 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.775 0.000 0.000 267.775 :1S 002: 1S -860.156889959 Ry :2S 002: 2S -108.289606711 Ry :2PP002: 2P* -96.646111544 Ry :2P 002: 2P -93.958833759 Ry :3S 002: 3S -13.047729796 Ry :3PP002: 3P* -9.136739161 Ry :3P 002: 3P -8.767727459 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255165109 Ry :2S 003: 2S -29.453704752 Ry :2PP003: 2P* -23.782937681 Ry :2P 003: 2P -23.511868888 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013848 0.000000 14883.072174 14889.086022 :RTO002: 2 39.350685 0.000000 34991.526984 35030.877669 :RTO003: 3 61.086504 0.000000 6037.129464 6098.215968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0746848 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1315651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896735 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789202 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007893 :DIS : CHARGE DISTANCE ( 0.0020131 for atom 1 spin 1) 0.0011686 :BIG check (qbig,qrms,qtot) 0.671D-03 0.962D-03 0.117D-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 10.01563 DISTAN 0.0001809 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005685 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 2.4250 Expected 0.5942 Next 0.1791 All 2.4995 :INFO : Bounds 0.432D-01 0.200D+00 0.558D+00 0.432D-01 :DIRM : MEMORY 8/8 RESCALE 4.852 RED 2.425 PRED 0.594 NEXT 0.179 :INFO : DMIXM and Projections 0.432D-01 0.179D+00 :DIRP : |BROYD|= 0.229D-02 |PRATT|= 0.185D-03 ANGLE= 96.7 DEGREES :DIRB : |BROYD|= 0.503D-02 |PRATT|= 0.114D-02 ANGLE= 119.0 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902954 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.362 0.000 0.000 -88.362 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.362 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.362000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45054E+00 :EFG001: EFG = 1.93166 *10**21 V / m**2 V20 TOT/SRF= 1.67286 -0.02553 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96583 0.00000 0.00000 -0.96583 0.00000 0.00000 0.00000 -0.96583 0.00000 0.00000 -0.96583 0.00000 0.00000 0.00000 1.93166 0.00000 0.00000 1.93166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66816 *10**21 V / m**2 V20 TOT/SRF= 2.31069 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33408 0.00000 0.00000 -1.33408 0.00000 0.00000 0.00000 -1.33408 0.00000 0.00000 -1.33408 0.00000 0.00000 0.00000 2.66816 0.00000 0.00000 2.66816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37933E+00 :EFG003: EFG = -0.80227 *10**21 V / m**2 V20 TOT/SRF= -0.69479 -0.03966 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40114 0.00000 0.00000 0.40114 0.00000 0.00000 0.00000 0.40114 0.00000 0.00000 0.40114 0.00000 0.00000 0.00000 -0.80227 0.00000 0.00000 -0.80227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 358.150 0.000 0.000 -358.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326161E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326161E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911134E-02 :DEN : DENSITY INTEGRALS = -6541.678731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08409 -0.08409 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74651 -0.08409 -0.66241 v5,v5c,v5x -0.74651 -0.08409 -0.66241 :VZERY:v0,v0c,v0x -1.76208 -0.99548 -0.76660 v5,v5c,v5x -1.76208 -0.99548 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4259768 -3.4259768 -3.4194834 -3.4194834 -3.4194151 :EIG00006: -3.4179776 -2.4776134 -2.0548308 -2.0548308 -2.0547109 :EIG00011: -2.0547109 -2.0546544 -2.0537894 -2.0533666 -2.0533292 :EIG00016: -2.0525230 -2.0522634 -1.0818844 -1.0818844 -1.0807972 :EIG00021: -0.3963356 -0.2536687 0.0990159 0.2378281 0.2505513 :EIG00026: 0.2505513 0.2999788 0.3409316 0.3409316 0.4093810 :EIG00031: 0.4161569 0.4620696 0.4812941 0.4812941 0.5095297 :EIG00036: 0.6167808 0.6656277 0.6656277 0.7163329 0.7705987 :EIG00041: 0.8430593 0.8544516 0.8594862 0.8881014 0.8881014 :EIG00046: 0.9087603 1.1134551 1.1963414 1.1963414 1.2130386 :EIG00051: 1.2538796 1.2538796 1.4578605 1.4731781 1.4738279 :EIG00056: 1.4738279 1.4876305 1.5585042 1.6443989 1.6873154 :EIG00061: 1.8239826 1.8337735 1.8986111 1.8986111 1.9210934 :EIG00066: 1.9210934 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250551 0.282247 2.00000000 :BAN00027: 27 0.262692 0.308619 2.00000000 :BAN00028: 28 0.294006 0.340932 2.00000000 :BAN00029: 29 0.313760 0.373539 2.00000000 :BAN00030: 30 0.348586 0.413776 2.00000000 :BAN00031: 31 0.352976 0.462192 2.00000000 :BAN00032: 32 0.395715 0.470810 2.00000000 :BAN00033: 33 0.402302 0.484598 1.96529241 :BAN00034: 34 0.427185 0.515315 1.74966024 :BAN00035: 35 0.441098 0.567450 0.27595717 :BAN00036: 36 0.465225 0.632219 0.00909018 :BAN00037: 37 0.528488 0.673191 0.00000000 :BAN00038: 38 0.533409 0.737084 0.00000000 :BAN00039: 39 0.675628 0.800599 0.00000000 :BAN00040: 40 0.728362 0.839399 0.00000000 :BAN00041: 41 0.789378 0.889754 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97350 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56645 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2252 0.0310 2.1343 4.3333 0.0000 1.2495 1.2980 1.1668 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3793 0.0785 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2178 0.3981 0.2523 6.1467 0.3927 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.948696 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511610.0175 0.0105 0.4921 1.0195 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0580 -0.2943 0.0123 -0.4405 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.4993 0.2529 0.0645 0.3716 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.655765 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278426 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2923 0.0100 1.9738 3.9448 0.0000 0.0529 0.0621 0.0427 0.1346 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4705 5.8187 -1.0811 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.0999 0.2644 0.2847 0.3344 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.768403 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.739744946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319431600 Ry :2S 001: 2S -59.245577687 Ry :2PP001: 2P* -50.947597819 Ry :2P 001: 2P -50.030191500 Ry :3S 001: 3S -5.914704323 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 269.287 0.000 0.000 269.287 :1S 002: 1S -860.156938848 Ry :2S 002: 2S -108.289634137 Ry :2PP002: 2P* -96.646143379 Ry :2P 002: 2P -93.958865020 Ry :3S 002: 3S -13.047703347 Ry :3PP002: 3P* -9.136712862 Ry :3P 002: 3P -8.767700402 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255215837 Ry :2S 003: 2S -29.453694730 Ry :2PP003: 2P* -23.782934599 Ry :2P 003: 2P -23.511865372 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014549 0.000000 14883.074516 14889.089065 :RTO002: 2 39.349338 0.000000 34991.528130 35030.877468 :RTO003: 3 61.086001 0.000000 6037.130191 6098.216192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0730427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1330555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6892515 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2784256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902954 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009965 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011952 :DIS : CHARGE DISTANCE ( 0.0031055 for atom 1 spin 1) 0.0018799 :BIG check (qbig,qrms,qtot) 0.104D-02 0.151D-02 0.188D-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 10.01563 DISTAN 0.0002680 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0007781 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.4263 Expected 0.1791 Next 0.1233 All 1.3720 :INFO : Bounds 0.315D-01 0.200D+00 0.811D+00 0.315D-01 :DIRM : MEMORY 8/8 RESCALE 4.887 RED 1.426 PRED 0.179 NEXT 0.123 :INFO : DMIXM and Projections 0.315D-01 0.123D+00 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.201D-03 ANGLE= 102.2 DEGREES :DIRB : |BROYD|= 0.837D-03 |PRATT|= 0.114D-02 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989079 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.863 0.000 0.000 -88.863 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.863 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45054E+00 :EFG001: EFG = 1.93725 *10**21 V / m**2 V20 TOT/SRF= 1.67771 -0.02550 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96862 0.00000 0.00000 -0.96862 0.00000 0.00000 0.00000 -0.96862 0.00000 0.00000 -0.96862 0.00000 0.00000 0.00000 1.93725 0.00000 0.00000 1.93725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66932 *10**21 V / m**2 V20 TOT/SRF= 2.31170 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33466 0.00000 0.00000 -1.33466 0.00000 0.00000 0.00000 -1.33466 0.00000 0.00000 -1.33466 0.00000 0.00000 0.00000 2.66932 0.00000 0.00000 2.66932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37933E+00 :EFG003: EFG = -0.79865 *10**21 V / m**2 V20 TOT/SRF= -0.69165 -0.03958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39932 0.00000 0.00000 0.39932 0.00000 0.00000 0.00000 0.39932 0.00000 0.00000 0.39932 0.00000 0.00000 0.00000 -0.79865 0.00000 0.00000 -0.79865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 357.334 0.000 0.000 -357.334 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5908024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5908024E-02 :DEN : DENSITY INTEGRALS = -6541.677903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08407 -0.08407 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74651 -0.08407 -0.66244 v5,v5c,v5x -0.74651 -0.08407 -0.66244 :VZERY:v0,v0c,v0x -1.76209 -0.99548 -0.76661 v5,v5c,v5x -1.76209 -0.99548 -0.76661 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4259682 -3.4259682 -3.4194748 -3.4194748 -3.4194234 :EIG00006: -3.4179859 -2.4776297 -2.0548286 -2.0548286 -2.0547087 :EIG00011: -2.0547087 -2.0546522 -2.0537873 -2.0533650 -2.0533276 :EIG00016: -2.0525215 -2.0522619 -1.0818951 -1.0818951 -1.0808198 :EIG00021: -0.3963312 -0.2536635 0.0990184 0.2378352 0.2505524 :EIG00026: 0.2505524 0.2999884 0.3409343 0.3409343 0.4093775 :EIG00031: 0.4161535 0.4620811 0.4812936 0.4812936 0.5095405 :EIG00036: 0.6167759 0.6656282 0.6656282 0.7163307 0.7706031 :EIG00041: 0.8430560 0.8544530 0.8594734 0.8880920 0.8880920 :EIG00046: 0.9087606 1.1134515 1.1963431 1.1963431 1.2130381 :EIG00051: 1.2538833 1.2538833 1.4578595 1.4731774 1.4738264 :EIG00056: 1.4738264 1.4876298 1.5585043 1.6444008 1.6873076 :EIG00061: 1.8239794 1.8337695 1.8986115 1.8986115 1.9210882 :EIG00066: 1.9210882 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250552 0.282249 2.00000000 :BAN00027: 27 0.262698 0.308628 2.00000000 :BAN00028: 28 0.294010 0.340934 2.00000000 :BAN00029: 29 0.313764 0.373545 2.00000000 :BAN00030: 30 0.348590 0.413773 2.00000000 :BAN00031: 31 0.352975 0.462204 2.00000000 :BAN00032: 32 0.395718 0.470811 2.00000000 :BAN00033: 33 0.402305 0.484598 1.96528972 :BAN00034: 34 0.427185 0.515313 1.74968052 :BAN00035: 35 0.441099 0.567452 0.27594575 :BAN00036: 36 0.465228 0.632214 0.00908401 :BAN00037: 37 0.528492 0.673191 0.00000000 :BAN00038: 38 0.533413 0.737089 0.00000000 :BAN00039: 39 0.675629 0.800593 0.00000000 :BAN00040: 40 0.728358 0.839397 0.00000000 :BAN00041: 41 0.789376 0.889745 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97350 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56645 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2252 0.0310 2.1343 4.3333 0.0000 1.2495 1.2979 1.1668 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3793 0.0785 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2178 0.3981 0.2523 6.1467 0.3927 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.943310 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511610.0175 0.0105 0.4921 1.0195 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0580 -0.2943 0.0123 -0.4405 9.9529 -2.0538 0.0003 -2.1671 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.4992 0.2529 0.0645 0.3716 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.655697 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278448 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2923 0.0100 1.9738 3.9448 0.0000 0.0529 0.0621 0.0428 0.1346 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4705 5.8187 -1.0811 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.0999 0.2644 0.2847 0.3344 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.768195 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.739700735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319454139 Ry :2S 001: 2S -59.245583646 Ry :2PP001: 2P* -50.947605714 Ry :2P 001: 2P -50.030199226 Ry :3S 001: 3S -5.914701323 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 268.905 0.000 0.000 268.905 :1S 002: 1S -860.156959259 Ry :2S 002: 2S -108.289647584 Ry :2PP002: 2P* -96.646158174 Ry :2P 002: 2P -93.958879640 Ry :3S 002: 3S -13.047701467 Ry :3PP002: 3P* -9.136711017 Ry :3P 002: 3P -8.767698342 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255264426 Ry :2S 003: 2S -29.453730428 Ry :2PP003: 2P* -23.782971828 Ry :2P 003: 2P -23.511902506 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014540 0.000000 14883.074482 14889.089022 :RTO002: 2 39.349302 0.000000 34991.528117 35030.877419 :RTO003: 3 61.086240 0.000000 6037.130356 6098.216596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0730767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1330336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6892455 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2784476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010126 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011846 :DIS : CHARGE DISTANCE ( 0.0030875 for atom 1 spin 1) 0.0018770 :BIG check (qbig,qrms,qtot) 0.103D-02 0.150D-02 0.188D-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 10.01560 DISTAN 0.0002731 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0007737 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 1.0067 Expected 0.1233 Next 0.1120 All 0.9951 :INFO : Bounds 0.317D-01 0.200D+00 0.893D+00 0.317D-01 :DIRM : MEMORY 8/8 RESCALE 4.922 RED 1.007 PRED 0.123 NEXT 0.112 :INFO : DMIXM and Projections 0.317D-01 0.112D+00 :DIRP : |BROYD|= 0.802D-03 |PRATT|= 0.207D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.114D-02 ANGLE= 87.7 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.429 0.000 0.000 -88.429 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.429 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.429000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45055E+00 :EFG001: EFG = 1.93341 *10**21 V / m**2 V20 TOT/SRF= 1.67438 -0.02552 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96670 0.00000 0.00000 -0.96670 0.00000 0.00000 0.00000 -0.96670 0.00000 0.00000 -0.96670 0.00000 0.00000 0.00000 1.93341 0.00000 0.00000 1.93341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.66784 *10**21 V / m**2 V20 TOT/SRF= 2.31042 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33392 0.00000 0.00000 -1.33392 0.00000 0.00000 0.00000 -1.33392 0.00000 0.00000 -1.33392 0.00000 0.00000 0.00000 2.66784 0.00000 0.00000 2.66784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37932E+00 :EFG003: EFG = -0.80485 *10**21 V / m**2 V20 TOT/SRF= -0.69702 -0.03971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40242 0.00000 0.00000 0.40242 0.00000 0.00000 0.00000 0.40242 0.00000 0.00000 0.40242 0.00000 0.00000 0.00000 -0.80485 0.00000 0.00000 -0.80485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 358.013 0.000 0.000 -358.013 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913509E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913509E-02 :DEN : DENSITY INTEGRALS = -6541.678038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08412 -0.08412 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74652 -0.08412 -0.66240 v5,v5c,v5x -0.74652 -0.08412 -0.66240 :VZERY:v0,v0c,v0x -1.76208 -0.99548 -0.76660 v5,v5c,v5x -1.76208 -0.99548 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4275 E(BOTTOM)= -3.465 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4259653 -3.4259653 -3.4194720 -3.4194720 -3.4194145 :EIG00006: -3.4179770 -2.4776368 -2.0548310 -2.0548310 -2.0547111 :EIG00011: -2.0547111 -2.0546546 -2.0537896 -2.0533667 -2.0533293 :EIG00016: -2.0525233 -2.0522637 -1.0819089 -1.0819089 -1.0808158 :EIG00021: -0.3963303 -0.2536634 0.0990183 0.2378382 0.2505579 :EIG00026: 0.2505579 0.2999927 0.3409382 0.3409382 0.4093834 :EIG00031: 0.4161611 0.4620834 0.4813000 0.4813000 0.5095428 :EIG00036: 0.6167702 0.6656280 0.6656280 0.7163321 0.7706033 :EIG00041: 0.8430377 0.8544567 0.8594742 0.8880884 0.8880884 :EIG00046: 0.9087647 1.1134488 1.1963454 1.1963454 1.2130396 :EIG00051: 1.2538801 1.2538801 1.4578610 1.4731804 1.4738278 :EIG00056: 1.4738278 1.4876315 1.5585074 1.6444001 1.6873060 :EIG00061: 1.8239806 1.8337716 1.8986094 1.8986094 1.9210908 :EIG00066: 1.9210908 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250558 0.282252 2.00000000 :BAN00027: 27 0.262701 0.308633 2.00000000 :BAN00028: 28 0.294012 0.340938 2.00000000 :BAN00029: 29 0.313767 0.373550 2.00000000 :BAN00030: 30 0.348596 0.413780 2.00000000 :BAN00031: 31 0.352984 0.462206 2.00000000 :BAN00032: 32 0.395723 0.470812 2.00000000 :BAN00033: 33 0.402311 0.484604 1.96528211 :BAN00034: 34 0.427190 0.515318 1.74966389 :BAN00035: 35 0.441105 0.567455 0.27596138 :BAN00036: 36 0.465230 0.632209 0.00909262 :BAN00037: 37 0.528495 0.673191 0.00000000 :BAN00038: 38 0.533416 0.737088 0.00000000 :BAN00039: 39 0.675631 0.800595 0.00000000 :BAN00040: 40 0.728352 0.839395 0.00000000 :BAN00041: 41 0.789374 0.889742 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97351 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56646 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2251 0.0310 2.1343 4.3333 0.0000 1.2495 1.2979 1.1668 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3793 0.0785 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2178 0.3981 0.2523 6.1466 0.3927 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.945557 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511610.0175 0.0105 0.4921 1.0195 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0580 -0.2943 0.0123 -0.4405 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.4993 0.2529 0.0645 0.3716 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.655513 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278475 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2923 0.0100 1.9738 3.9448 0.0000 0.0529 0.0621 0.0428 0.1346 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4705 5.8187 -1.0811 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.0999 0.2644 0.2847 0.3344 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.768578 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.739644695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319457283 Ry :2S 001: 2S -59.245591471 Ry :2PP001: 2P* -50.947613323 Ry :2P 001: 2P -50.030206847 Ry :3S 001: 3S -5.914697039 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 269.140 0.000 0.000 269.140 :1S 002: 1S -860.156946202 Ry :2S 002: 2S -108.289639563 Ry :2PP002: 2P* -96.646149137 Ry :2P 002: 2P -93.958870731 Ry :3S 002: 3S -13.047704082 Ry :3PP002: 3P* -9.136713510 Ry :3P 002: 3P -8.767700948 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255253506 Ry :2S 003: 2S -29.453726608 Ry :2PP003: 2P* -23.782967122 Ry :2P 003: 2P -23.511897853 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014466 0.000000 14883.075250 14889.089716 :RTO002: 2 39.349273 0.000000 34991.528614 35030.877887 :RTO003: 3 61.086204 0.000000 6037.130263 6098.216467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0731247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1329845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6892568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2784751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009997 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011514 :DIS : CHARGE DISTANCE ( 0.0030442 for atom 1 spin 1) 0.0018479 :BIG check (qbig,qrms,qtot) 0.101D-02 0.148D-02 0.185D-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 10.01568 DISTAN 0.0002627 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0007678 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9772 Expected 0.1120 Next 0.1139 All 0.9913 :INFO : Bounds 0.319D-01 0.200D+00 0.878D+00 0.319D-01 :DIRM : MEMORY 8/8 RESCALE 4.980 RED 0.977 PRED 0.112 NEXT 0.114 :INFO : DMIXM and Projections 0.319D-01 0.114D+00 :DIRP : |BROYD|= 0.874D-03 |PRATT|= 0.204D-03 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.248D-02 |PRATT|= 0.114D-02 ANGLE= 73.5 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989063 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.873 0.000 0.000 -88.873 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.873 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45059E+00 :EFG001: EFG = 1.94241 *10**21 V / m**2 V20 TOT/SRF= 1.68217 -0.02542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97120 0.00000 0.00000 -0.97120 0.00000 0.00000 0.00000 -0.97120 0.00000 0.00000 -0.97120 0.00000 0.00000 0.00000 1.94241 0.00000 0.00000 1.94241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66363 *10**21 V / m**2 V20 TOT/SRF= 2.30677 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33182 0.00000 0.00000 -1.33182 0.00000 0.00000 0.00000 -1.33182 0.00000 0.00000 -1.33182 0.00000 0.00000 0.00000 2.66363 0.00000 0.00000 2.66363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37930E+00 :EFG003: EFG = -0.80307 *10**21 V / m**2 V20 TOT/SRF= -0.69548 -0.03976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40153 0.00000 0.00000 0.40153 0.00000 0.00000 0.00000 0.40153 0.00000 0.00000 0.40153 0.00000 0.00000 0.00000 -0.80307 0.00000 0.00000 -0.80307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 357.626 0.000 0.000 -357.626 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326999E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911896E-02 :DEN : DENSITY INTEGRALS = -6541.684668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08415 -0.08415 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74655 -0.08415 -0.66240 v5,v5c,v5x -0.74655 -0.08415 -0.66240 :VZERY:v0,v0c,v0x -1.76208 -0.99548 -0.76660 v5,v5c,v5x -1.76208 -0.99548 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4259158 -3.4259158 -3.4194258 -3.4194258 -3.4193716 :EIG00006: -3.4179348 -2.4776281 -2.0548141 -2.0548141 -2.0546943 :EIG00011: -2.0546943 -2.0546374 -2.0537723 -2.0533516 -2.0533142 :EIG00016: -2.0525075 -2.0522479 -1.0819068 -1.0819068 -1.0808023 :EIG00021: -0.3963257 -0.2536591 0.0990208 0.2378689 0.2505799 :EIG00026: 0.2505799 0.3000351 0.3409565 0.3409565 0.4094046 :EIG00031: 0.4161898 0.4621315 0.4813288 0.4813288 0.5095899 :EIG00036: 0.6167456 0.6656353 0.6656353 0.7163373 0.7706096 :EIG00041: 0.8430290 0.8544818 0.8594729 0.8880940 0.8880940 :EIG00046: 0.9087764 1.1134464 1.1963531 1.1963531 1.2130357 :EIG00051: 1.2538835 1.2538835 1.4578703 1.4731809 1.4738295 :EIG00056: 1.4738295 1.4876393 1.5585235 1.6443928 1.6872865 :EIG00061: 1.8239942 1.8337928 1.8986083 1.8986083 1.9211035 :EIG00066: 1.9211035 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250580 0.282264 2.00000000 :BAN00027: 27 0.262727 0.308674 2.00000000 :BAN00028: 28 0.294026 0.340957 2.00000000 :BAN00029: 29 0.313784 0.373591 2.00000000 :BAN00030: 30 0.348632 0.413809 2.00000000 :BAN00031: 31 0.353019 0.462254 2.00000000 :BAN00032: 32 0.395753 0.470819 2.00000000 :BAN00033: 33 0.402349 0.484634 1.96523631 :BAN00034: 34 0.427219 0.515332 1.74965731 :BAN00035: 35 0.441144 0.567474 0.27596432 :BAN00036: 36 0.465242 0.632189 0.00914206 :BAN00037: 37 0.528532 0.673200 0.00000000 :BAN00038: 38 0.533454 0.737101 0.00000000 :BAN00039: 39 0.675635 0.800610 0.00000000 :BAN00040: 40 0.728338 0.839392 0.00000000 :BAN00041: 41 0.789364 0.889746 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97353 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56649 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133565 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2248 0.0310 2.1343 4.3333 0.0000 1.2495 1.2978 1.1668 2.5108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3792 0.0785 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2178 0.3981 0.2523 6.1463 0.3928 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.944163 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511710.0175 0.0105 0.4921 1.0195 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0580 -0.2943 0.0123 -0.4405 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.4993 0.2529 0.0646 0.3717 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.653508 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278559 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2924 0.0100 1.9738 3.9448 0.0000 0.0529 0.0621 0.0428 0.1346 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4705 5.8187 -1.0811 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2645 0.2848 0.3345 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.768577 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.738089440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319242483 Ry :2S 001: 2S -59.245452334 Ry :2PP001: 2P* -50.947464115 Ry :2P 001: 2P -50.030058541 Ry :3S 001: 3S -5.914646564 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 269.031 0.000 0.000 269.031 :1S 002: 1S -860.156897517 Ry :2S 002: 2S -108.289600938 Ry :2PP002: 2P* -96.646108788 Ry :2P 002: 2P -93.958830620 Ry :3S 002: 3S -13.047685862 Ry :3PP002: 3P* -9.136695538 Ry :3P 002: 3P -8.767683371 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255168938 Ry :2S 003: 2S -29.453675146 Ry :2PP003: 2P* -23.782911911 Ry :2P 003: 2P -23.511842881 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014414 0.000000 14883.071490 14889.085904 :RTO002: 2 39.349416 0.000000 34991.526348 35030.875764 :RTO003: 3 61.086033 0.000000 6037.129912 6098.215945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0734984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1326685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6893437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2785594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009056 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010828 :DIS : CHARGE DISTANCE ( 0.0029574 for atom 1 spin 1) 0.0017618 :BIG check (qbig,qrms,qtot) 0.986D-03 0.142D-02 0.176D-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 10.01565 DISTAN 0.0002374 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0007822 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9631 Expected 0.1139 Next 0.0851 All 1.0152 :INFO : Bounds 0.315D-01 0.200D+00 0.118D+01 0.315D-01 :DIRM : MEMORY 8/8 RESCALE 5.071 RED 0.963 PRED 0.114 NEXT 0.085 :INFO : DMIXM and Projections 0.315D-01 0.851D-01 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.185D-03 ANGLE= 75.0 DEGREES :DIRB : |BROYD|= 0.250D-02 |PRATT|= 0.114D-02 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.595 0.000 0.000 -88.595 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.595 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.595000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45063E+00 :EFG001: EFG = 1.93159 *10**21 V / m**2 V20 TOT/SRF= 1.67280 -0.02547 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96579 0.00000 0.00000 -0.96579 0.00000 0.00000 0.00000 -0.96579 0.00000 0.00000 -0.96579 0.00000 0.00000 0.00000 1.93159 0.00000 0.00000 1.93159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66727 *10**21 V / m**2 V20 TOT/SRF= 2.30992 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33363 0.00000 0.00000 -1.33363 0.00000 0.00000 0.00000 -1.33363 0.00000 0.00000 -1.33363 0.00000 0.00000 0.00000 2.66727 0.00000 0.00000 2.66727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37926E+00 :EFG003: EFG = -0.80787 *10**21 V / m**2 V20 TOT/SRF= -0.69964 -0.03977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40394 0.00000 0.00000 0.40394 0.00000 0.00000 0.00000 0.40394 0.00000 0.00000 0.40394 0.00000 0.00000 0.00000 -0.80787 0.00000 0.00000 -0.80787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 354.504 0.000 0.000 -354.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913994E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913994E-02 :DEN : DENSITY INTEGRALS = -6541.681114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08422 -0.08422 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74661 -0.08422 -0.66239 v5,v5c,v5x -0.74661 -0.08422 -0.66239 :VZERY:v0,v0c,v0x -1.76207 -0.99547 -0.76660 v5,v5c,v5x -1.76207 -0.99547 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4258469 -3.4258469 -3.4193567 -3.4193567 -3.4192702 :EIG00006: -3.4178333 -2.4777188 -2.0548642 -2.0548642 -2.0547443 :EIG00011: -2.0547443 -2.0546886 -2.0538235 -2.0533984 -2.0533610 :EIG00016: -2.0525556 -2.0522960 -1.0819899 -1.0819899 -1.0808924 :EIG00021: -0.3963189 -0.2536528 0.0990183 0.2379042 0.2506328 :EIG00026: 0.2506328 0.3000945 0.3409968 0.3409968 0.4094653 :EIG00031: 0.4162730 0.4621969 0.4813840 0.4813840 0.5096534 :EIG00036: 0.6167154 0.6656509 0.6656509 0.7163281 0.7706096 :EIG00041: 0.8429617 0.8544999 0.8594166 0.8880430 0.8880430 :EIG00046: 0.9088192 1.1134430 1.1963532 1.1963532 1.2130233 :EIG00051: 1.2538848 1.2538848 1.4578715 1.4731844 1.4738310 :EIG00056: 1.4738310 1.4876360 1.5585350 1.6444070 1.6872583 :EIG00061: 1.8239918 1.8337821 1.8985985 1.8985985 1.9210974 :EIG00066: 1.9210974 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250633 0.282280 2.00000000 :BAN00027: 27 0.262757 0.308734 2.00000000 :BAN00028: 28 0.294052 0.340997 2.00000000 :BAN00029: 29 0.313817 0.373656 2.00000000 :BAN00030: 30 0.348689 0.413890 2.00000000 :BAN00031: 31 0.353080 0.462320 2.00000000 :BAN00032: 32 0.395805 0.470820 2.00000000 :BAN00033: 33 0.402422 0.484692 1.96516194 :BAN00034: 34 0.427280 0.515368 1.74958038 :BAN00035: 35 0.441224 0.567512 0.27596991 :BAN00036: 36 0.465251 0.632167 0.00928389 :BAN00037: 37 0.528595 0.673215 0.00000000 :BAN00038: 38 0.533516 0.737107 0.00000000 :BAN00039: 39 0.675635 0.800597 0.00000000 :BAN00040: 40 0.728310 0.839380 0.00000000 :BAN00041: 41 0.789351 0.889699 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97358 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56654 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2242 0.0310 2.1343 4.3333 0.0000 1.2493 1.2978 1.1668 2.5104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3791 0.0785 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2179 0.3981 0.2523 6.1457 0.3928 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.955665 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511810.0175 0.0105 0.4922 1.0196 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4405 9.9529 -2.0539 0.0003 -2.1670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2792 1.4995 0.2530 0.0646 0.3717 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.648849 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9187 0.2926 0.0100 1.9738 3.9449 0.0000 0.0529 0.0622 0.0428 0.1347 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4706 5.8187 -1.0812 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2645 0.2850 0.3345 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.769170 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.737650420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319288994 Ry :2S 001: 2S -59.245433390 Ry :2PP001: 2P* -50.947453618 Ry :2P 001: 2P -50.030047289 Ry :3S 001: 3S -5.914566538 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.092 0.000 0.000 267.092 :1S 002: 1S -860.156998524 Ry :2S 002: 2S -108.289683972 Ry :2PP002: 2P* -96.646194755 Ry :2P 002: 2P -93.958916190 Ry :3S 002: 3S -13.047738359 Ry :3PP002: 3P* -9.136747696 Ry :3P 002: 3P -8.767734959 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255355266 Ry :2S 003: 2S -29.453823248 Ry :2PP003: 2P* -23.783064516 Ry :2P 003: 2P -23.511995203 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014065 0.000000 14883.074417 14889.088482 :RTO002: 2 39.350330 0.000000 34991.528621 35030.878950 :RTO003: 3 61.087100 0.000000 6037.130317 6098.217417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0741778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1320263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2788030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006929 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009011 :DIS : CHARGE DISTANCE ( 0.0024442 for atom 1 spin 1) 0.0014351 :BIG check (qbig,qrms,qtot) 0.815D-03 0.117D-02 0.144D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01557 DISTAN 0.0002113 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0006666 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.8713 Expected 0.0851 Next 0.0950 All 0.8532 :INFO : Bounds 0.369D-01 0.200D+00 0.105D+01 0.369D-01 :DIRM : MEMORY 8/8 RESCALE 5.157 RED 0.871 PRED 0.085 NEXT 0.095 :INFO : DMIXM and Projections 0.369D-01 0.950D-01 :DIRP : |BROYD|= 0.431D-03 |PRATT|= 0.196D-03 ANGLE= 75.2 DEGREES :DIRB : |BROYD|= 0.987D-03 |PRATT|= 0.114D-02 ANGLE= 80.7 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.412 0.000 0.000 -87.412 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.412 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45063E+00 :EFG001: EFG = 1.93569 *10**21 V / m**2 V20 TOT/SRF= 1.67635 -0.02544 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96784 0.00000 0.00000 -0.96784 0.00000 0.00000 0.00000 -0.96784 0.00000 0.00000 -0.96784 0.00000 0.00000 0.00000 1.93569 0.00000 0.00000 1.93569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66569 *10**21 V / m**2 V20 TOT/SRF= 2.30856 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33285 0.00000 0.00000 -1.33285 0.00000 0.00000 0.00000 -1.33285 0.00000 0.00000 -1.33285 0.00000 0.00000 0.00000 2.66569 0.00000 0.00000 2.66569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37926E+00 :EFG003: EFG = -0.80725 *10**21 V / m**2 V20 TOT/SRF= -0.69909 -0.03980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40362 0.00000 0.00000 0.40362 0.00000 0.00000 0.00000 0.40362 0.00000 0.00000 0.40362 0.00000 0.00000 0.00000 -0.80725 0.00000 0.00000 -0.80725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 355.258 0.000 0.000 -355.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153939E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327805E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913975E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913975E-02 :DEN : DENSITY INTEGRALS = -6541.683750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08422 -0.08422 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74661 -0.08422 -0.66239 v5,v5c,v5x -0.74661 -0.08422 -0.66239 :VZERY:v0,v0c,v0x -1.76208 -0.99547 -0.76660 v5,v5c,v5x -1.76208 -0.99547 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4258476 -3.4258476 -3.4193573 -3.4193573 -3.4192805 :EIG00006: -3.4178436 -2.4776958 -2.0548499 -2.0548499 -2.0547300 :EIG00011: -2.0547300 -2.0546740 -2.0538089 -2.0533850 -2.0533476 :EIG00016: -2.0525418 -2.0522821 -1.0819715 -1.0819715 -1.0808665 :EIG00021: -0.3963198 -0.2536539 0.0990191 0.2379048 0.2506272 :EIG00026: 0.2506272 0.3000937 0.3409928 0.3409928 0.4094581 :EIG00031: 0.4162630 0.4621960 0.4813800 0.4813800 0.5096531 :EIG00036: 0.6167158 0.6656493 0.6656493 0.7163316 0.7706109 :EIG00041: 0.8429726 0.8545030 0.8594299 0.8880563 0.8880563 :EIG00046: 0.9088131 1.1134431 1.1963554 1.1963554 1.2130252 :EIG00051: 1.2538846 1.2538846 1.4578735 1.4731841 1.4738314 :EIG00056: 1.4738314 1.4876391 1.5585373 1.6444022 1.6872602 :EIG00061: 1.8239960 1.8337903 1.8986004 1.8986004 1.9211028 :EIG00066: 1.9211028 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250627 0.282279 2.00000000 :BAN00027: 27 0.262758 0.308733 2.00000000 :BAN00028: 28 0.294050 0.340993 2.00000000 :BAN00029: 29 0.313814 0.373654 2.00000000 :BAN00030: 30 0.348687 0.413880 2.00000000 :BAN00031: 31 0.353077 0.462319 2.00000000 :BAN00032: 32 0.395802 0.470822 2.00000000 :BAN00033: 33 0.402417 0.484688 1.96516565 :BAN00034: 34 0.427275 0.515364 1.74959572 :BAN00035: 35 0.441217 0.567509 0.27597081 :BAN00036: 36 0.465252 0.632167 0.00926781 :BAN00037: 37 0.528592 0.673214 0.00000000 :BAN00038: 38 0.533513 0.737109 0.00000000 :BAN00039: 39 0.675636 0.800605 0.00000000 :BAN00040: 40 0.728313 0.839382 0.00000000 :BAN00041: 41 0.789352 0.889711 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97358 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56654 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2243 0.0310 2.1343 4.3333 0.0000 1.2493 1.2977 1.1668 2.5104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3791 0.0785 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2179 0.3981 0.2523 6.1458 0.3928 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.952578 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511810.0175 0.0105 0.4922 1.0196 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4405 9.9529 -2.0539 0.0003 -2.1670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2792 1.4995 0.2530 0.0646 0.3717 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.649261 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9187 0.2926 0.0100 1.9738 3.9449 0.0000 0.0529 0.0621 0.0428 0.1347 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4706 5.8187 -1.0812 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2645 0.2849 0.3345 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.769077 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.737329268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319219716 Ry :2S 001: 2S -59.245400477 Ry :2PP001: 2P* -50.947415995 Ry :2P 001: 2P -50.030010086 Ry :3S 001: 3S -5.914570051 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.563 0.000 0.000 267.563 :1S 002: 1S -860.156959631 Ry :2S 002: 2S -108.289653235 Ry :2PP002: 2P* -96.646162610 Ry :2P 002: 2P -93.958884234 Ry :3S 002: 3S -13.047723160 Ry :3PP002: 3P* -9.136732615 Ry :3P 002: 3P -8.767720149 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255284952 Ry :2S 003: 2S -29.453772789 Ry :2PP003: 2P* -23.783011756 Ry :2P 003: 2P -23.511942588 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014120 0.000000 14883.072896 14889.087016 :RTO002: 2 39.350188 0.000000 34991.527589 35030.877777 :RTO003: 3 61.086792 0.000000 6037.130099 6098.216891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0741338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1320766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2787723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009173 :DIS : CHARGE DISTANCE ( 0.0024660 for atom 1 spin 1) 0.0014530 :BIG check (qbig,qrms,qtot) 0.822D-03 0.118D-02 0.145D-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 10.01558 DISTAN 0.0002084 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0006691 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.9952 Expected 0.0950 Next 0.0960 All 1.0033 :INFO : Bounds 0.368D-01 0.200D+00 0.104D+01 0.368D-01 :DIRM : MEMORY 8/8 RESCALE 5.251 RED 0.995 PRED 0.095 NEXT 0.096 :INFO : DMIXM and Projections 0.368D-01 0.960D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.196D-03 ANGLE= 78.4 DEGREES :DIRB : |BROYD|= 0.428D-03 |PRATT|= 0.114D-02 ANGLE= 65.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817203 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288761 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.695 0.000 0.000 -87.695 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.695 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.695000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45063E+00 :EFG001: EFG = 1.93675 *10**21 V / m**2 V20 TOT/SRF= 1.67727 -0.02543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96837 0.00000 0.00000 -0.96837 0.00000 0.00000 0.00000 -0.96837 0.00000 0.00000 -0.96837 0.00000 0.00000 0.00000 1.93675 0.00000 0.00000 1.93675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66550 *10**21 V / m**2 V20 TOT/SRF= 2.30839 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33275 0.00000 0.00000 -1.33275 0.00000 0.00000 0.00000 -1.33275 0.00000 0.00000 -1.33275 0.00000 0.00000 0.00000 2.66550 0.00000 0.00000 2.66550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37926E+00 :EFG003: EFG = -0.80665 *10**21 V / m**2 V20 TOT/SRF= -0.69858 -0.03980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40332 0.00000 0.00000 0.40332 0.00000 0.00000 0.00000 0.40332 0.00000 0.00000 0.40332 0.00000 0.00000 0.00000 -0.80665 0.00000 0.00000 -0.80665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 355.200 0.000 0.000 -355.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913446E-02 :DEN : DENSITY INTEGRALS = -6541.684689 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08422 -0.08422 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74661 -0.08422 -0.66239 v5,v5c,v5x -0.74661 -0.08422 -0.66239 :VZERY:v0,v0c,v0x -1.76208 -0.99548 -0.76660 v5,v5c,v5x -1.76208 -0.99548 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4258393 -3.4258393 -3.4193490 -3.4193490 -3.4192726 :EIG00006: -3.4178357 -2.4776960 -2.0548496 -2.0548496 -2.0547297 :EIG00011: -2.0547297 -2.0546737 -2.0538086 -2.0533848 -2.0533474 :EIG00016: -2.0525415 -2.0522818 -1.0819719 -1.0819719 -1.0808667 :EIG00021: -0.3963196 -0.2536535 0.0990192 0.2379084 0.2506303 :EIG00026: 0.2506303 0.3000993 0.3409952 0.3409952 0.4094619 :EIG00031: 0.4162679 0.4622030 0.4813841 0.4813841 0.5096604 :EIG00036: 0.6167134 0.6656513 0.6656513 0.7163319 0.7706118 :EIG00041: 0.8429720 0.8545062 0.8594291 0.8880563 0.8880563 :EIG00046: 0.9088146 1.1134427 1.1963559 1.1963559 1.2130248 :EIG00051: 1.2538850 1.2538850 1.4578741 1.4731841 1.4738320 :EIG00056: 1.4738320 1.4876399 1.5585394 1.6444016 1.6872578 :EIG00061: 1.8239973 1.8337920 1.8986000 1.8986000 1.9211039 :EIG00066: 1.9211039 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250630 0.282280 2.00000000 :BAN00027: 27 0.262761 0.308739 2.00000000 :BAN00028: 28 0.294052 0.340995 2.00000000 :BAN00029: 29 0.313817 0.373659 2.00000000 :BAN00030: 30 0.348691 0.413885 2.00000000 :BAN00031: 31 0.353081 0.462326 2.00000000 :BAN00032: 32 0.395807 0.470823 2.00000000 :BAN00033: 33 0.402423 0.484692 1.96516013 :BAN00034: 34 0.427279 0.515367 1.74959416 :BAN00035: 35 0.441223 0.567512 0.27596941 :BAN00036: 36 0.465254 0.632165 0.00927631 :BAN00037: 37 0.528598 0.673216 0.00000000 :BAN00038: 38 0.533519 0.737111 0.00000000 :BAN00039: 39 0.675637 0.800606 0.00000000 :BAN00040: 40 0.728311 0.839382 0.00000000 :BAN00041: 41 0.789351 0.889711 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97358 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56654 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2242 0.0310 2.1343 4.3333 0.0000 1.2493 1.2977 1.1668 2.5104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3791 0.0785 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2179 0.3981 0.2523 6.1457 0.3928 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.952510 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511810.0175 0.0105 0.4922 1.0196 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4405 9.9529 -2.0539 0.0003 -2.1670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2792 1.4995 0.2530 0.0646 0.3718 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.648931 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278784 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9187 0.2926 0.0100 1.9738 3.9449 0.0000 0.0529 0.0621 0.0428 0.1347 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4706 5.8187 -1.0812 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2645 0.2849 0.3345 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.769042 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.737141160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319173631 Ry :2S 001: 2S -59.245370782 Ry :2PP001: 2P* -50.947384079 Ry :2P 001: 2P -50.029978370 Ry :3S 001: 3S -5.914561450 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.552 0.000 0.000 267.552 :1S 002: 1S -860.156958798 Ry :2S 002: 2S -108.289652786 Ry :2PP002: 2P* -96.646162120 Ry :2P 002: 2P -93.958883751 Ry :3S 002: 3S -13.047722784 Ry :3PP002: 3P* -9.136732250 Ry :3P 002: 3P -8.767719787 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255280656 Ry :2S 003: 2S -29.453770710 Ry :2PP003: 2P* -23.783009435 Ry :2P 003: 2P -23.511940281 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014133 0.000000 14883.072170 14889.086303 :RTO002: 2 39.350220 0.000000 34991.527343 35030.877563 :RTO003: 3 61.086798 0.000000 6037.130080 6098.216879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0741904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1320296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895243 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2787842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817203 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288761 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009077 :DIS : CHARGE DISTANCE ( 0.0024131 for atom 1 spin 1) 0.0014250 :BIG check (qbig,qrms,qtot) 0.804D-03 0.116D-02 0.142D-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 10.01556 DISTAN 0.0002065 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0006547 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.9846 Expected 0.0960 Next 0.0955 All 0.9788 :INFO : Bounds 0.376D-01 0.200D+00 0.105D+01 0.376D-01 :DIRM : MEMORY 8/8 RESCALE 5.350 RED 0.985 PRED 0.096 NEXT 0.095 :INFO : DMIXM and Projections 0.376D-01 0.955D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.202D-03 ANGLE= 92.9 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.114D-02 ANGLE= 107.3 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902445 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800304 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.648 0.000 0.000 -87.648 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.648 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.648000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45064E+00 :EFG001: EFG = 1.93872 *10**21 V / m**2 V20 TOT/SRF= 1.67898 -0.02542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96936 0.00000 0.00000 -0.96936 0.00000 0.00000 0.00000 -0.96936 0.00000 0.00000 -0.96936 0.00000 0.00000 0.00000 1.93872 0.00000 0.00000 1.93872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66603 *10**21 V / m**2 V20 TOT/SRF= 2.30885 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33301 0.00000 0.00000 -1.33301 0.00000 0.00000 0.00000 -1.33301 0.00000 0.00000 -1.33301 0.00000 0.00000 0.00000 2.66603 0.00000 0.00000 2.66603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37925E+00 :EFG003: EFG = -0.80753 *10**21 V / m**2 V20 TOT/SRF= -0.69934 -0.03981 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40376 0.00000 0.00000 0.40376 0.00000 0.00000 0.00000 0.40376 0.00000 0.00000 0.40376 0.00000 0.00000 0.00000 -0.80753 0.00000 0.00000 -0.80753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 354.778 0.000 0.000 -354.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154507E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154507E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327953E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327953E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5914286E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5914286E-02 :DEN : DENSITY INTEGRALS = -6541.682708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08424 -0.08424 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74662 -0.08424 -0.66239 v5,v5c,v5x -0.74662 -0.08424 -0.66239 :VZERY:v0,v0c,v0x -1.76207 -0.99547 -0.76660 v5,v5c,v5x -1.76207 -0.99547 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4258428 -3.4258428 -3.4193526 -3.4193526 -3.4192896 :EIG00006: -3.4178527 -2.4777061 -2.0548457 -2.0548457 -2.0547258 :EIG00011: -2.0547258 -2.0546698 -2.0538046 -2.0533811 -2.0533436 :EIG00016: -2.0525379 -2.0522783 -1.0819818 -1.0819818 -1.0808768 :EIG00021: -0.3963157 -0.2536502 0.0990205 0.2379135 0.2506302 :EIG00026: 0.2506302 0.3001052 0.3409966 0.3409966 0.4094552 :EIG00031: 0.4162613 0.4622058 0.4813816 0.4813816 0.5096617 :EIG00036: 0.6167082 0.6656455 0.6656455 0.7163310 0.7706128 :EIG00041: 0.8429622 0.8545057 0.8594219 0.8880503 0.8880503 :EIG00046: 0.9088159 1.1134410 1.1963592 1.1963592 1.2130237 :EIG00051: 1.2538867 1.2538867 1.4578749 1.4731845 1.4738292 :EIG00056: 1.4738292 1.4876395 1.5585389 1.6444038 1.6872541 :EIG00061: 1.8239953 1.8337910 1.8986012 1.8986012 1.9211015 :EIG00066: 1.9211015 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250630 0.282281 2.00000000 :BAN00027: 27 0.262765 0.308744 2.00000000 :BAN00028: 28 0.294054 0.340997 2.00000000 :BAN00029: 29 0.313819 0.373661 2.00000000 :BAN00030: 30 0.348693 0.413879 2.00000000 :BAN00031: 31 0.353081 0.462329 2.00000000 :BAN00032: 32 0.395806 0.470822 2.00000000 :BAN00033: 33 0.402421 0.484689 1.96515667 :BAN00034: 34 0.427274 0.515362 1.74960835 :BAN00035: 35 0.441219 0.567509 0.27596993 :BAN00036: 36 0.465254 0.632159 0.00926505 :BAN00037: 37 0.528594 0.673210 0.00000000 :BAN00038: 38 0.533516 0.737112 0.00000000 :BAN00039: 39 0.675637 0.800600 0.00000000 :BAN00040: 40 0.728307 0.839380 0.00000000 :BAN00041: 41 0.789349 0.889705 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97358 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56654 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4675 6.2242 0.0310 2.1343 4.3333 0.0000 1.2493 1.2977 1.1668 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3791 0.0785 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2179 0.3981 0.2523 6.1457 0.3928 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.948286 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.511810.0175 0.0105 0.4922 1.0196 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4406 9.9529 -2.0539 0.0003 -2.1670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2792 1.4995 0.2530 0.0646 0.3718 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.649106 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9187 0.2926 0.0100 1.9738 3.9449 0.0000 0.0529 0.0622 0.0428 0.1347 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4706 5.8187 -1.0812 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2645 0.2850 0.3345 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.769140 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.737219666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.319311992 Ry :2S 001: 2S -59.245452087 Ry :2PP001: 2P* -50.947473066 Ry :2P 001: 2P -50.030066667 Ry :3S 001: 3S -5.914570984 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.280 0.000 0.000 267.280 :1S 002: 1S -860.156952847 Ry :2S 002: 2S -108.289646358 Ry :2PP002: 2P* -96.646155693 Ry :2P 002: 2P -93.958877323 Ry :3S 002: 3S -13.047718793 Ry :3PP002: 3P* -9.136728305 Ry :3P 002: 3P -8.767715905 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255293179 Ry :2S 003: 2S -29.453782070 Ry :2PP003: 2P* -23.783020928 Ry :2P 003: 2P -23.511951766 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.014005 0.000000 14883.074190 14889.088195 :RTO002: 2 39.350198 0.000000 34991.527609 35030.877808 :RTO003: 3 61.086866 0.000000 6037.130078 6098.216944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0741725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1320388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895170 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2787982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902445 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008960 :DIS : CHARGE DISTANCE ( 0.0024846 for atom 1 spin 1) 0.0014522 :BIG check (qbig,qrms,qtot) 0.828D-03 0.119D-02 0.145D-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 10.01559 DISTAN 0.0002055 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0006776 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.538D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 1.0152 Expected 0.0955 Next 0.2583 All 1.0338 :INFO : Bounds 0.363D-01 0.200D+00 0.387D+00 0.363D-01 :DIRM : MEMORY 8/8 RESCALE 5.384 RED 1.015 PRED 0.095 NEXT 0.258 :INFO : DMIXM and Projections 0.363D-01 0.258D+00 :DIRP : |BROYD|= 0.324D-02 |PRATT|= 0.196D-03 ANGLE= 46.8 DEGREES :DIRB : |BROYD|= 0.182D-01 |PRATT|= 0.114D-02 ANGLE= 57.0 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901787 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.498 0.000 0.000 -87.498 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.498 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.498000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.95425 *10**21 V / m**2 V20 TOT/SRF= 1.69243 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97712 0.00000 0.00000 -0.97712 0.00000 0.00000 0.00000 -0.97712 0.00000 0.00000 -0.97712 0.00000 0.00000 0.00000 1.95425 0.00000 0.00000 1.95425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64994 *10**21 V / m**2 V20 TOT/SRF= 2.29491 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32497 0.00000 0.00000 -1.32497 0.00000 0.00000 0.00000 -1.32497 0.00000 0.00000 -1.32497 0.00000 0.00000 0.00000 2.64994 0.00000 0.00000 2.64994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37907E+00 :EFG003: EFG = -0.81682 *10**21 V / m**2 V20 TOT/SRF= -0.70739 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40841 0.00000 0.00000 0.40841 0.00000 0.00000 0.00000 0.40841 0.00000 0.00000 0.40841 0.00000 0.00000 0.00000 -0.81682 0.00000 0.00000 -0.81682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.708 0.000 0.000 -351.708 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919902E-02 :DEN : DENSITY INTEGRALS = -6541.721957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74688 -0.08459 -0.66229 v5,v5c,v5x -0.74688 -0.08459 -0.66229 :VZERY:v0,v0c,v0x -1.76207 -0.99549 -0.76658 v5,v5c,v5x -1.76207 -0.99549 -0.76658 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253852 -3.4253852 -3.4188927 -3.4188927 -3.4187721 :EIG00006: -3.4173345 -2.4778715 -2.0548867 -2.0548867 -2.0547667 :EIG00011: -2.0547667 -2.0547114 -2.0538460 -2.0534208 -2.0533834 :EIG00016: -2.0525763 -2.0523166 -1.0821786 -1.0821786 -1.0809847 :EIG00021: -0.3962872 -0.2536190 0.0990293 0.2381309 0.2508579 :EIG00026: 0.2508579 0.3004392 0.3411729 0.3411729 0.4097240 :EIG00031: 0.4166108 0.4626015 0.4816622 0.4816622 0.5100631 :EIG00036: 0.6165273 0.6657586 0.6657586 0.7163427 0.7706627 :EIG00041: 0.8427579 0.8546887 0.8593150 0.8879645 0.8879645 :EIG00046: 0.9089536 1.1133980 1.1963924 1.1963924 1.2130033 :EIG00051: 1.2538898 1.2538898 1.4579127 1.4732049 1.4738646 :EIG00056: 1.4738646 1.4876818 1.5586598 1.6443839 1.6870940 :EIG00061: 1.8240591 1.8338654 1.8985610 1.8985610 1.9211557 :EIG00066: 1.9211557 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250858 0.282346 2.00000000 :BAN00027: 27 0.262951 0.309077 2.00000000 :BAN00028: 28 0.294185 0.341173 2.00000000 :BAN00029: 29 0.313989 0.374013 2.00000000 :BAN00030: 30 0.348996 0.414222 2.00000000 :BAN00031: 31 0.353389 0.462725 2.00000000 :BAN00032: 32 0.396091 0.470874 2.00000000 :BAN00033: 33 0.402787 0.484983 1.96478876 :BAN00034: 34 0.427579 0.515547 1.74936139 :BAN00035: 35 0.441613 0.567715 0.27600892 :BAN00036: 36 0.465355 0.632024 0.00984093 :BAN00037: 37 0.528947 0.673326 0.00000000 :BAN00038: 38 0.533871 0.737205 0.00000000 :BAN00039: 39 0.675673 0.800675 0.00000000 :BAN00040: 40 0.728177 0.839341 0.00000000 :BAN00041: 41 0.789282 0.889632 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4676 6.2212 0.0310 2.1343 4.3333 0.0000 1.2486 1.2971 1.1666 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3981 0.2525 6.1427 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.973837 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0176 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5002 0.2531 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.628819 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8187 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2857 0.3349 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770193 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727859742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9696351878 = 26.2727128511 sum_i Sigma_oo(i)*n(i)/2= 82.5396010755 *n/2= 82.5113503034 :EORB -0.667619866596 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317270751 Ry :2S 001: 2S -59.244117055 Ry :2PP001: 2P* -50.946044019 Ry :2P 001: 2P -50.028646031 Ry :3S 001: 3S -5.914074840 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.601 0.000 0.000 265.601 :1S 002: 1S -860.156966728 Ry :2S 002: 2S -108.289677540 Ry :2PP002: 2P* -96.646184190 Ry :2P 002: 2P -93.958906195 Ry :3S 002: 3S -13.047761107 Ry :3PP002: 3P* -9.136770171 Ry :3P 002: 3P -8.767757686 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255310400 Ry :2S 003: 2S -29.453875489 Ry :2PP003: 2P* -23.783105897 Ry :2P 003: 2P -23.512037262 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013827 0.000000 14883.048287 14889.062114 :RTO002: 2 39.352195 0.000000 34991.521793 35030.873988 :RTO003: 3 61.080810 0.000000 6037.129424 6098.210234 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797722 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901787 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002140 :DIS : CHARGE DISTANCE ( 0.0016564 for atom 1 spin 1) 0.0007533 :BIG check (qbig,qrms,qtot) 0.552D-03 0.746D-03 0.753D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01536 DISTAN 0.0001067 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004141 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.544D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.5670 Expected 0.2583 Next 0.3800 All 0.6085 :INFO : Bounds 0.597D-01 0.200D+00 0.263D+00 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 5.441 RED 0.567 PRED 0.258 NEXT 0.380 :INFO : DMIXM and Projections 0.597D-01 0.380D+00 :DIRP : |BROYD|= 0.386D-03 |PRATT|= 0.169D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.226D-02 |PRATT|= 0.114D-02 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901823 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799263 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.107 0.000 0.000 -86.107 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.107 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.107000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.95387 *10**21 V / m**2 V20 TOT/SRF= 1.69210 -0.02509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97694 0.00000 0.00000 -0.97694 0.00000 0.00000 0.00000 -0.97694 0.00000 0.00000 -0.97694 0.00000 0.00000 0.00000 1.95387 0.00000 0.00000 1.95387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.64755 *10**21 V / m**2 V20 TOT/SRF= 2.29285 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32378 0.00000 0.00000 -1.32378 0.00000 0.00000 0.00000 -1.32378 0.00000 0.00000 -1.32378 0.00000 0.00000 0.00000 2.64755 0.00000 0.00000 2.64755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81800 *10**21 V / m**2 V20 TOT/SRF= -0.70841 -0.04035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40900 0.00000 0.00000 0.40900 0.00000 0.00000 0.00000 0.40900 0.00000 0.00000 0.40900 0.00000 0.00000 0.00000 -0.81800 0.00000 0.00000 -0.81800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.859 0.000 0.000 -350.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150715E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920884E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920884E-02 :DEN : DENSITY INTEGRALS = -6541.719219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08461 -0.08461 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08461 -0.66229 v5,v5c,v5x -0.74690 -0.08461 -0.66229 :VZERY:v0,v0c,v0x -1.76207 -0.99549 -0.76658 v5,v5c,v5x -1.76207 -0.99549 -0.76658 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254029 -3.4254029 -3.4189107 -3.4189107 -3.4187918 :EIG00006: -3.4173543 -2.4778933 -2.0548688 -2.0548688 -2.0547488 :EIG00011: -2.0547488 -2.0546932 -2.0538278 -2.0534045 -2.0533671 :EIG00016: -2.0525602 -2.0523005 -1.0821995 -1.0821995 -1.0810064 :EIG00021: -0.3962782 -0.2536104 0.0990325 0.2381353 0.2508588 :EIG00026: 0.2508588 0.3004384 0.3411767 0.3411767 0.4097148 :EIG00031: 0.4166021 0.4625943 0.4816583 0.4816583 0.5100512 :EIG00036: 0.6165147 0.6657490 0.6657490 0.7163426 0.7706642 :EIG00041: 0.8427385 0.8546865 0.8592999 0.8879514 0.8879514 :EIG00046: 0.9089570 1.1133946 1.1963972 1.1963972 1.2130016 :EIG00051: 1.2538932 1.2538932 1.4579160 1.4732067 1.4738599 :EIG00056: 1.4738599 1.4876809 1.5586571 1.6443846 1.6870840 :EIG00061: 1.8240586 1.8338653 1.8985611 1.8985611 1.9211518 :EIG00066: 1.9211518 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250859 0.282346 2.00000000 :BAN00027: 27 0.262956 0.309076 2.00000000 :BAN00028: 28 0.294186 0.341177 2.00000000 :BAN00029: 29 0.313991 0.374009 2.00000000 :BAN00030: 30 0.348996 0.414213 2.00000000 :BAN00031: 31 0.353390 0.462718 2.00000000 :BAN00032: 32 0.396085 0.470871 2.00000000 :BAN00033: 33 0.402781 0.484978 1.96478631 :BAN00034: 34 0.427570 0.515540 1.74936904 :BAN00035: 35 0.441604 0.567708 0.27602657 :BAN00036: 36 0.465354 0.632011 0.00981807 :BAN00037: 37 0.528936 0.673316 0.00000000 :BAN00038: 38 0.533860 0.737204 0.00000000 :BAN00039: 39 0.675674 0.800665 0.00000000 :BAN00040: 40 0.728165 0.839334 0.00000000 :BAN00041: 41 0.789274 0.889618 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2212 0.0310 2.1344 4.3332 0.0000 1.2491 1.2968 1.1697 2.5055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2526 6.1428 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.098002 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5003 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.640562 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279770 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8187 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769698 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727313933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164849947 = 26.2657227116 sum_i Sigma_oo(i)*n(i)/2= 82.4957109441 *n/2= 82.5300832927 :EORB -0.678186500434 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317486923 Ry :2S 001: 2S -59.244249983 Ry :2PP001: 2P* -50.946188265 Ry :2P 001: 2P -50.028789259 Ry :3S 001: 3S -5.914096106 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.101 0.000 0.000 265.101 :1S 002: 1S -860.156940467 Ry :2S 002: 2S -108.289651143 Ry :2PP002: 2P* -96.646157640 Ry :2P 002: 2P -93.958879663 Ry :3S 002: 3S -13.047742858 Ry :3PP002: 3P* -9.136752112 Ry :3P 002: 3P -8.767739843 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255348165 Ry :2S 003: 2S -29.453905820 Ry :2PP003: 2P* -23.783137070 Ry :2P 003: 2P -23.512068383 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012247 0.000000 14883.051643 14889.063890 :RTO002: 2 39.353161 0.000000 34991.522199 35030.875360 :RTO003: 3 61.080450 0.000000 6037.129476 6098.209926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901823 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002097 :DIS : CHARGE DISTANCE ( 0.0012452 for atom 1 spin 1) 0.0005922 :BIG check (qbig,qrms,qtot) 0.415D-03 0.564D-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 10.01545 DISTAN 0.0001038 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0003205 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.546D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.8790 Expected 0.3800 Next 0.2575 All 0.7789 :INFO : Bounds 0.767D-01 0.200D+00 0.388D+00 0.767D-01 :DIRM : MEMORY 8/8 RESCALE 5.460 RED 0.879 PRED 0.380 NEXT 0.257 :INFO : DMIXM and Projections 0.767D-01 0.257D+00 :DIRP : |BROYD|= 0.747D-03 |PRATT|= 0.212D-03 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.363D-02 |PRATT|= 0.114D-02 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901686 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.998107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.758 0.000 0.000 -85.758 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.758 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.758000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 1.95371 *10**21 V / m**2 V20 TOT/SRF= 1.69196 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97685 0.00000 0.00000 -0.97685 0.00000 0.00000 0.00000 -0.97685 0.00000 0.00000 -0.97685 0.00000 0.00000 0.00000 1.95371 0.00000 0.00000 1.95371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.65029 *10**21 V / m**2 V20 TOT/SRF= 2.29522 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32514 0.00000 0.00000 -1.32514 0.00000 0.00000 0.00000 -1.32514 0.00000 0.00000 -1.32514 0.00000 0.00000 0.00000 2.65029 0.00000 0.00000 2.65029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81730 *10**21 V / m**2 V20 TOT/SRF= -0.70780 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40865 0.00000 0.00000 0.40865 0.00000 0.00000 0.00000 0.40865 0.00000 0.00000 0.40865 0.00000 0.00000 0.00000 -0.81730 0.00000 0.00000 -0.81730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.939 0.000 0.000 -349.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920313E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920313E-02 :DEN : DENSITY INTEGRALS = -6541.713060 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74689 -0.08459 -0.66230 v5,v5c,v5x -0.74689 -0.08459 -0.66230 :VZERY:v0,v0c,v0x -1.76207 -0.99548 -0.76659 v5,v5c,v5x -1.76207 -0.99548 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254252 -3.4254252 -3.4189333 -3.4189333 -3.4188333 :EIG00006: -3.4173958 -2.4779108 -2.0548678 -2.0548678 -2.0547478 :EIG00011: -2.0547478 -2.0546922 -2.0538268 -2.0534034 -2.0533659 :EIG00016: -2.0525597 -2.0523000 -1.0822098 -1.0822098 -1.0810326 :EIG00021: -0.3962754 -0.2536086 0.0990336 0.2381315 0.2508510 :EIG00026: 0.2508510 0.3004333 0.3411719 0.3411719 0.4096990 :EIG00031: 0.4165840 0.4625832 0.4816438 0.4816438 0.5100384 :EIG00036: 0.6165207 0.6657383 0.6657383 0.7163373 0.7706624 :EIG00041: 0.8427349 0.8546741 0.8592876 0.8879404 0.8879404 :EIG00046: 0.9089560 1.1133966 1.1963979 1.1963979 1.2130006 :EIG00051: 1.2538962 1.2538962 1.4579122 1.4732053 1.4738546 :EIG00056: 1.4738546 1.4876753 1.5586484 1.6443941 1.6870892 :EIG00061: 1.8240490 1.8338534 1.8985646 1.8985646 1.9211413 :EIG00066: 1.9211413 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250851 0.282346 2.00000000 :BAN00027: 27 0.262952 0.309070 2.00000000 :BAN00028: 28 0.294183 0.341172 2.00000000 :BAN00029: 29 0.313987 0.373999 2.00000000 :BAN00030: 30 0.348986 0.414195 2.00000000 :BAN00031: 31 0.353377 0.462707 2.00000000 :BAN00032: 32 0.396073 0.470867 2.00000000 :BAN00033: 33 0.402766 0.484963 1.96479959 :BAN00034: 34 0.427554 0.515528 1.74939694 :BAN00035: 35 0.441584 0.567698 0.27601840 :BAN00036: 36 0.465349 0.632014 0.00979007 :BAN00037: 37 0.528919 0.673304 0.00000000 :BAN00038: 38 0.533842 0.737200 0.00000000 :BAN00039: 39 0.675672 0.800649 0.00000000 :BAN00040: 40 0.728167 0.839335 0.00000000 :BAN00041: 41 0.789276 0.889607 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97382 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2213 0.0310 2.1344 4.3332 0.0000 1.2492 1.2968 1.1697 2.5056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2526 6.1429 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.091660 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5002 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641437 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279755 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769715 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727954695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164849947 = 26.2657227116 sum_i Sigma_oo(i)*n(i)/2= 82.4957109441 *n/2= 82.5300832927 :EORB -0.678186500434 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317842262 Ry :2S 001: 2S -59.244453355 Ry :2PP001: 2P* -50.946411732 Ry :2P 001: 2P -50.029010930 Ry :3S 001: 3S -5.914127755 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.558 0.000 0.000 264.558 :1S 002: 1S -860.156946600 Ry :2S 002: 2S -108.289651616 Ry :2PP002: 2P* -96.646158898 Ry :2P 002: 2P -93.958880811 Ry :3S 002: 3S -13.047741732 Ry :3PP002: 3P* -9.136751098 Ry :3P 002: 3P -8.767738873 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255412792 Ry :2S 003: 2S -29.453950064 Ry :2PP003: 2P* -23.783183671 Ry :2P 003: 2P -23.512114837 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012058 0.000000 14883.057207 14889.069266 :RTO002: 2 39.353210 0.000000 34991.523532 35030.876742 :RTO003: 3 61.080677 0.000000 6037.129648 6098.210324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903048 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901686 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001797 :DIS : CHARGE DISTANCE ( 0.0007702 for atom 1 spin 1) 0.0003915 :BIG check (qbig,qrms,qtot) 0.257D-03 0.353D-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 10.01546 DISTAN 0.0000875 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002157 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.7627 Expected 0.2575 Next 0.3117 All 0.6796 :INFO : Bounds 0.113D+00 0.200D+00 0.321D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 5.410 RED 0.763 PRED 0.257 NEXT 0.312 :INFO : DMIXM and Projections 0.113D+00 0.312D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.260D-03 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.600D-02 |PRATT|= 0.114D-02 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.998139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.381 0.000 0.000 -85.381 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.381 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.381000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 1.96349 *10**21 V / m**2 V20 TOT/SRF= 1.70043 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98175 0.00000 0.00000 -0.98175 0.00000 0.00000 0.00000 -0.98175 0.00000 0.00000 -0.98175 0.00000 0.00000 0.00000 1.96349 0.00000 0.00000 1.96349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.65149 *10**21 V / m**2 V20 TOT/SRF= 2.29626 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32575 0.00000 0.00000 -1.32575 0.00000 0.00000 0.00000 -1.32575 0.00000 0.00000 -1.32575 0.00000 0.00000 0.00000 2.65149 0.00000 0.00000 2.65149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81434 *10**21 V / m**2 V20 TOT/SRF= -0.70524 -0.04015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 -0.81434 0.00000 0.00000 -0.81434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.101 0.000 0.000 -349.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919328E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919328E-02 :DEN : DENSITY INTEGRALS = -6541.705352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08457 -0.08457 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74690 -0.08457 -0.66233 v5,v5c,v5x -0.74690 -0.08457 -0.66233 :VZERY:v0,v0c,v0x -1.76207 -0.99547 -0.76660 v5,v5c,v5x -1.76207 -0.99547 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254299 -3.4254299 -3.4189384 -3.4189384 -3.4189061 :EIG00006: -3.4174688 -2.4779576 -2.0548428 -2.0548428 -2.0547228 :EIG00011: -2.0547228 -2.0546669 -2.0538014 -2.0533799 -2.0533425 :EIG00016: -2.0525370 -2.0522773 -1.0822456 -1.0822456 -1.0810902 :EIG00021: -0.3962645 -0.2535990 0.0990423 0.2381460 0.2508455 :EIG00026: 0.2508455 0.3004555 0.3411714 0.3411714 0.4096749 :EIG00031: 0.4165557 0.4625986 0.4816280 0.4816280 0.5100528 :EIG00036: 0.6165170 0.6657255 0.6657255 0.7163289 0.7706718 :EIG00041: 0.8427142 0.8546663 0.8592578 0.8879129 0.8879129 :EIG00046: 0.9089559 1.1133912 1.1964079 1.1964079 1.2130053 :EIG00051: 1.2539041 1.2539041 1.4579048 1.4732046 1.4738481 :EIG00056: 1.4738481 1.4876698 1.5586417 1.6444105 1.6870842 :EIG00061: 1.8240338 1.8338363 1.8985710 1.8985710 1.9211218 :EIG00066: 1.9211218 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250846 0.282356 2.00000000 :BAN00027: 27 0.262964 0.309089 2.00000000 :BAN00028: 28 0.294190 0.341171 2.00000000 :BAN00029: 29 0.313995 0.374005 2.00000000 :BAN00030: 30 0.348987 0.414168 2.00000000 :BAN00031: 31 0.353365 0.462722 2.00000000 :BAN00032: 32 0.396069 0.470869 2.00000000 :BAN00033: 33 0.402756 0.484948 1.96480685 :BAN00034: 34 0.427536 0.515514 1.74946321 :BAN00035: 35 0.441562 0.567691 0.27599242 :BAN00036: 36 0.465354 0.632006 0.00973753 :BAN00037: 37 0.528908 0.673289 0.00000000 :BAN00038: 38 0.533833 0.737206 0.00000000 :BAN00039: 39 0.675678 0.800620 0.00000000 :BAN00040: 40 0.728161 0.839335 0.00000000 :BAN00041: 41 0.789274 0.889580 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2214 0.0310 2.1344 4.3332 0.0000 1.2493 1.2966 1.1696 2.5059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3981 0.2526 6.1430 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.069988 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5002 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.642774 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769543 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728135221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164849947 = 26.2657227116 sum_i Sigma_oo(i)*n(i)/2= 82.4957109441 *n/2= 82.5300832927 :EORB -0.678186500434 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318396542 Ry :2S 001: 2S -59.244761537 Ry :2PP001: 2P* -50.946752447 Ry :2P 001: 2P -50.029348739 Ry :3S 001: 3S -5.914159568 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.154 0.000 0.000 264.154 :1S 002: 1S -860.156914789 Ry :2S 002: 2S -108.289616061 Ry :2PP002: 2P* -96.646123670 Ry :2P 002: 2P -93.958845533 Ry :3S 002: 3S -13.047715796 Ry :3PP002: 3P* -9.136725524 Ry :3P 002: 3P -8.767713622 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255537616 Ry :2S 003: 2S -29.454042725 Ry :2PP003: 2P* -23.783280033 Ry :2P 003: 2P -23.512210963 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011715 0.000000 14883.066334 14889.078048 :RTO002: 2 39.353125 0.000000 34991.525364 35030.878489 :RTO003: 3 61.081204 0.000000 6037.129910 6098.211114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0774770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901669 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001219 :DIS : CHARGE DISTANCE ( 0.0001219 for atom 3 spin 1) 0.0000839 :BIG check (qbig,qrms,qtot) 0.406D-04 0.629D-04 0.839D-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 10.01556 DISTAN 0.0000651 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000835 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.5929 Expected 0.3117 Next 0.4740 All 0.4101 :INFO : Bounds 0.226D+00 0.200D+00 0.211D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.042 RED 0.593 PRED 0.312 NEXT 0.474 :INFO : DMIXM and Projections 0.200D+00 0.474D+00 :DIRP : |BROYD|= 0.716D-03 |PRATT|= 0.320D-03 ANGLE= 26.7 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.826D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.998165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.947 0.000 0.000 -84.947 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.947 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.947000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97370 *10**21 V / m**2 V20 TOT/SRF= 1.70927 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98685 0.00000 0.00000 -0.98685 0.00000 0.00000 0.00000 -0.98685 0.00000 0.00000 -0.98685 0.00000 0.00000 0.00000 1.97370 0.00000 0.00000 1.97370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64599 *10**21 V / m**2 V20 TOT/SRF= 2.29149 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32299 0.00000 0.00000 -1.32299 0.00000 0.00000 0.00000 -1.32299 0.00000 0.00000 -1.32299 0.00000 0.00000 0.00000 2.64599 0.00000 0.00000 2.64599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37903E+00 :EFG003: EFG = -0.81199 *10**21 V / m**2 V20 TOT/SRF= -0.70320 -0.04015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40600 0.00000 0.00000 0.40600 0.00000 0.00000 0.00000 0.40600 0.00000 0.00000 0.40600 0.00000 0.00000 0.00000 -0.81199 0.00000 0.00000 -0.81199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.710 0.000 0.000 -350.710 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920117E-02 :DEN : DENSITY INTEGRALS = -6541.706205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08458 -0.08458 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74690 -0.08458 -0.66232 v5,v5c,v5x -0.74690 -0.08458 -0.66232 :VZERY:v0,v0c,v0x -1.76208 -0.99548 -0.76660 v5,v5c,v5x -1.76208 -0.99548 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254081 -3.4254081 -3.4189304 -3.4189165 -3.4189165 :EIG00006: -3.4174932 -2.4779850 -2.0548191 -2.0548191 -2.0546991 :EIG00011: -2.0546991 -2.0546423 -2.0537768 -2.0533584 -2.0533210 :EIG00016: -2.0525152 -2.0522555 -1.0822724 -1.0822724 -1.0811126 :EIG00021: -0.3962583 -0.2535925 0.0990510 0.2381596 0.2508451 :EIG00026: 0.2508451 0.3004770 0.3411728 0.3411728 0.4096688 :EIG00031: 0.4165447 0.4626223 0.4816265 0.4816265 0.5100796 :EIG00036: 0.6165086 0.6657307 0.6657307 0.7163280 0.7706869 :EIG00041: 0.8426981 0.8546738 0.8592477 0.8878987 0.8878987 :EIG00046: 0.9089515 1.1133793 1.1964166 1.1964166 1.2130175 :EIG00051: 1.2539058 1.2539058 1.4578974 1.4732075 1.4738520 :EIG00056: 1.4738520 1.4876719 1.5586455 1.6444133 1.6870730 :EIG00061: 1.8240311 1.8338320 1.8985710 1.8985710 1.9211140 :EIG00066: 1.9211140 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250845 0.282366 2.00000000 :BAN00027: 27 0.262976 0.309109 2.00000000 :BAN00028: 28 0.294198 0.341173 2.00000000 :BAN00029: 29 0.314004 0.374019 2.00000000 :BAN00030: 30 0.348994 0.414158 2.00000000 :BAN00031: 31 0.353363 0.462746 2.00000000 :BAN00032: 32 0.396078 0.470877 2.00000000 :BAN00033: 33 0.402758 0.484947 1.96481248 :BAN00034: 34 0.427535 0.515518 1.74949900 :BAN00035: 35 0.441560 0.567697 0.27598242 :BAN00036: 36 0.465368 0.631996 0.00970609 :BAN00037: 37 0.528917 0.673293 0.00000000 :BAN00038: 38 0.533841 0.737218 0.00000000 :BAN00039: 39 0.675689 0.800615 0.00000000 :BAN00040: 40 0.728152 0.839334 0.00000000 :BAN00041: 41 0.789272 0.889569 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2214 0.0310 2.1344 4.3332 0.0000 1.2494 1.2965 1.1695 2.5061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3981 0.2526 6.1430 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.055606 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691267 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5002 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.643677 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279824 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769206 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727651120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164849947 = 26.2657227116 sum_i Sigma_oo(i)*n(i)/2= 82.4957109441 *n/2= 82.5300832927 :EORB -0.678186500434 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318404507 Ry :2S 001: 2S -59.244762986 Ry :2PP001: 2P* -50.946754808 Ry :2P 001: 2P -50.029351021 Ry :3S 001: 3S -5.914152906 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.202 0.000 0.000 265.202 :1S 002: 1S -860.156885657 Ry :2S 002: 2S -108.289589433 Ry :2PP002: 2P* -96.646096708 Ry :2P 002: 2P -93.958818612 Ry :3S 002: 3S -13.047691852 Ry :3PP002: 3P* -9.136701672 Ry :3P 002: 3P -8.767689838 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255599811 Ry :2S 003: 2S -29.454091613 Ry :2PP003: 2P* -23.783330360 Ry :2P 003: 2P -23.512261191 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011729 0.000000 14883.067491 14889.079220 :RTO002: 2 39.352781 0.000000 34991.526047 35030.878828 :RTO003: 3 61.081473 0.000000 6037.130040 6098.211513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0774996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902344 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000462 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0000710 for atom 3 spin 1) 0.0000440 :BIG check (qbig,qrms,qtot) 0.237D-04 0.330D-04 0.440D-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 10.01572 DISTAN 0.0000368 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000507 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.5862 Expected 0.4740 Next 0.4182 All 0.6013 :INFO : Bounds 0.333D+00 0.200D+00 0.239D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.749 RED 0.586 PRED 0.474 NEXT 0.418 :INFO : DMIXM and Projections 0.200D+00 0.418D+00 :DIRP : |BROYD|= 0.515D-03 |PRATT|= 0.170D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.493D-03 ANGLE= 19.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291531 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.998169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.508 0.000 0.000 -85.508 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.508 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.508000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97871 *10**21 V / m**2 V20 TOT/SRF= 1.71361 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98936 0.00000 0.00000 -0.98936 0.00000 0.00000 0.00000 -0.98936 0.00000 0.00000 -0.98936 0.00000 0.00000 0.00000 1.97871 0.00000 0.00000 1.97871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64080 *10**21 V / m**2 V20 TOT/SRF= 2.28700 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32040 0.00000 0.00000 -1.32040 0.00000 0.00000 0.00000 -1.32040 0.00000 0.00000 -1.32040 0.00000 0.00000 0.00000 2.64080 0.00000 0.00000 2.64080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81115 *10**21 V / m**2 V20 TOT/SRF= -0.70248 -0.04017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40558 0.00000 0.00000 0.40558 0.00000 0.00000 0.00000 0.40558 0.00000 0.00000 0.40558 0.00000 0.00000 0.00000 -0.81115 0.00000 0.00000 -0.81115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.001 0.000 0.000 -352.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5921965E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5921965E-02 :DEN : DENSITY INTEGRALS = -6541.706169 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08458 -0.08458 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08458 -0.66232 v5,v5c,v5x -0.74690 -0.08458 -0.66232 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76660 v5,v5c,v5x -1.76208 -0.99549 -0.76660 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253912 -3.4253912 -3.4189432 -3.4188994 -3.4188994 :EIG00006: -3.4175060 -2.4780075 -2.0548139 -2.0548139 -2.0546939 :EIG00011: -2.0546939 -2.0546364 -2.0537710 -2.0533544 -2.0533170 :EIG00016: -2.0525110 -2.0522513 -1.0822952 -1.0822952 -1.0811293 :EIG00021: -0.3962554 -0.2535896 0.0990554 0.2381671 0.2508460 :EIG00026: 0.2508460 0.3004913 0.3411740 0.3411740 0.4096674 :EIG00031: 0.4165404 0.4626384 0.4816269 0.4816269 0.5100992 :EIG00036: 0.6165042 0.6657357 0.6657357 0.7163274 0.7706962 :EIG00041: 0.8426838 0.8546792 0.8592408 0.8878873 0.8878873 :EIG00046: 0.9089491 1.1133710 1.1964213 1.1964213 1.2130263 :EIG00051: 1.2539054 1.2539054 1.4578902 1.4732107 1.4738561 :EIG00056: 1.4738561 1.4876730 1.5586486 1.6444164 1.6870661 :EIG00061: 1.8240300 1.8338277 1.8985698 1.8985698 1.9211087 :EIG00066: 1.9211087 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250846 0.282373 2.00000000 :BAN00027: 27 0.262982 0.309122 2.00000000 :BAN00028: 28 0.294203 0.341174 2.00000000 :BAN00029: 29 0.314010 0.374028 2.00000000 :BAN00030: 30 0.348999 0.414154 2.00000000 :BAN00031: 31 0.353362 0.462762 2.00000000 :BAN00032: 32 0.396085 0.470883 2.00000000 :BAN00033: 33 0.402761 0.484948 1.96481617 :BAN00034: 34 0.427536 0.515523 1.74951700 :BAN00035: 35 0.441560 0.567703 0.27597507 :BAN00036: 36 0.465377 0.631991 0.00969175 :BAN00037: 37 0.528924 0.673297 0.00000000 :BAN00038: 38 0.533848 0.737224 0.00000000 :BAN00039: 39 0.675696 0.800613 0.00000000 :BAN00040: 40 0.728146 0.839334 0.00000000 :BAN00041: 41 0.789271 0.889560 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2214 0.0310 2.1344 4.3332 0.0000 1.2495 1.2964 1.1694 2.5062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3981 0.2526 6.1430 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.046433 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5002 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.644056 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769023 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727526870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164849947 = 26.2657227116 sum_i Sigma_oo(i)*n(i)/2= 82.4957109441 *n/2= 82.5300832927 :EORB -0.678186500434 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318384421 Ry :2S 001: 2S -59.244750396 Ry :2PP001: 2P* -50.946741324 Ry :2P 001: 2P -50.029337618 Ry :3S 001: 3S -5.914145478 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.997 0.000 0.000 265.997 :1S 002: 1S -860.156890297 Ry :2S 002: 2S -108.289592591 Ry :2PP002: 2P* -96.646100248 Ry :2P 002: 2P -93.958822097 Ry :3S 002: 3S -13.047687282 Ry :3PP002: 3P* -9.136697017 Ry :3P 002: 3P -8.767685023 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255659390 Ry :2S 003: 2S -29.454135892 Ry :2PP003: 2P* -23.783376279 Ry :2P 003: 2P -23.512306999 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011754 0.000000 14883.068533 14889.080287 :RTO002: 2 39.352607 0.000000 34991.527300 35030.879908 :RTO003: 3 61.081698 0.000000 6037.130186 6098.211884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798523 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000358 :DIS : CHARGE DISTANCE ( 0.0000358 for atom 3 spin 1) 0.0000260 :BIG check (qbig,qrms,qtot) 0.119D-04 0.202D-04 0.260D-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 10.01587 DISTAN 0.0000203 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000250 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.5241 Expected 0.4182 Next 0.5090 All 0.4996 :INFO : Bounds 0.400D+00 0.200D+00 0.196D+00 0.196D+00 :DIRM : MEMORY 8/8 RESCALE 4.462 RED 0.524 PRED 0.418 NEXT 0.509 :INFO : DMIXM and Projections 0.196D+00 0.509D+00 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.869D-04 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.587D-03 |PRATT|= 0.240D-03 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902216 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.998168 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.004 0.000 0.000 -86.004 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.004 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.004000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97780 *10**21 V / m**2 V20 TOT/SRF= 1.71283 -0.02518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98890 0.00000 0.00000 -0.98890 0.00000 0.00000 0.00000 -0.98890 0.00000 0.00000 -0.98890 0.00000 0.00000 0.00000 1.97780 0.00000 0.00000 1.97780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.63893 *10**21 V / m**2 V20 TOT/SRF= 2.28538 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31946 0.00000 0.00000 -1.31946 0.00000 0.00000 0.00000 -1.31946 0.00000 0.00000 -1.31946 0.00000 0.00000 0.00000 2.63893 0.00000 0.00000 2.63893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81216 *10**21 V / m**2 V20 TOT/SRF= -0.70335 -0.04020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40608 0.00000 0.00000 0.40608 0.00000 0.00000 0.00000 0.40608 0.00000 0.00000 0.40608 0.00000 0.00000 0.00000 -0.81216 0.00000 0.00000 -0.81216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.126 0.000 0.000 -352.126 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923802E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923802E-02 :DEN : DENSITY INTEGRALS = -6541.705454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08459 -0.66231 v5,v5c,v5x -0.74690 -0.08459 -0.66231 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253907 -3.4253907 -3.4189485 -3.4188990 -3.4188990 :EIG00006: -3.4175113 -2.4780090 -2.0548209 -2.0548209 -2.0547009 :EIG00011: -2.0547009 -2.0546433 -2.0537779 -2.0533611 -2.0533237 :EIG00016: -2.0525178 -2.0522581 -1.0822979 -1.0822979 -1.0811281 :EIG00021: -0.3962562 -0.2535904 0.0990537 0.2381660 0.2508453 :EIG00026: 0.2508453 0.3004917 0.3411733 0.3411733 0.4096660 :EIG00031: 0.4165387 0.4626382 0.4816258 0.4816258 0.5101005 :EIG00036: 0.6165064 0.6657352 0.6657352 0.7163280 0.7706955 :EIG00041: 0.8426809 0.8546793 0.8592422 0.8878870 0.8878870 :EIG00046: 0.9089484 1.1133710 1.1964208 1.1964208 1.2130268 :EIG00051: 1.2539041 1.2539041 1.4578885 1.4732123 1.4738569 :EIG00056: 1.4738569 1.4876729 1.5586496 1.6444179 1.6870682 :EIG00061: 1.8240305 1.8338267 1.8985696 1.8985696 1.9211092 :EIG00066: 1.9211092 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250845 0.282373 2.00000000 :BAN00027: 27 0.262981 0.309122 2.00000000 :BAN00028: 28 0.294203 0.341173 2.00000000 :BAN00029: 29 0.314010 0.374028 2.00000000 :BAN00030: 30 0.348998 0.414152 2.00000000 :BAN00031: 31 0.353361 0.462762 2.00000000 :BAN00032: 32 0.396084 0.470884 2.00000000 :BAN00033: 33 0.402759 0.484947 1.96481696 :BAN00034: 34 0.427535 0.515523 1.74951910 :BAN00035: 35 0.441559 0.567702 0.27597191 :BAN00036: 36 0.465376 0.631992 0.00969204 :BAN00037: 37 0.528923 0.673297 0.00000000 :BAN00038: 38 0.533847 0.737223 0.00000000 :BAN00039: 39 0.675696 0.800613 0.00000000 :BAN00040: 40 0.728147 0.839335 0.00000000 :BAN00041: 41 0.789272 0.889560 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2214 0.0310 2.1344 4.3332 0.0000 1.2495 1.2964 1.1694 2.5062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3981 0.2526 6.1430 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.044656 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5002 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.643899 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769104 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727716468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164849947 = 26.2657227116 sum_i Sigma_oo(i)*n(i)/2= 82.4957109441 *n/2= 82.5300832927 :EORB -0.678186500434 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318385924 Ry :2S 001: 2S -59.244754659 Ry :2PP001: 2P* -50.946745337 Ry :2P 001: 2P -50.029341651 Ry :3S 001: 3S -5.914147105 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.023 0.000 0.000 266.023 :1S 002: 1S -860.156904917 Ry :2S 002: 2S -108.289605363 Ry :2PP002: 2P* -96.646113349 Ry :2P 002: 2P -93.958835150 Ry :3S 002: 3S -13.047694849 Ry :3PP002: 3P* -9.136704473 Ry :3P 002: 3P -8.767692355 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255669400 Ry :2S 003: 2S -29.454141318 Ry :2PP003: 2P* -23.783382158 Ry :2P 003: 2P -23.512312847 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011753 0.000000 14883.069295 14889.081048 :RTO002: 2 39.352640 0.000000 34991.528141 35030.880781 :RTO003: 3 61.081695 0.000000 6037.130211 6098.211906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0774974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902216 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000199 :DIS : CHARGE DISTANCE ( 0.0000221 for atom 1 spin 1) 0.0000180 :BIG check (qbig,qrms,qtot) 0.738D-05 0.131D-04 0.180D-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 10.01593 DISTAN 0.0000118 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000135 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.5609 Expected 0.5090 Next 0.3360 All 0.5469 :INFO : Bounds 0.359D+00 0.200D+00 0.298D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.194 RED 0.561 PRED 0.509 NEXT 0.336 :INFO : DMIXM and Projections 0.200D+00 0.336D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.481D-04 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.439D-03 |PRATT|= 0.133D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.998171 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.103 0.000 0.000 -86.103 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.103 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97864 *10**21 V / m**2 V20 TOT/SRF= 1.71355 -0.02519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98932 0.00000 0.00000 -0.98932 0.00000 0.00000 0.00000 -0.98932 0.00000 0.00000 -0.98932 0.00000 0.00000 0.00000 1.97864 0.00000 0.00000 1.97864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63739 *10**21 V / m**2 V20 TOT/SRF= 2.28405 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31869 0.00000 0.00000 -1.31869 0.00000 0.00000 0.00000 -1.31869 0.00000 0.00000 -1.31869 0.00000 0.00000 0.00000 2.63739 0.00000 0.00000 2.63739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81338 *10**21 V / m**2 V20 TOT/SRF= -0.70441 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40669 0.00000 0.00000 0.40669 0.00000 0.00000 0.00000 0.40669 0.00000 0.00000 0.40669 0.00000 0.00000 0.00000 -0.81338 0.00000 0.00000 -0.81338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.027 0.000 0.000 -352.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149602E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329738E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925508E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925508E-02 :DEN : DENSITY INTEGRALS = -6541.705701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253909 -3.4253909 -3.4189583 -3.4188992 -3.4188992 :EIG00006: -3.4175211 -2.4780036 -2.0548186 -2.0548186 -2.0546986 :EIG00011: -2.0546986 -2.0546408 -2.0537754 -2.0533588 -2.0533214 :EIG00016: -2.0525155 -2.0522558 -1.0822944 -1.0822944 -1.0811211 :EIG00021: -0.3962559 -0.2535900 0.0990521 0.2381664 0.2508435 :EIG00026: 0.2508435 0.3004929 0.3411724 0.3411724 0.4096613 :EIG00031: 0.4165335 0.4626388 0.4816236 0.4816236 0.5101019 :EIG00036: 0.6165086 0.6657330 0.6657330 0.7163297 0.7706951 :EIG00041: 0.8426813 0.8546801 0.8592462 0.8878903 0.8878903 :EIG00046: 0.9089465 1.1133717 1.1964213 1.1964213 1.2130266 :EIG00051: 1.2539039 1.2539039 1.4578893 1.4732137 1.4738567 :EIG00056: 1.4738567 1.4876736 1.5586516 1.6444183 1.6870713 :EIG00061: 1.8240312 1.8338280 1.8985708 1.8985708 1.9211113 :EIG00066: 1.9211113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250843 0.282373 2.00000000 :BAN00027: 27 0.262981 0.309123 2.00000000 :BAN00028: 28 0.294203 0.341172 2.00000000 :BAN00029: 29 0.314010 0.374028 2.00000000 :BAN00030: 30 0.348997 0.414147 2.00000000 :BAN00031: 31 0.353359 0.462762 2.00000000 :BAN00032: 32 0.396082 0.470884 2.00000000 :BAN00033: 33 0.402755 0.484944 1.96481790 :BAN00034: 34 0.427531 0.515520 1.74953143 :BAN00035: 35 0.441554 0.567701 0.27596950 :BAN00036: 36 0.465375 0.631994 0.00968808 :BAN00037: 37 0.528921 0.673295 0.00000000 :BAN00038: 38 0.533845 0.737223 0.00000000 :BAN00039: 39 0.675696 0.800614 0.00000000 :BAN00040: 40 0.728149 0.839337 0.00000000 :BAN00041: 41 0.789273 0.889562 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2215 0.0310 2.1344 4.3332 0.0000 1.2495 1.2963 1.1694 2.5062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3981 0.2526 6.1430 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.041581 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5002 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.643778 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769235 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727704194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164849947 = 26.2657227116 sum_i Sigma_oo(i)*n(i)/2= 82.4957109441 *n/2= 82.5300832927 :EORB -0.678186500434 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318386233 Ry :2S 001: 2S -59.244759361 Ry :2PP001: 2P* -50.946749561 Ry :2P 001: 2P -50.029345916 Ry :3S 001: 3S -5.914150751 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.913 0.000 0.000 265.913 :1S 002: 1S -860.156895909 Ry :2S 002: 2S -108.289598019 Ry :2PP002: 2P* -96.646105650 Ry :2P 002: 2P -93.958827496 Ry :3S 002: 3S -13.047692392 Ry :3PP002: 3P* -9.136702020 Ry :3P 002: 3P -8.767689979 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255655662 Ry :2S 003: 2S -29.454130284 Ry :2PP003: 2P* -23.783370765 Ry :2P 003: 2P -23.512301475 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011752 0.000000 14883.069708 14889.081459 :RTO002: 2 39.352622 0.000000 34991.528379 35030.881001 :RTO003: 3 61.081602 0.000000 6037.130157 6098.211759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0774689 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902165 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000135 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000135 for atom 1 spin 1) 0.0000088 :BIG check (qbig,qrms,qtot) 0.451D-05 0.682D-05 0.880D-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 10.01597 DISTAN 0.0000062 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000047 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.4466 Expected 0.3360 Next 0.5112 All 0.3730 :INFO : Bounds 0.400D+00 0.200D+00 0.196D+00 0.196D+00 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 0.447 PRED 0.336 NEXT 0.511 :INFO : DMIXM and Projections 0.196D+00 0.511D+00 :DIRP : |BROYD|= 0.407D-04 |PRATT|= 0.226D-04 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.686D-04 |PRATT|= 0.478D-04 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.998178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.114 0.000 0.000 -86.114 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.114 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97895 *10**21 V / m**2 V20 TOT/SRF= 1.71382 -0.02520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98947 0.00000 0.00000 -0.98947 0.00000 0.00000 0.00000 -0.98947 0.00000 0.00000 -0.98947 0.00000 0.00000 0.00000 1.97895 0.00000 0.00000 1.97895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63710 *10**21 V / m**2 V20 TOT/SRF= 2.28380 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31855 0.00000 0.00000 -1.31855 0.00000 0.00000 0.00000 -1.31855 0.00000 0.00000 -1.31855 0.00000 0.00000 0.00000 2.63710 0.00000 0.00000 2.63710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81375 *10**21 V / m**2 V20 TOT/SRF= -0.70473 -0.04023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40687 0.00000 0.00000 0.40687 0.00000 0.00000 0.00000 0.40687 0.00000 0.00000 0.40687 0.00000 0.00000 0.00000 -0.81375 0.00000 0.00000 -0.81375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.960 0.000 0.000 -351.960 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329684E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925834E-02 :DEN : DENSITY INTEGRALS = -6541.705821 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253897 -3.4253897 -3.4189590 -3.4188980 -3.4188980 :EIG00006: -3.4175219 -2.4780037 -2.0548177 -2.0548177 -2.0546976 :EIG00011: -2.0546976 -2.0546398 -2.0537744 -2.0533578 -2.0533204 :EIG00016: -2.0525146 -2.0522549 -1.0822944 -1.0822944 -1.0811213 :EIG00021: -0.3962557 -0.2535897 0.0990520 0.2381669 0.2508437 :EIG00026: 0.2508437 0.3004938 0.3411727 0.3411727 0.4096612 :EIG00031: 0.4165333 0.4626400 0.4816237 0.4816237 0.5101032 :EIG00036: 0.6165091 0.6657331 0.6657331 0.7163298 0.7706954 :EIG00041: 0.8426811 0.8546804 0.8592463 0.8878902 0.8878902 :EIG00046: 0.9089464 1.1133717 1.1964213 1.1964213 1.2130266 :EIG00051: 1.2539040 1.2539040 1.4578896 1.4732139 1.4738567 :EIG00056: 1.4738567 1.4876737 1.5586521 1.6444186 1.6870720 :EIG00061: 1.8240308 1.8338279 1.8985710 1.8985710 1.9211114 :EIG00066: 1.9211114 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250844 0.282373 2.00000000 :BAN00027: 27 0.262982 0.309124 2.00000000 :BAN00028: 28 0.294203 0.341173 2.00000000 :BAN00029: 29 0.314011 0.374029 2.00000000 :BAN00030: 30 0.348998 0.414147 2.00000000 :BAN00031: 31 0.353359 0.462764 2.00000000 :BAN00032: 32 0.396082 0.470884 2.00000000 :BAN00033: 33 0.402756 0.484944 1.96481865 :BAN00034: 34 0.427531 0.515520 1.74953635 :BAN00035: 35 0.441555 0.567701 0.27597051 :BAN00036: 36 0.465376 0.631994 0.00968914 :BAN00037: 37 0.528921 0.673295 0.00000000 :BAN00038: 38 0.533846 0.737223 0.00000000 :BAN00039: 39 0.675696 0.800614 0.00000000 :BAN00040: 40 0.728150 0.839337 0.00000000 :BAN00041: 41 0.789273 0.889562 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.796254 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.655974 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279227 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773065 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730011591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318384521 Ry :2S 001: 2S -59.244758128 Ry :2PP001: 2P* -50.946748255 Ry :2P 001: 2P -50.029344616 Ry :3S 001: 3S -5.914150213 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.862 0.000 0.000 265.862 :1S 002: 1S -860.156893636 Ry :2S 002: 2S -108.289595920 Ry :2PP002: 2P* -96.646103502 Ry :2P 002: 2P -93.958825353 Ry :3S 002: 3S -13.047691382 Ry :3PP002: 3P* -9.136701023 Ry :3P 002: 3P -8.767689006 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255655822 Ry :2S 003: 2S -29.454130445 Ry :2PP003: 2P* -23.783370927 Ry :2P 003: 2P -23.512301637 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011280 0.000000 14883.069742 14889.081022 :RTO002: 2 39.348239 0.000000 34991.528384 35030.876622 :RTO003: 3 61.080243 0.000000 6037.130154 6098.210397 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004490 :DIS : CHARGE DISTANCE ( 0.0011163 for atom 1 spin 1) 0.0007496 :BIG check (qbig,qrms,qtot) 0.372D-03 0.571D-03 0.750D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01597 DISTAN 0.0001901 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005022 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 78.2099 Expected 0.5112 Next 0.0114 All 94.9451 :INFO : Bounds 0.978D-01 0.200D+00 0.876D+01 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 3.793 RED 78.210 PRED 0.511 NEXT 0.011 :INFO : DMIXM and Projections 0.978D-01 0.114D-01 :DIRP : |BROYD|= 0.954D-04 |PRATT|= 0.344D-03 ANGLE= 85.5 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.227D-02 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.098 0.000 0.000 -86.098 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.098 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97856 *10**21 V / m**2 V20 TOT/SRF= 1.71349 -0.02519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98928 0.00000 0.00000 -0.98928 0.00000 0.00000 0.00000 -0.98928 0.00000 0.00000 -0.98928 0.00000 0.00000 0.00000 1.97856 0.00000 0.00000 1.97856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.63803 *10**21 V / m**2 V20 TOT/SRF= 2.28460 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31902 0.00000 0.00000 -1.31902 0.00000 0.00000 0.00000 -1.31902 0.00000 0.00000 -1.31902 0.00000 0.00000 0.00000 2.63803 0.00000 0.00000 2.63803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81289 *10**21 V / m**2 V20 TOT/SRF= -0.70398 -0.04021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40644 0.00000 0.00000 0.40644 0.00000 0.00000 0.00000 0.40644 0.00000 0.00000 0.40644 0.00000 0.00000 0.00000 -0.81289 0.00000 0.00000 -0.81289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.044 0.000 0.000 -352.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924782E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924782E-02 :DEN : DENSITY INTEGRALS = -6541.705774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253893 -3.4253893 -3.4189533 -3.4188976 -3.4188976 :EIG00006: -3.4175161 -2.4780061 -2.0548186 -2.0548186 -2.0546986 :EIG00011: -2.0546986 -2.0546409 -2.0537755 -2.0533588 -2.0533214 :EIG00016: -2.0525155 -2.0522558 -1.0822960 -1.0822960 -1.0811243 :EIG00021: -0.3962558 -0.2535899 0.0990529 0.2381671 0.2508448 :EIG00026: 0.2508448 0.3004936 0.3411733 0.3411733 0.4096638 :EIG00031: 0.4165364 0.4626400 0.4816252 0.4816252 0.5101028 :EIG00036: 0.6165073 0.6657342 0.6657342 0.7163290 0.7706956 :EIG00041: 0.8426809 0.8546803 0.8592443 0.8878888 0.8878888 :EIG00046: 0.9089476 1.1133713 1.1964213 1.1964213 1.2130267 :EIG00051: 1.2539041 1.2539041 1.4578892 1.4732131 1.4738568 :EIG00056: 1.4738568 1.4876734 1.5586512 1.6444182 1.6870697 :EIG00061: 1.8240309 1.8338277 1.8985704 1.8985704 1.9211105 :EIG00066: 1.9211105 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250845 0.282373 2.00000000 :BAN00027: 27 0.262982 0.309124 2.00000000 :BAN00028: 28 0.294203 0.341173 2.00000000 :BAN00029: 29 0.314011 0.374029 2.00000000 :BAN00030: 30 0.348999 0.414150 2.00000000 :BAN00031: 31 0.353361 0.462764 2.00000000 :BAN00032: 32 0.396084 0.470884 2.00000000 :BAN00033: 33 0.402758 0.484946 1.96481598 :BAN00034: 34 0.427534 0.515522 1.74952474 :BAN00035: 35 0.441557 0.567702 0.27596882 :BAN00036: 36 0.465376 0.631993 0.00969046 :BAN00037: 37 0.528923 0.673296 0.00000000 :BAN00038: 38 0.533847 0.737224 0.00000000 :BAN00039: 39 0.675696 0.800614 0.00000000 :BAN00040: 40 0.728148 0.839336 0.00000000 :BAN00041: 41 0.789272 0.889561 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.797949 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.656029 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279233 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.772974 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729998740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318382709 Ry :2S 001: 2S -59.244754655 Ry :2PP001: 2P* -50.946744955 Ry :2P 001: 2P -50.029341302 Ry :3S 001: 3S -5.914147845 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.946 0.000 0.000 265.946 :1S 002: 1S -860.156897329 Ry :2S 002: 2S -108.289599065 Ry :2PP002: 2P* -96.646106782 Ry :2P 002: 2P -93.958828617 Ry :3S 002: 3S -13.047692384 Ry :3PP002: 3P* -9.136702024 Ry :3P 002: 3P -8.767689972 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255660584 Ry :2S 003: 2S -29.454134611 Ry :2PP003: 2P* -23.783375185 Ry :2P 003: 2P -23.512305890 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011279 0.000000 14883.069472 14889.080751 :RTO002: 2 39.348248 0.000000 34991.528214 35030.876462 :RTO003: 3 61.080284 0.000000 6037.130174 6098.210458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004449 :DIS : CHARGE DISTANCE ( 0.0011058 for atom 1 spin 1) 0.0007437 :BIG check (qbig,qrms,qtot) 0.369D-03 0.566D-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 10.01595 DISTAN 0.0001895 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004969 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.9931 Expected 0.0114 Next 0.0088 All 0.9896 :INFO : Bounds 0.988D-01 0.200D+00 0.113D+02 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 3.754 RED 0.993 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.988D-01 0.883D-02 :DIRP : |BROYD|= 0.694D-04 |PRATT|= 0.343D-03 ANGLE= 98.6 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.227D-02 ANGLE= 126.0 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.098 0.000 0.000 -86.098 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.098 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97952 *10**21 V / m**2 V20 TOT/SRF= 1.71431 -0.02519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98976 0.00000 0.00000 -0.98976 0.00000 0.00000 0.00000 -0.98976 0.00000 0.00000 -0.98976 0.00000 0.00000 0.00000 1.97952 0.00000 0.00000 1.97952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63703 *10**21 V / m**2 V20 TOT/SRF= 2.28374 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31852 0.00000 0.00000 -1.31852 0.00000 0.00000 0.00000 -1.31852 0.00000 0.00000 -1.31852 0.00000 0.00000 0.00000 2.63703 0.00000 0.00000 2.63703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81352 *10**21 V / m**2 V20 TOT/SRF= -0.70453 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40676 0.00000 0.00000 0.40676 0.00000 0.00000 0.00000 0.40676 0.00000 0.00000 0.40676 0.00000 0.00000 0.00000 -0.81352 0.00000 0.00000 -0.81352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.040 0.000 0.000 -352.040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329717E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329717E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925626E-02 :DEN : DENSITY INTEGRALS = -6541.706020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253873 -3.4253873 -3.4189577 -3.4188956 -3.4188956 :EIG00006: -3.4175205 -2.4780054 -2.0548163 -2.0548163 -2.0546963 :EIG00011: -2.0546963 -2.0546384 -2.0537730 -2.0533566 -2.0533192 :EIG00016: -2.0525133 -2.0522536 -1.0822959 -1.0822959 -1.0811231 :EIG00021: -0.3962553 -0.2535893 0.0990528 0.2381682 0.2508444 :EIG00026: 0.2508444 0.3004956 0.3411732 0.3411732 0.4096621 :EIG00031: 0.4165342 0.4626422 0.4816246 0.4816246 0.5101055 :EIG00036: 0.6165082 0.6657340 0.6657340 0.7163296 0.7706965 :EIG00041: 0.8426805 0.8546811 0.8592454 0.8878893 0.8878893 :EIG00046: 0.9089466 1.1133710 1.1964218 1.1964218 1.2130273 :EIG00051: 1.2539043 1.2539043 1.4578894 1.4732138 1.4738570 :EIG00056: 1.4738570 1.4876739 1.5586523 1.6444185 1.6870710 :EIG00061: 1.8240306 1.8338277 1.8985710 1.8985710 1.9211109 :EIG00066: 1.9211109 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250844 0.282374 2.00000000 :BAN00027: 27 0.262983 0.309126 2.00000000 :BAN00028: 28 0.294204 0.341173 2.00000000 :BAN00029: 29 0.314011 0.374030 2.00000000 :BAN00030: 30 0.348999 0.414148 2.00000000 :BAN00031: 31 0.353360 0.462766 2.00000000 :BAN00032: 32 0.396084 0.470885 2.00000000 :BAN00033: 33 0.402757 0.484945 1.96481720 :BAN00034: 34 0.427533 0.515521 1.74953382 :BAN00035: 35 0.441556 0.567702 0.27596825 :BAN00036: 36 0.465377 0.631993 0.00968866 :BAN00037: 37 0.528923 0.673296 0.00000000 :BAN00038: 38 0.533848 0.737224 0.00000000 :BAN00039: 39 0.675697 0.800614 0.00000000 :BAN00040: 40 0.728149 0.839337 0.00000000 :BAN00041: 41 0.789273 0.889562 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.795950 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.656003 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279232 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773036 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729947237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318378326 Ry :2S 001: 2S -59.244753101 Ry :2PP001: 2P* -50.946743046 Ry :2P 001: 2P -50.029339423 Ry :3S 001: 3S -5.914148018 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.922 0.000 0.000 265.922 :1S 002: 1S -860.156892201 Ry :2S 002: 2S -108.289594581 Ry :2PP002: 2P* -96.646102159 Ry :2P 002: 2P -93.958824012 Ry :3S 002: 3S -13.047689988 Ry :3PP002: 3P* -9.136699639 Ry :3P 002: 3P -8.767687625 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255658921 Ry :2S 003: 2S -29.454133201 Ry :2PP003: 2P* -23.783373729 Ry :2P 003: 2P -23.512304436 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011284 0.000000 14883.069610 14889.080894 :RTO002: 2 39.348225 0.000000 34991.528316 35030.876541 :RTO003: 3 61.080265 0.000000 6037.130162 6098.210427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004451 :DIS : CHARGE DISTANCE ( 0.0011101 for atom 1 spin 1) 0.0007464 :BIG check (qbig,qrms,qtot) 0.370D-03 0.568D-03 0.746D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01597 DISTAN 0.0001905 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005009 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 1.0065 Expected 0.0088 Next 0.0076 All 1.0081 :INFO : Bounds 0.980D-01 0.200D+00 0.132D+02 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 1.007 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.980D-01 0.757D-02 :DIRP : |BROYD|= 0.339D-04 |PRATT|= 0.340D-03 ANGLE= 88.6 DEGREES :DIRB : |BROYD|= 0.588D-04 |PRATT|= 0.227D-02 ANGLE= 75.3 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.118 0.000 0.000 -86.118 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.118 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.118000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97983 *10**21 V / m**2 V20 TOT/SRF= 1.71458 -0.02519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98991 0.00000 0.00000 -0.98991 0.00000 0.00000 0.00000 -0.98991 0.00000 0.00000 -0.98991 0.00000 0.00000 0.00000 1.97983 0.00000 0.00000 1.97983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63693 *10**21 V / m**2 V20 TOT/SRF= 2.28365 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31847 0.00000 0.00000 -1.31847 0.00000 0.00000 0.00000 -1.31847 0.00000 0.00000 -1.31847 0.00000 0.00000 0.00000 2.63693 0.00000 0.00000 2.63693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81381 *10**21 V / m**2 V20 TOT/SRF= -0.70478 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40690 0.00000 0.00000 0.40690 0.00000 0.00000 0.00000 0.40690 0.00000 0.00000 0.40690 0.00000 0.00000 0.00000 -0.81381 0.00000 0.00000 -0.81381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.968 0.000 0.000 -351.968 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329696E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925788E-02 :DEN : DENSITY INTEGRALS = -6541.706114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253867 -3.4253867 -3.4189584 -3.4188950 -3.4188950 :EIG00006: -3.4175212 -2.4780048 -2.0548152 -2.0548152 -2.0546952 :EIG00011: -2.0546952 -2.0546373 -2.0537719 -2.0533556 -2.0533182 :EIG00016: -2.0525123 -2.0522526 -1.0822952 -1.0822952 -1.0811229 :EIG00021: -0.3962551 -0.2535891 0.0990530 0.2381686 0.2508444 :EIG00026: 0.2508444 0.3004962 0.3411733 0.3411733 0.4096618 :EIG00031: 0.4165339 0.4626430 0.4816245 0.4816245 0.5101062 :EIG00036: 0.6165088 0.6657339 0.6657339 0.7163297 0.7706967 :EIG00041: 0.8426809 0.8546812 0.8592456 0.8878895 0.8878895 :EIG00046: 0.9089465 1.1133711 1.1964219 1.1964219 1.2130274 :EIG00051: 1.2539045 1.2539045 1.4578900 1.4732138 1.4738569 :EIG00056: 1.4738569 1.4876740 1.5586525 1.6444187 1.6870718 :EIG00061: 1.8240302 1.8338276 1.8985713 1.8985713 1.9211110 :EIG00066: 1.9211110 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250844 0.282374 2.00000000 :BAN00027: 27 0.262983 0.309127 2.00000000 :BAN00028: 28 0.294204 0.341173 2.00000000 :BAN00029: 29 0.314012 0.374030 2.00000000 :BAN00030: 30 0.348999 0.414148 2.00000000 :BAN00031: 31 0.353360 0.462767 2.00000000 :BAN00032: 32 0.396084 0.470885 2.00000000 :BAN00033: 33 0.402757 0.484945 1.96481808 :BAN00034: 34 0.427533 0.515521 1.74953842 :BAN00035: 35 0.441556 0.567702 0.27596927 :BAN00036: 36 0.465377 0.631994 0.00968904 :BAN00037: 37 0.528923 0.673296 0.00000000 :BAN00038: 38 0.533848 0.737225 0.00000000 :BAN00039: 39 0.675697 0.800614 0.00000000 :BAN00040: 40 0.728150 0.839337 0.00000000 :BAN00041: 41 0.789273 0.889562 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.795531 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.655997 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729915353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318379628 Ry :2S 001: 2S -59.244753354 Ry :2PP001: 2P* -50.946743416 Ry :2P 001: 2P -50.029339783 Ry :3S 001: 3S -5.914147838 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.872 0.000 0.000 265.872 :1S 002: 1S -860.156889977 Ry :2S 002: 2S -108.289592489 Ry :2PP002: 2P* -96.646100030 Ry :2P 002: 2P -93.958821888 Ry :3S 002: 3S -13.047688838 Ry :3PP002: 3P* -9.136698507 Ry :3P 002: 3P -8.767686515 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255657463 Ry :2S 003: 2S -29.454132173 Ry :2PP003: 2P* -23.783372659 Ry :2P 003: 2P -23.512303369 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011285 0.000000 14883.069602 14889.080886 :RTO002: 2 39.348222 0.000000 34991.528265 35030.876488 :RTO003: 3 61.080260 0.000000 6037.130156 6098.210416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011095 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004464 :DIS : CHARGE DISTANCE ( 0.0011095 for atom 1 spin 1) 0.0007458 :BIG check (qbig,qrms,qtot) 0.370D-03 0.568D-03 0.746D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01597 DISTAN 0.0001905 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005008 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 0.9999 Expected 0.0076 Next 0.0080 All 0.9997 :INFO : Bounds 0.981D-01 0.200D+00 0.125D+02 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 3.744 RED 1.000 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.981D-01 0.803D-02 :DIRP : |BROYD|= 0.140D-04 |PRATT|= 0.341D-03 ANGLE= 89.6 DEGREES :DIRB : |BROYD|= 0.365D-04 |PRATT|= 0.227D-02 ANGLE= 104.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.096 0.000 0.000 -86.096 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.096 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97975 *10**21 V / m**2 V20 TOT/SRF= 1.71451 -0.02519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98987 0.00000 0.00000 -0.98987 0.00000 0.00000 0.00000 -0.98987 0.00000 0.00000 -0.98987 0.00000 0.00000 0.00000 1.97975 0.00000 0.00000 1.97975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63693 *10**21 V / m**2 V20 TOT/SRF= 2.28365 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31846 0.00000 0.00000 -1.31846 0.00000 0.00000 0.00000 -1.31846 0.00000 0.00000 -1.31846 0.00000 0.00000 0.00000 2.63693 0.00000 0.00000 2.63693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81372 *10**21 V / m**2 V20 TOT/SRF= -0.70470 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40686 0.00000 0.00000 0.40686 0.00000 0.00000 0.00000 0.40686 0.00000 0.00000 0.40686 0.00000 0.00000 0.00000 -0.81372 0.00000 0.00000 -0.81372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.999 0.000 0.000 -351.999 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329699E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329699E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925759E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925759E-02 :DEN : DENSITY INTEGRALS = -6541.706122 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253869 -3.4253869 -3.4189582 -3.4188952 -3.4188952 :EIG00006: -3.4175210 -2.4780048 -2.0548155 -2.0548155 -2.0546954 :EIG00011: -2.0546954 -2.0546376 -2.0537722 -2.0533558 -2.0533185 :EIG00016: -2.0525125 -2.0522529 -1.0822953 -1.0822953 -1.0811227 :EIG00021: -0.3962552 -0.2535891 0.0990529 0.2381684 0.2508443 :EIG00026: 0.2508443 0.3004959 0.3411732 0.3411732 0.4096618 :EIG00031: 0.4165339 0.4626427 0.4816245 0.4816245 0.5101059 :EIG00036: 0.6165086 0.6657340 0.6657340 0.7163297 0.7706966 :EIG00041: 0.8426808 0.8546812 0.8592457 0.8878895 0.8878895 :EIG00046: 0.9089465 1.1133710 1.1964218 1.1964218 1.2130274 :EIG00051: 1.2539044 1.2539044 1.4578898 1.4732138 1.4738569 :EIG00056: 1.4738569 1.4876740 1.5586525 1.6444185 1.6870715 :EIG00061: 1.8240304 1.8338278 1.8985712 1.8985712 1.9211110 :EIG00066: 1.9211110 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250844 0.282374 2.00000000 :BAN00027: 27 0.262983 0.309126 2.00000000 :BAN00028: 28 0.294204 0.341173 2.00000000 :BAN00029: 29 0.314012 0.374030 2.00000000 :BAN00030: 30 0.348999 0.414148 2.00000000 :BAN00031: 31 0.353360 0.462766 2.00000000 :BAN00032: 32 0.396084 0.470885 2.00000000 :BAN00033: 33 0.402757 0.484945 1.96481802 :BAN00034: 34 0.427532 0.515521 1.74953755 :BAN00035: 35 0.441556 0.567702 0.27596938 :BAN00036: 36 0.465377 0.631994 0.00968893 :BAN00037: 37 0.528923 0.673296 0.00000000 :BAN00038: 38 0.533848 0.737225 0.00000000 :BAN00039: 39 0.675697 0.800614 0.00000000 :BAN00040: 40 0.728149 0.839337 0.00000000 :BAN00041: 41 0.789273 0.889562 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.795650 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.655998 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729923918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318377118 Ry :2S 001: 2S -59.244752257 Ry :2PP001: 2P* -50.946742143 Ry :2P 001: 2P -50.029338526 Ry :3S 001: 3S -5.914147912 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.893 0.000 0.000 265.893 :1S 002: 1S -860.156890382 Ry :2S 002: 2S -108.289592938 Ry :2PP002: 2P* -96.646100476 Ry :2P 002: 2P -93.958822334 Ry :3S 002: 3S -13.047689115 Ry :3PP002: 3P* -9.136698778 Ry :3P 002: 3P -8.767686780 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255657363 Ry :2S 003: 2S -29.454132078 Ry :2PP003: 2P* -23.783372559 Ry :2P 003: 2P -23.512303270 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011286 0.000000 14883.069577 14889.080862 :RTO002: 2 39.348221 0.000000 34991.528278 35030.876499 :RTO003: 3 61.080258 0.000000 6037.130156 6098.210414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004461 :DIS : CHARGE DISTANCE ( 0.0011108 for atom 1 spin 1) 0.0007466 :BIG check (qbig,qrms,qtot) 0.370D-03 0.569D-03 0.747D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01597 DISTAN 0.0001905 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005010 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.0002 Expected 0.0080 Next 0.0080 All 1.0004 :INFO : Bounds 0.980D-01 0.200D+00 0.125D+02 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 1.000 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.980D-01 0.801D-02 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.352D-03 ANGLE= 106.4 DEGREES :DIRB : |BROYD|= 0.809D-04 |PRATT|= 0.227D-02 ANGLE= 121.7 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291604 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.106 0.000 0.000 -86.106 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.106 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.106000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.98004 *10**21 V / m**2 V20 TOT/SRF= 1.71477 -0.02519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99002 0.00000 0.00000 -0.99002 0.00000 0.00000 0.00000 -0.99002 0.00000 0.00000 -0.99002 0.00000 0.00000 0.00000 1.98004 0.00000 0.00000 1.98004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63683 *10**21 V / m**2 V20 TOT/SRF= 2.28356 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31842 0.00000 0.00000 -1.31842 0.00000 0.00000 0.00000 -1.31842 0.00000 0.00000 -1.31842 0.00000 0.00000 0.00000 2.63683 0.00000 0.00000 2.63683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81354 *10**21 V / m**2 V20 TOT/SRF= -0.70454 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40677 0.00000 0.00000 0.40677 0.00000 0.00000 0.00000 0.40677 0.00000 0.00000 0.40677 0.00000 0.00000 0.00000 -0.81354 0.00000 0.00000 -0.81354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.043 0.000 0.000 -352.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925734E-02 :DEN : DENSITY INTEGRALS = -6541.706094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253868 -3.4253868 -3.4189597 -3.4188951 -3.4188951 :EIG00006: -3.4175225 -2.4780051 -2.0548147 -2.0548147 -2.0546947 :EIG00011: -2.0546947 -2.0546368 -2.0537714 -2.0533551 -2.0533177 :EIG00016: -2.0525118 -2.0522521 -1.0822957 -1.0822957 -1.0811227 :EIG00021: -0.3962551 -0.2535890 0.0990530 0.2381687 0.2508441 :EIG00026: 0.2508441 0.3004964 0.3411731 0.3411731 0.4096612 :EIG00031: 0.4165332 0.4626430 0.4816242 0.4816242 0.5101063 :EIG00036: 0.6165082 0.6657337 0.6657337 0.7163297 0.7706968 :EIG00041: 0.8426804 0.8546814 0.8592456 0.8878894 0.8878894 :EIG00046: 0.9089463 1.1133709 1.1964222 1.1964222 1.2130275 :EIG00051: 1.2539044 1.2539044 1.4578895 1.4732140 1.4738569 :EIG00056: 1.4738569 1.4876740 1.5586526 1.6444186 1.6870711 :EIG00061: 1.8240306 1.8338279 1.8985712 1.8985712 1.9211110 :EIG00066: 1.9211110 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250844 0.282374 2.00000000 :BAN00027: 27 0.262983 0.309127 2.00000000 :BAN00028: 28 0.294204 0.341173 2.00000000 :BAN00029: 29 0.314012 0.374030 2.00000000 :BAN00030: 30 0.348999 0.414147 2.00000000 :BAN00031: 31 0.353360 0.462767 2.00000000 :BAN00032: 32 0.396084 0.470885 2.00000000 :BAN00033: 33 0.402757 0.484945 1.96481609 :BAN00034: 34 0.427532 0.515521 1.74953292 :BAN00035: 35 0.441555 0.567702 0.27596470 :BAN00036: 36 0.465377 0.631993 0.00968629 :BAN00037: 37 0.528923 0.673295 0.00000000 :BAN00038: 38 0.533847 0.737225 0.00000000 :BAN00039: 39 0.675697 0.800614 0.00000000 :BAN00040: 40 0.728149 0.839337 0.00000000 :BAN00041: 41 0.789273 0.889562 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.795142 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.656018 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773039 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729918092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318381835 Ry :2S 001: 2S -59.244755347 Ry :2PP001: 2P* -50.946745464 Ry :2P 001: 2P -50.029341826 Ry :3S 001: 3S -5.914148431 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.923 0.000 0.000 265.923 :1S 002: 1S -860.156888795 Ry :2S 002: 2S -108.289591611 Ry :2PP002: 2P* -96.646099103 Ry :2P 002: 2P -93.958820967 Ry :3S 002: 3S -13.047688334 Ry :3PP002: 3P* -9.136698000 Ry :3P 002: 3P -8.767686012 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255657652 Ry :2S 003: 2S -29.454132322 Ry :2PP003: 2P* -23.783372801 Ry :2P 003: 2P -23.512303512 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011282 0.000000 14883.069713 14889.080995 :RTO002: 2 39.348214 0.000000 34991.528314 35030.876528 :RTO003: 3 61.080258 0.000000 6037.130155 6098.210414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760445 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291604 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004453 :DIS : CHARGE DISTANCE ( 0.0011115 for atom 1 spin 1) 0.0007474 :BIG check (qbig,qrms,qtot) 0.370D-03 0.569D-03 0.747D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01597 DISTAN 0.0001909 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005024 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.0026 Expected 0.0080 Next 0.0041 All 1.0029 :INFO : Bounds 0.978D-01 0.200D+00 0.247D+02 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 1.003 PRED 0.008 NEXT 0.004 :INFO : DMIXM and Projections 0.978D-01 0.405D-02 :DIRP : |BROYD|= 0.907D-04 |PRATT|= 0.364D-03 ANGLE= 83.0 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.227D-02 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902183 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.120 0.000 0.000 -86.120 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.120 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.120000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97913 *10**21 V / m**2 V20 TOT/SRF= 1.71397 -0.02520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98956 0.00000 0.00000 -0.98956 0.00000 0.00000 0.00000 -0.98956 0.00000 0.00000 -0.98956 0.00000 0.00000 0.00000 1.97913 0.00000 0.00000 1.97913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63672 *10**21 V / m**2 V20 TOT/SRF= 2.28347 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31836 0.00000 0.00000 -1.31836 0.00000 0.00000 0.00000 -1.31836 0.00000 0.00000 -1.31836 0.00000 0.00000 0.00000 2.63672 0.00000 0.00000 2.63672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81427 *10**21 V / m**2 V20 TOT/SRF= -0.70518 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40714 0.00000 0.00000 0.40714 0.00000 0.00000 0.00000 0.40714 0.00000 0.00000 0.40714 0.00000 0.00000 0.00000 -0.81427 0.00000 0.00000 -0.81427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.920 0.000 0.000 -351.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149380E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926185E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926185E-02 :DEN : DENSITY INTEGRALS = -6541.705832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253868 -3.4253868 -3.4189574 -3.4188951 -3.4188951 :EIG00006: -3.4175202 -2.4780065 -2.0548177 -2.0548177 -2.0546977 :EIG00011: -2.0546977 -2.0546398 -2.0537744 -2.0533580 -2.0533206 :EIG00016: -2.0525148 -2.0522551 -1.0822967 -1.0822967 -1.0811246 :EIG00021: -0.3962553 -0.2535892 0.0990527 0.2381681 0.2508448 :EIG00026: 0.2508448 0.3004958 0.3411735 0.3411735 0.4096625 :EIG00031: 0.4165347 0.4626426 0.4816248 0.4816248 0.5101059 :EIG00036: 0.6165095 0.6657342 0.6657342 0.7163295 0.7706965 :EIG00041: 0.8426800 0.8546808 0.8592451 0.8878885 0.8878885 :EIG00046: 0.9089469 1.1133711 1.1964214 1.1964214 1.2130274 :EIG00051: 1.2539043 1.2539043 1.4578898 1.4732139 1.4738571 :EIG00056: 1.4738571 1.4876737 1.5586524 1.6444192 1.6870725 :EIG00061: 1.8240296 1.8338268 1.8985712 1.8985712 1.9211106 :EIG00066: 1.9211106 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250845 0.282374 2.00000000 :BAN00027: 27 0.262983 0.309126 2.00000000 :BAN00028: 28 0.294204 0.341173 2.00000000 :BAN00029: 29 0.314012 0.374030 2.00000000 :BAN00030: 30 0.348999 0.414148 2.00000000 :BAN00031: 31 0.353360 0.462766 2.00000000 :BAN00032: 32 0.396084 0.470885 2.00000000 :BAN00033: 33 0.402757 0.484946 1.96481669 :BAN00034: 34 0.427533 0.515521 1.74953210 :BAN00035: 35 0.441556 0.567702 0.27596581 :BAN00036: 36 0.465377 0.631995 0.00968975 :BAN00037: 37 0.528923 0.673296 0.00000000 :BAN00038: 38 0.533848 0.737224 0.00000000 :BAN00039: 39 0.675697 0.800613 0.00000000 :BAN00040: 40 0.728150 0.839337 0.00000000 :BAN00041: 41 0.789274 0.889561 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.795896 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.655962 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279232 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773112 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729972786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318381923 Ry :2S 001: 2S -59.244754399 Ry :2PP001: 2P* -50.946744623 Ry :2P 001: 2P -50.029340976 Ry :3S 001: 3S -5.914147604 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.830 0.000 0.000 265.830 :1S 002: 1S -860.156896075 Ry :2S 002: 2S -108.289597507 Ry :2PP002: 2P* -96.646105239 Ry :2P 002: 2P -93.958827071 Ry :3S 002: 3S -13.047691515 Ry :3PP002: 3P* -9.136701157 Ry :3P 002: 3P -8.767689121 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255663756 Ry :2S 003: 2S -29.454136494 Ry :2PP003: 2P* -23.783377204 Ry :2P 003: 2P -23.512307900 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011284 0.000000 14883.069701 14889.080985 :RTO002: 2 39.348239 0.000000 34991.528426 35030.876665 :RTO003: 3 61.080282 0.000000 6037.130174 6098.210455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760485 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896429 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902183 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005302 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004459 :DIS : CHARGE DISTANCE ( 0.0011059 for atom 1 spin 1) 0.0007436 :BIG check (qbig,qrms,qtot) 0.369D-03 0.566D-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 10.01598 DISTAN 0.0001902 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005004 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.9962 Expected 0.0041 Next 0.0037 All 0.9961 :INFO : Bounds 0.981D-01 0.200D+00 0.269D+02 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 4.176 RED 0.996 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.981D-01 0.372D-02 :DIRP : |BROYD|= 0.242D-05 |PRATT|= 0.380D-03 ANGLE= 105.0 DEGREES :DIRB : |BROYD|= 0.106D-04 |PRATT|= 0.227D-02 ANGLE= 122.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.090 0.000 0.000 -86.090 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.090 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97912 *10**21 V / m**2 V20 TOT/SRF= 1.71397 -0.02520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98956 0.00000 0.00000 -0.98956 0.00000 0.00000 0.00000 -0.98956 0.00000 0.00000 -0.98956 0.00000 0.00000 0.00000 1.97912 0.00000 0.00000 1.97912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63673 *10**21 V / m**2 V20 TOT/SRF= 2.28347 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31836 0.00000 0.00000 -1.31836 0.00000 0.00000 0.00000 -1.31836 0.00000 0.00000 -1.31836 0.00000 0.00000 0.00000 2.63673 0.00000 0.00000 2.63673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81428 *10**21 V / m**2 V20 TOT/SRF= -0.70519 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40714 0.00000 0.00000 0.40714 0.00000 0.00000 0.00000 0.40714 0.00000 0.00000 0.40714 0.00000 0.00000 0.00000 -0.81428 0.00000 0.00000 -0.81428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.916 0.000 0.000 -351.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149392E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329635E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329635E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926196E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926196E-02 :DEN : DENSITY INTEGRALS = -6541.705833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253868 -3.4253868 -3.4189575 -3.4188951 -3.4188951 :EIG00006: -3.4175203 -2.4780059 -2.0548179 -2.0548179 -2.0546979 :EIG00011: -2.0546979 -2.0546400 -2.0537746 -2.0533582 -2.0533208 :EIG00016: -2.0525150 -2.0522553 -1.0822961 -1.0822961 -1.0811240 :EIG00021: -0.3962554 -0.2535893 0.0990527 0.2381681 0.2508447 :EIG00026: 0.2508447 0.3004958 0.3411734 0.3411734 0.4096625 :EIG00031: 0.4165347 0.4626426 0.4816248 0.4816248 0.5101059 :EIG00036: 0.6165097 0.6657341 0.6657341 0.7163295 0.7706964 :EIG00041: 0.8426803 0.8546808 0.8592454 0.8878889 0.8878889 :EIG00046: 0.9089468 1.1133712 1.1964214 1.1964214 1.2130274 :EIG00051: 1.2539043 1.2539043 1.4578899 1.4732139 1.4738570 :EIG00056: 1.4738570 1.4876737 1.5586524 1.6444192 1.6870728 :EIG00061: 1.8240297 1.8338269 1.8985713 1.8985713 1.9211107 :EIG00066: 1.9211107 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250845 0.282374 2.00000000 :BAN00027: 27 0.262983 0.309126 2.00000000 :BAN00028: 28 0.294204 0.341173 2.00000000 :BAN00029: 29 0.314012 0.374030 2.00000000 :BAN00030: 30 0.348999 0.414148 2.00000000 :BAN00031: 31 0.353360 0.462766 2.00000000 :BAN00032: 32 0.396084 0.470885 2.00000000 :BAN00033: 33 0.402757 0.484945 1.96481687 :BAN00034: 34 0.427533 0.515521 1.74953290 :BAN00035: 35 0.441556 0.567702 0.27596607 :BAN00036: 36 0.465377 0.631995 0.00968997 :BAN00037: 37 0.528923 0.673296 0.00000000 :BAN00038: 38 0.533848 0.737224 0.00000000 :BAN00039: 39 0.675697 0.800613 0.00000000 :BAN00040: 40 0.728150 0.839337 0.00000000 :BAN00041: 41 0.789274 0.889561 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.795859 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.655956 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279232 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773114 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729973568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318382007 Ry :2S 001: 2S -59.244754415 Ry :2PP001: 2P* -50.946744646 Ry :2P 001: 2P -50.029340998 Ry :3S 001: 3S -5.914147618 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.827 0.000 0.000 265.827 :1S 002: 1S -860.156896358 Ry :2S 002: 2S -108.289597774 Ry :2PP002: 2P* -96.646105509 Ry :2P 002: 2P -93.958827341 Ry :3S 002: 3S -13.047691714 Ry :3PP002: 3P* -9.136701355 Ry :3P 002: 3P -8.767689317 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255662455 Ry :2S 003: 2S -29.454135444 Ry :2PP003: 2P* -23.783376124 Ry :2P 003: 2P -23.512306822 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011284 0.000000 14883.069708 14889.080993 :RTO002: 2 39.348242 0.000000 34991.528429 35030.876671 :RTO003: 3 61.080275 0.000000 6037.130171 6098.210446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005300 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004466 :DIS : CHARGE DISTANCE ( 0.0011062 for atom 1 spin 1) 0.0007438 :BIG check (qbig,qrms,qtot) 0.369D-03 0.566D-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 10.01598 DISTAN 0.0001902 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005006 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 1.0002 Expected 0.0037 Next 0.0031 All 1.0003 :INFO : Bounds 0.981D-01 0.200D+00 0.320D+02 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 4.405 RED 1.000 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.981D-01 0.312D-02 :DIRP : |BROYD|= 0.792D-05 |PRATT|= 0.400D-03 ANGLE= 83.6 DEGREES :DIRB : |BROYD|= 0.163D-04 |PRATT|= 0.228D-02 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902180 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.089 0.000 0.000 -86.089 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.089 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.97900 *10**21 V / m**2 V20 TOT/SRF= 1.71387 -0.02520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98950 0.00000 0.00000 -0.98950 0.00000 0.00000 0.00000 -0.98950 0.00000 0.00000 -0.98950 0.00000 0.00000 0.00000 1.97900 0.00000 0.00000 1.97900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63678 *10**21 V / m**2 V20 TOT/SRF= 2.28352 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31839 0.00000 0.00000 -1.31839 0.00000 0.00000 0.00000 -1.31839 0.00000 0.00000 -1.31839 0.00000 0.00000 0.00000 2.63678 0.00000 0.00000 2.63678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81434 *10**21 V / m**2 V20 TOT/SRF= -0.70524 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 -0.81434 0.00000 0.00000 -0.81434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.900 0.000 0.000 -351.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329631E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926220E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926220E-02 :DEN : DENSITY INTEGRALS = -6541.705839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99549 -0.76659 v5,v5c,v5x -1.76208 -0.99549 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253869 -3.4253869 -3.4189572 -3.4188952 -3.4188952 :EIG00006: -3.4175200 -2.4780053 -2.0548180 -2.0548180 -2.0546980 :EIG00011: -2.0546980 -2.0546401 -2.0537748 -2.0533584 -2.0533210 :EIG00016: -2.0525151 -2.0522554 -1.0822956 -1.0822956 -1.0811235 :EIG00021: -0.3962554 -0.2535893 0.0990527 0.2381681 0.2508447 :EIG00026: 0.2508447 0.3004958 0.3411734 0.3411734 0.4096626 :EIG00031: 0.4165348 0.4626426 0.4816248 0.4816248 0.5101058 :EIG00036: 0.6165098 0.6657341 0.6657341 0.7163296 0.7706963 :EIG00041: 0.8426806 0.8546808 0.8592457 0.8878892 0.8878892 :EIG00046: 0.9089469 1.1133714 1.1964214 1.1964214 1.2130273 :EIG00051: 1.2539044 1.2539044 1.4578900 1.4732138 1.4738570 :EIG00056: 1.4738570 1.4876738 1.5586525 1.6444191 1.6870730 :EIG00061: 1.8240297 1.8338271 1.8985714 1.8985714 1.9211109 :EIG00066: 1.9211109 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250845 0.282374 2.00000000 :BAN00027: 27 0.262983 0.309126 2.00000000 :BAN00028: 28 0.294204 0.341173 2.00000000 :BAN00029: 29 0.314012 0.374030 2.00000000 :BAN00030: 30 0.348999 0.414149 2.00000000 :BAN00031: 31 0.353360 0.462766 2.00000000 :BAN00032: 32 0.396084 0.470885 2.00000000 :BAN00033: 33 0.402758 0.484946 1.96481638 :BAN00034: 34 0.427533 0.515521 1.74953180 :BAN00035: 35 0.441556 0.567702 0.27596558 :BAN00036: 36 0.465377 0.631995 0.00969010 :BAN00037: 37 0.528923 0.673296 0.00000000 :BAN00038: 38 0.533848 0.737224 0.00000000 :BAN00039: 39 0.675697 0.800613 0.00000000 :BAN00040: 40 0.728150 0.839337 0.00000000 :BAN00041: 41 0.789274 0.889562 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1343 4.3333 0.0000 1.2499 1.2968 1.1634 2.5130 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1447 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.795965 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.4997 0.2530 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.655949 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2643 0.2853 0.3342 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.773120 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729971073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318382557 Ry :2S 001: 2S -59.244754651 Ry :2PP001: 2P* -50.946744922 Ry :2P 001: 2P -50.029341270 Ry :3S 001: 3S -5.914147577 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.815 0.000 0.000 265.815 :1S 002: 1S -860.156896438 Ry :2S 002: 2S -108.289597879 Ry :2PP002: 2P* -96.646105609 Ry :2P 002: 2P -93.958827442 Ry :3S 002: 3S -13.047691864 Ry :3PP002: 3P* -9.136701505 Ry :3P 002: 3P -8.767689468 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255660662 Ry :2S 003: 2S -29.454134121 Ry :2PP003: 2P* -23.783374748 Ry :2P 003: 2P -23.512305449 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011283 0.000000 14883.069691 14889.080974 :RTO002: 2 39.348245 0.000000 34991.528413 35030.876658 :RTO003: 3 61.080267 0.000000 6037.130166 6098.210434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307572 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896438 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902180 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004470 :DIS : CHARGE DISTANCE ( 0.0011057 for atom 1 spin 1) 0.0007434 :BIG check (qbig,qrms,qtot) 0.369D-03 0.566D-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 10.01598 DISTAN 0.0001901 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005005 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.9996 Expected 0.0031 Next 0.5020 All 0.9998 :INFO : Bounds 0.981D-01 0.200D+00 0.199D+00 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 4.964 RED 1.000 PRED 0.003 NEXT 0.502 :INFO : DMIXM and Projections 0.981D-01 0.502D+00 :DIRP : |BROYD|= 0.492D-02 |PRATT|= 0.451D-03 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.149D-01 |PRATT|= 0.229D-02 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.085 0.000 0.000 -86.085 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.085 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.085000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.90356 *10**21 V / m**2 V20 TOT/SRF= 1.64853 -0.02479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95178 0.00000 0.00000 -0.95178 0.00000 0.00000 0.00000 -0.95178 0.00000 0.00000 -0.95178 0.00000 0.00000 0.00000 1.90356 0.00000 0.00000 1.90356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.68606 *10**21 V / m**2 V20 TOT/SRF= 2.32620 0.00762 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34303 0.00000 0.00000 -1.34303 0.00000 0.00000 0.00000 -1.34303 0.00000 0.00000 -1.34303 0.00000 0.00000 0.00000 2.68606 0.00000 0.00000 2.68606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81833 *10**21 V / m**2 V20 TOT/SRF= -0.70869 -0.03993 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40916 0.00000 0.00000 0.40916 0.00000 0.00000 0.00000 0.40916 0.00000 0.00000 0.40916 0.00000 0.00000 0.00000 -0.81833 0.00000 0.00000 -0.81833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.803 0.000 0.000 -344.803 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156315E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339175E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339175E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5905867E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5905867E-02 :DEN : DENSITY INTEGRALS = -6541.702024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74706 -0.08466 -0.66240 v5,v5c,v5x -0.74706 -0.08466 -0.66240 :VZERY:v0,v0c,v0x -1.76205 -0.99543 -0.76662 v5,v5c,v5x -1.76205 -0.99543 -0.76662 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254004 -3.4254004 -3.4189090 -3.4189090 -3.4185166 :EIG00006: -3.4170789 -2.4782525 -2.0548583 -2.0548583 -2.0547382 :EIG00011: -2.0547382 -2.0546855 -2.0538199 -2.0533947 -2.0533573 :EIG00016: -2.0525525 -2.0522928 -1.0825035 -1.0825035 -1.0814005 :EIG00021: -0.3962350 -0.2535723 0.0990797 0.2381799 0.2509704 :EIG00026: 0.2509704 0.3004733 0.3412640 0.3412640 0.4098641 :EIG00031: 0.4167958 0.4626152 0.4817607 0.4817607 0.5100404 :EIG00036: 0.6163898 0.6657782 0.6657782 0.7162973 0.7706795 :EIG00041: 0.8425302 0.8546766 0.8590688 0.8877342 0.8877342 :EIG00046: 0.9090701 1.1133514 1.1964058 1.1964058 1.2129913 :EIG00051: 1.2539090 1.2539090 1.4579180 1.4731933 1.4738496 :EIG00056: 1.4738496 1.4876604 1.5586192 1.6444020 1.6869592 :EIG00061: 1.8240269 1.8338147 1.8985231 1.8985231 1.9210733 :EIG00066: 1.9210733 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250970 0.282358 2.00000000 :BAN00027: 27 0.262996 0.309117 2.00000000 :BAN00028: 28 0.294230 0.341264 2.00000000 :BAN00029: 29 0.314043 0.374079 2.00000000 :BAN00030: 30 0.349084 0.414400 2.00000000 :BAN00031: 31 0.353517 0.462739 2.00000000 :BAN00032: 32 0.396163 0.470854 2.00000000 :BAN00033: 33 0.402919 0.485093 1.96469303 :BAN00034: 34 0.427692 0.515627 1.74906503 :BAN00035: 35 0.441760 0.567768 0.27624045 :BAN00036: 36 0.465387 0.631908 0.01000149 :BAN00037: 37 0.529016 0.673335 0.00000000 :BAN00038: 38 0.533936 0.737209 0.00000000 :BAN00039: 39 0.675674 0.800573 0.00000000 :BAN00040: 40 0.728040 0.839258 0.00000000 :BAN00041: 41 0.789215 0.889418 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2218 0.0310 2.1342 4.3333 0.0000 1.2487 1.2979 1.1642 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1435 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.941618 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0176 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.4999 0.2531 0.0646 0.3720 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653549 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2858 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.773929 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728879551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622042094 = 26.2714024181 sum_i Sigma_oo(i)*n(i)/2= 82.5313023329 *n/2= 82.5493105314 :EORB -0.674292251446 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318454237 Ry :2S 001: 2S -59.244687246 Ry :2PP001: 2P* -50.946695127 Ry :2P 001: 2P -50.029289890 Ry :3S 001: 3S -5.914009458 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.969 0.000 0.000 261.969 :1S 002: 1S -860.156984956 Ry :2S 002: 2S -108.289665420 Ry :2PP002: 2P* -96.646176797 Ry :2P 002: 2P -93.958898219 Ry :3S 002: 3S -13.047731710 Ry :3PP002: 3P* -9.136741835 Ry :3P 002: 3P -8.767729647 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256036477 Ry :2S 003: 2S -29.454485931 Ry :2PP003: 2P* -23.783731089 Ry :2P 003: 2P -23.512661545 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010527 0.000000 14883.050570 14889.061097 :RTO002: 2 39.349146 0.000000 34991.517147 35030.866293 :RTO003: 3 61.083352 0.000000 6037.130692 6098.214045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003871 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005454 :DIS : CHARGE DISTANCE ( 0.0005454 for atom 3 spin 1) 0.0003096 :BIG check (qbig,qrms,qtot) 0.182D-03 0.250D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01493 DISTAN 0.0001909 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0002069 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.7678 Expected 0.5020 Next 0.9939 All 0.4463 :INFO : Bounds 0.200D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.612 RED 0.768 PRED 0.502 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.600D-03 |PRATT|= 0.432D-03 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.104D-02 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900478 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 82.834 0.000 0.000 -82.834 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -82.834 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -82.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.90416 *10**21 V / m**2 V20 TOT/SRF= 1.64905 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95208 0.00000 0.00000 -0.95208 0.00000 0.00000 0.00000 -0.95208 0.00000 0.00000 -0.95208 0.00000 0.00000 0.00000 1.90416 0.00000 0.00000 1.90416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.68023 *10**21 V / m**2 V20 TOT/SRF= 2.32115 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34011 0.00000 0.00000 -1.34011 0.00000 0.00000 0.00000 -1.34011 0.00000 0.00000 -1.34011 0.00000 0.00000 0.00000 2.68023 0.00000 0.00000 2.68023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81779 *10**21 V / m**2 V20 TOT/SRF= -0.70823 -0.04002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40890 0.00000 0.00000 0.40890 0.00000 0.00000 0.00000 0.40890 0.00000 0.00000 0.40890 0.00000 0.00000 0.00000 -0.81779 0.00000 0.00000 -0.81779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.403 0.000 0.000 -345.403 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155751E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155751E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5908775E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5908775E-02 :DEN : DENSITY INTEGRALS = -6541.701571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74707 -0.08469 -0.66238 v5,v5c,v5x -0.74707 -0.08469 -0.66238 :VZERY:v0,v0c,v0x -1.76204 -0.99543 -0.76662 v5,v5c,v5x -1.76204 -0.99543 -0.76662 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254068 -3.4254068 -3.4189155 -3.4189155 -3.4185308 :EIG00006: -3.4170932 -2.4782239 -2.0548720 -2.0548720 -2.0547519 :EIG00011: -2.0547519 -2.0546988 -2.0538332 -2.0534078 -2.0533704 :EIG00016: -2.0525656 -2.0523058 -1.0824840 -1.0824840 -1.0813626 :EIG00021: -0.3962399 -0.2535782 0.0990707 0.2381763 0.2509674 :EIG00026: 0.2509674 0.3004696 0.3412610 0.3412610 0.4098578 :EIG00031: 0.4167899 0.4626093 0.4817581 0.4817581 0.5100354 :EIG00036: 0.6163937 0.6657716 0.6657716 0.7163034 0.7706714 :EIG00041: 0.8425365 0.8546801 0.8590870 0.8877523 0.8877523 :EIG00046: 0.9090683 1.1133602 1.1964049 1.1964049 1.2129873 :EIG00051: 1.2539053 1.2539053 1.4579160 1.4731974 1.4738509 :EIG00056: 1.4738509 1.4876616 1.5586231 1.6444025 1.6869656 :EIG00061: 1.8240412 1.8338268 1.8985241 1.8985241 1.9210856 :EIG00066: 1.9210856 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250967 0.282354 2.00000000 :BAN00027: 27 0.262994 0.309113 2.00000000 :BAN00028: 28 0.294226 0.341261 2.00000000 :BAN00029: 29 0.314040 0.374075 2.00000000 :BAN00030: 30 0.349081 0.414394 2.00000000 :BAN00031: 31 0.353516 0.462733 2.00000000 :BAN00032: 32 0.396158 0.470854 2.00000000 :BAN00033: 33 0.402911 0.485089 1.96469004 :BAN00034: 34 0.427686 0.515622 1.74906615 :BAN00035: 35 0.441753 0.567762 0.27623586 :BAN00036: 36 0.465380 0.631910 0.01000795 :BAN00037: 37 0.529007 0.673330 0.00000000 :BAN00038: 38 0.533928 0.737202 0.00000000 :BAN00039: 39 0.675671 0.800584 0.00000000 :BAN00040: 40 0.728044 0.839261 0.00000000 :BAN00041: 41 0.789216 0.889434 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56659 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2228 0.0310 2.1342 4.3331 0.0000 1.2469 1.3033 1.1689 2.5037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3980 0.2528 6.1444 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.355373 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4920 1.0199 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.4996 0.2532 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.710971 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2859 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772196 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729129249 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318456221 Ry :2S 001: 2S -59.244706709 Ry :2PP001: 2P* -50.946712737 Ry :2P 001: 2P -50.029307662 Ry :3S 001: 3S -5.914019559 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.276 0.000 0.000 262.276 :1S 002: 1S -860.156993946 Ry :2S 002: 2S -108.289676232 Ry :2PP002: 2P* -96.646187212 Ry :2P 002: 2P -93.958908675 Ry :3S 002: 3S -13.047745734 Ry :3PP002: 3P* -9.136755719 Ry :3P 002: 3P -8.767743513 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255968585 Ry :2S 003: 2S -29.454429640 Ry :2PP003: 2P* -23.783673191 Ry :2P 003: 2P -23.512603744 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010349 0.000000 14883.053649 14889.063998 :RTO002: 2 39.347460 0.000000 34991.518779 35030.866239 :RTO003: 3 61.083625 0.000000 6037.130512 6098.214138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1301731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895571 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900478 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004518 :DIS : CHARGE DISTANCE ( 0.0006945 for atom 1 spin 1) 0.0005385 :BIG check (qbig,qrms,qtot) 0.231D-03 0.391D-03 0.538D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01502 DISTAN 0.0001794 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0004877 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 1.7943 Expected 0.9939 Next 0.3974 All 2.1804 :INFO : Bounds 0.503D-01 0.200D+00 0.252D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.620 RED 1.794 PRED 0.994 NEXT 0.397 :INFO : DMIXM and Projections 0.503D-01 0.397D+00 :DIRP : |BROYD|= 0.322D-03 |PRATT|= 0.203D-03 ANGLE= 81.9 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.114D-02 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.127 0.000 0.000 -83.127 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.127 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.127000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.91552 *10**21 V / m**2 V20 TOT/SRF= 1.65889 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95776 0.00000 0.00000 -0.95776 0.00000 0.00000 0.00000 -0.95776 0.00000 0.00000 -0.95776 0.00000 0.00000 0.00000 1.91552 0.00000 0.00000 1.91552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.67757 *10**21 V / m**2 V20 TOT/SRF= 2.31884 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33878 0.00000 0.00000 -1.33878 0.00000 0.00000 0.00000 -1.33878 0.00000 0.00000 -1.33878 0.00000 0.00000 0.00000 2.67757 0.00000 0.00000 2.67757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81759 *10**21 V / m**2 V20 TOT/SRF= -0.70806 -0.04003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40880 0.00000 0.00000 0.40880 0.00000 0.00000 0.00000 0.40880 0.00000 0.00000 0.40880 0.00000 0.00000 0.00000 -0.81759 0.00000 0.00000 -0.81759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.739 0.000 0.000 -345.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155185E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155185E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5909990E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5909990E-02 :DEN : DENSITY INTEGRALS = -6541.703028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08468 -0.08468 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74706 -0.08468 -0.66237 v5,v5c,v5x -0.74706 -0.08468 -0.66237 :VZERY:v0,v0c,v0x -1.76205 -0.99543 -0.76661 v5,v5c,v5x -1.76205 -0.99543 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253742 -3.4253742 -3.4188828 -3.4188828 -3.4185592 :EIG00006: -3.4171216 -2.4782145 -2.0548676 -2.0548676 -2.0547476 :EIG00011: -2.0547476 -2.0546941 -2.0538285 -2.0534041 -2.0533667 :EIG00016: -2.0525618 -2.0523021 -1.0824759 -1.0824759 -1.0813526 :EIG00021: -0.3962396 -0.2535776 0.0990727 0.2381914 0.2509646 :EIG00026: 0.2509646 0.3004980 0.3412597 0.3412597 0.4098480 :EIG00031: 0.4167765 0.4626425 0.4817565 0.4817565 0.5100731 :EIG00036: 0.6163988 0.6657731 0.6657731 0.7163038 0.7706799 :EIG00041: 0.8425430 0.8546885 0.8590946 0.8877591 0.8877591 :EIG00046: 0.9090611 1.1133569 1.1964099 1.1964099 1.2129925 :EIG00051: 1.2539072 1.2539072 1.4579146 1.4731973 1.4738522 :EIG00056: 1.4738522 1.4876646 1.5586310 1.6444059 1.6869701 :EIG00061: 1.8240365 1.8338259 1.8985294 1.8985294 1.9210859 :EIG00066: 1.9210859 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250965 0.282362 2.00000000 :BAN00027: 27 0.263005 0.309140 2.00000000 :BAN00028: 28 0.294232 0.341260 2.00000000 :BAN00029: 29 0.314048 0.374093 2.00000000 :BAN00030: 30 0.349090 0.414382 2.00000000 :BAN00031: 31 0.353513 0.462766 2.00000000 :BAN00032: 32 0.396167 0.470861 2.00000000 :BAN00033: 33 0.402915 0.485087 1.96468504 :BAN00034: 34 0.427684 0.515620 1.74912105 :BAN00035: 35 0.441751 0.567768 0.27619751 :BAN00036: 36 0.465388 0.631914 0.00999639 :BAN00037: 37 0.529020 0.673331 0.00000000 :BAN00038: 38 0.533941 0.737213 0.00000000 :BAN00039: 39 0.675677 0.800586 0.00000000 :BAN00040: 40 0.728051 0.839269 0.00000000 :BAN00041: 41 0.789220 0.889440 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56660 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2227 0.0310 2.1342 4.3331 0.0000 1.2470 1.3031 1.1688 2.5039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3980 0.2528 6.1443 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.336242 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4920 1.0199 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.4996 0.2532 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.710529 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2859 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772138 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728708556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318414131 Ry :2S 001: 2S -59.244674467 Ry :2PP001: 2P* -50.946678999 Ry :2P 001: 2P -50.029274063 Ry :3S 001: 3S -5.914006196 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.460 0.000 0.000 262.460 :1S 002: 1S -860.156987281 Ry :2S 002: 2S -108.289670747 Ry :2PP002: 2P* -96.646181537 Ry :2P 002: 2P -93.958903021 Ry :3S 002: 3S -13.047741499 Ry :3PP002: 3P* -9.136751462 Ry :3P 002: 3P -8.767739263 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255959584 Ry :2S 003: 2S -29.454419074 Ry :2PP003: 2P* -23.783662711 Ry :2P 003: 2P -23.512593256 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010412 0.000000 14883.054470 14889.064882 :RTO002: 2 39.347471 0.000000 34991.519457 35030.866928 :RTO003: 3 61.083529 0.000000 6037.130520 6098.214049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1301428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004284 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004265 :DIS : CHARGE DISTANCE ( 0.0006546 for atom 1 spin 1) 0.0005185 :BIG check (qbig,qrms,qtot) 0.218D-03 0.375D-03 0.518D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01509 DISTAN 0.0001738 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004515 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.9476 Expected 0.3974 Next 0.4253 All 0.9272 :INFO : Bounds 0.543D-01 0.200D+00 0.235D+00 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.617 RED 0.948 PRED 0.397 NEXT 0.425 :INFO : DMIXM and Projections 0.543D-01 0.425D+00 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.212D-03 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.114D-02 ANGLE= 120.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900524 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.279 0.000 0.000 -83.279 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.279 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.279000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.90534 *10**21 V / m**2 V20 TOT/SRF= 1.65008 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95267 0.00000 0.00000 -0.95267 0.00000 0.00000 0.00000 -0.95267 0.00000 0.00000 -0.95267 0.00000 0.00000 0.00000 1.90534 0.00000 0.00000 1.90534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.67874 *10**21 V / m**2 V20 TOT/SRF= 2.31986 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33937 0.00000 0.00000 -1.33937 0.00000 0.00000 0.00000 -1.33937 0.00000 0.00000 -1.33937 0.00000 0.00000 0.00000 2.67874 0.00000 0.00000 2.67874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81770 *10**21 V / m**2 V20 TOT/SRF= -0.70815 -0.04003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40885 0.00000 0.00000 0.40885 0.00000 0.00000 0.00000 0.40885 0.00000 0.00000 0.40885 0.00000 0.00000 0.00000 -0.81770 0.00000 0.00000 -0.81770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.598 0.000 0.000 -345.598 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5909338E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5909338E-02 :DEN : DENSITY INTEGRALS = -6541.701874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74706 -0.08469 -0.66238 v5,v5c,v5x -0.74706 -0.08469 -0.66238 :VZERY:v0,v0c,v0x -1.76204 -0.99543 -0.76661 v5,v5c,v5x -1.76204 -0.99543 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254045 -3.4254045 -3.4189132 -3.4189132 -3.4185366 :EIG00006: -3.4170989 -2.4782185 -2.0548707 -2.0548707 -2.0547507 :EIG00011: -2.0547507 -2.0546974 -2.0538319 -2.0534067 -2.0533693 :EIG00016: -2.0525644 -2.0523047 -1.0824796 -1.0824796 -1.0813564 :EIG00021: -0.3962403 -0.2535785 0.0990703 0.2381763 0.2509661 :EIG00026: 0.2509661 0.3004709 0.3412599 0.3412599 0.4098558 :EIG00031: 0.4167869 0.4626112 0.4817568 0.4817568 0.5100383 :EIG00036: 0.6163967 0.6657720 0.6657720 0.7163042 0.7706722 :EIG00041: 0.8425397 0.8546807 0.8590912 0.8877557 0.8877557 :EIG00046: 0.9090666 1.1133612 1.1964053 1.1964053 1.2129886 :EIG00051: 1.2539053 1.2539053 1.4579154 1.4731981 1.4738516 :EIG00056: 1.4738516 1.4876619 1.5586243 1.6444033 1.6869685 :EIG00061: 1.8240417 1.8338271 1.8985251 1.8985251 1.9210868 :EIG00066: 1.9210868 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250966 0.282355 2.00000000 :BAN00027: 27 0.262993 0.309115 2.00000000 :BAN00028: 28 0.294226 0.341260 2.00000000 :BAN00029: 29 0.314040 0.374075 2.00000000 :BAN00030: 30 0.349081 0.414391 2.00000000 :BAN00031: 31 0.353513 0.462735 2.00000000 :BAN00032: 32 0.396158 0.470855 2.00000000 :BAN00033: 33 0.402909 0.485088 1.96469210 :BAN00034: 34 0.427684 0.515622 1.74907272 :BAN00035: 35 0.441751 0.567762 0.27623043 :BAN00036: 36 0.465381 0.631913 0.01000476 :BAN00037: 37 0.529007 0.673330 0.00000000 :BAN00038: 38 0.533928 0.737203 0.00000000 :BAN00039: 39 0.675672 0.800585 0.00000000 :BAN00040: 40 0.728046 0.839263 0.00000000 :BAN00041: 41 0.789218 0.889437 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56659 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2228 0.0310 2.1342 4.3331 0.0000 1.2469 1.3033 1.1689 2.5037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3980 0.2527 6.1444 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.352809 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4920 1.0199 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.4996 0.2532 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.710965 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279925 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2859 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772168 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729084541 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318447072 Ry :2S 001: 2S -59.244702178 Ry :2PP001: 2P* -50.946707582 Ry :2P 001: 2P -50.029302564 Ry :3S 001: 3S -5.914019732 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.382 0.000 0.000 262.382 :1S 002: 1S -860.156991574 Ry :2S 002: 2S -108.289674392 Ry :2PP002: 2P* -96.646185281 Ry :2P 002: 2P -93.958906754 Ry :3S 002: 3S -13.047744520 Ry :3PP002: 3P* -9.136754491 Ry :3P 002: 3P -8.767742287 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255960365 Ry :2S 003: 2S -29.454421888 Ry :2PP003: 2P* -23.783665339 Ry :2P 003: 2P -23.512595897 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010371 0.000000 14883.054084 14889.064455 :RTO002: 2 39.347440 0.000000 34991.519078 35030.866517 :RTO003: 3 61.083560 0.000000 6037.130500 6098.214060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1301890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895540 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900524 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004377 :DIS : CHARGE DISTANCE ( 0.0007024 for atom 1 spin 1) 0.0005419 :BIG check (qbig,qrms,qtot) 0.234D-03 0.394D-03 0.542D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01505 DISTAN 0.0001783 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0004835 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 1.0486 Expected 0.4253 Next 0.3185 All 1.0695 :INFO : Bounds 0.507D-01 0.200D+00 0.314D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.624 RED 1.049 PRED 0.425 NEXT 0.318 :INFO : DMIXM and Projections 0.507D-01 0.318D+00 :DIRP : |BROYD|= 0.346D-02 |PRATT|= 0.204D-03 ANGLE= 99.4 DEGREES :DIRB : |BROYD|= 0.161D-01 |PRATT|= 0.114D-02 ANGLE= 136.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.216 0.000 0.000 -83.216 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.216 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.216000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.69219 *10**21 V / m**2 V20 TOT/SRF= 1.46548 -0.02602 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84609 0.00000 0.00000 -0.84609 0.00000 0.00000 0.00000 -0.84609 0.00000 0.00000 -0.84609 0.00000 0.00000 0.00000 1.69219 0.00000 0.00000 1.69219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63509 *10**21 V / m**2 V20 TOT/SRF= 2.28206 0.00808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31755 0.00000 0.00000 -1.31755 0.00000 0.00000 0.00000 -1.31755 0.00000 0.00000 -1.31755 0.00000 0.00000 0.00000 2.63509 0.00000 0.00000 2.63509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81767 *10**21 V / m**2 V20 TOT/SRF= -0.70812 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40883 0.00000 0.00000 0.40883 0.00000 0.00000 0.00000 0.40883 0.00000 0.00000 0.40883 0.00000 0.00000 0.00000 -0.81767 0.00000 0.00000 -0.81767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.331 0.000 0.000 -350.331 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337766E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5918437E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5918437E-02 :DEN : DENSITY INTEGRALS = -6541.699145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08474 -0.08474 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99530 -0.99530 :VZERO:v0,v0c,v0x -0.74703 -0.08474 -0.66229 v5,v5c,v5x -0.74703 -0.08474 -0.66229 :VZERY:v0,v0c,v0x -1.76192 -0.99530 -0.76662 v5,v5c,v5x -1.76192 -0.99530 -0.76662 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4258832 -3.4258832 -3.4193928 -3.4193928 -3.4180019 :EIG00006: -3.4165635 -2.4781680 -2.0548518 -2.0548518 -2.0547318 :EIG00011: -2.0547318 -2.0546774 -2.0538119 -2.0533826 -2.0533451 :EIG00016: -2.0525414 -2.0522817 -1.0824525 -1.0824525 -1.0812689 :EIG00021: -0.3962575 -0.2535857 0.0990289 0.2378629 0.2510314 :EIG00026: 0.2510314 0.2999628 0.3412823 0.3412823 0.4100938 :EIG00031: 0.4170664 0.4620474 0.4818075 0.4818075 0.5094504 :EIG00036: 0.6164606 0.6658457 0.6658457 0.7163430 0.7705671 :EIG00041: 0.8425537 0.8545542 0.8591464 0.8877707 0.8877707 :EIG00046: 0.9091834 1.1135043 1.1963226 1.1963226 1.2129835 :EIG00051: 1.2538651 1.2538651 1.4579206 1.4732508 1.4738929 :EIG00056: 1.4738929 1.4876110 1.5585428 1.6443957 1.6870458 :EIG00061: 1.8241750 1.8338446 1.8984575 1.8984575 1.9211515 :EIG00066: 1.9211515 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251031 0.282258 2.00000000 :BAN00027: 27 0.262742 0.308651 2.00000000 :BAN00028: 28 0.294136 0.341282 2.00000000 :BAN00029: 29 0.313944 0.373769 2.00000000 :BAN00030: 30 0.348908 0.414653 2.00000000 :BAN00031: 31 0.353529 0.462170 2.00000000 :BAN00032: 32 0.396042 0.470789 2.00000000 :BAN00033: 33 0.402836 0.485140 1.96489740 :BAN00034: 34 0.427761 0.515767 1.74802433 :BAN00035: 35 0.441819 0.567731 0.27681335 :BAN00036: 36 0.465293 0.631988 0.01026492 :BAN00037: 37 0.528842 0.673405 0.00000000 :BAN00038: 38 0.533751 0.737041 0.00000000 :BAN00039: 39 0.675617 0.800646 0.00000000 :BAN00040: 40 0.728050 0.839216 0.00000000 :BAN00041: 41 0.789246 0.889466 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56652 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2236 0.0310 2.1342 4.3332 0.0000 1.2449 1.3071 1.1710 2.5005 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2182 0.3979 0.2527 6.1451 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.670551 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511610.0175 0.0105 0.4919 1.0197 0.0000 2.0058 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9530 -2.0539 0.0003 -2.1684 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.4993 0.2531 0.0646 0.3720 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.718423 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2646 0.2858 0.3348 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771419 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731763228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318460039 Ry :2S 001: 2S -59.244822129 Ry :2PP001: 2P* -50.946814775 Ry :2P 001: 2P -50.029410885 Ry :3S 001: 3S -5.914164528 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.836 0.000 0.000 264.836 :1S 002: 1S -860.156959732 Ry :2S 002: 2S -108.289648512 Ry :2PP002: 2P* -96.646158346 Ry :2P 002: 2P -93.958879938 Ry :3S 002: 3S -13.047724033 Ry :3PP002: 3P* -9.136733770 Ry :3P 002: 3P -8.767721520 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255801623 Ry :2S 003: 2S -29.454302516 Ry :2PP003: 2P* -23.783540889 Ry :2P 003: 2P -23.512471757 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010505 0.000000 14883.058317 14889.068822 :RTO002: 2 39.345579 0.000000 34991.522082 35030.867661 :RTO003: 3 61.082713 0.000000 6037.129916 6098.212629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0757740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1310135 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6892543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796203 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007671 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002633 :DIS : CHARGE DISTANCE ( 0.0014523 for atom 1 spin 1) 0.0009404 :BIG check (qbig,qrms,qtot) 0.484D-03 0.739D-03 0.940D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01530 DISTAN 0.0003695 :CHARG: CLM CHARGE TOTAL 4.51113 DISTAN 0.0011152 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 2.1925 Expected 0.3185 Next 0.1609 All 2.2990 :INFO : Bounds 0.254D-01 0.200D+00 0.622D+00 0.254D-01 :DIRM : MEMORY 8/8 RESCALE 4.653 RED 2.193 PRED 0.318 NEXT 0.161 :INFO : DMIXM and Projections 0.254D-01 0.161D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.212D-03 ANGLE= 54.8 DEGREES :DIRB : |BROYD|= 0.473D-02 |PRATT|= 0.131D-02 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901112 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.495 0.000 0.000 -85.495 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.495 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.495000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.74533 *10**21 V / m**2 V20 TOT/SRF= 1.51150 -0.02571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87267 0.00000 0.00000 -0.87267 0.00000 0.00000 0.00000 -0.87267 0.00000 0.00000 -0.87267 0.00000 0.00000 0.00000 1.74533 0.00000 0.00000 1.74533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64690 *10**21 V / m**2 V20 TOT/SRF= 2.29228 0.00794 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32345 0.00000 0.00000 -1.32345 0.00000 0.00000 0.00000 -1.32345 0.00000 0.00000 -1.32345 0.00000 0.00000 0.00000 2.64690 0.00000 0.00000 2.64690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37898E+00 :EFG003: EFG = -0.81798 *10**21 V / m**2 V20 TOT/SRF= -0.70839 -0.04018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40899 0.00000 0.00000 0.40899 0.00000 0.00000 0.00000 0.40899 0.00000 0.00000 0.40899 0.00000 0.00000 0.00000 -0.81798 0.00000 0.00000 -0.81798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.042 0.000 0.000 -349.042 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5914727E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5914727E-02 :DEN : DENSITY INTEGRALS = -6541.700203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99534 -0.99534 :VZERO:v0,v0c,v0x -0.74702 -0.08470 -0.66233 v5,v5c,v5x -0.74702 -0.08470 -0.66233 :VZERY:v0,v0c,v0x -1.76195 -0.99534 -0.76662 v5,v5c,v5x -1.76195 -0.99534 -0.76662 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4257772 -3.4257772 -3.4192867 -3.4192867 -3.4181511 :EIG00006: -3.4167129 -2.4781951 -2.0548321 -2.0548321 -2.0547121 :EIG00011: -2.0547121 -2.0546578 -2.0537923 -2.0533653 -2.0533279 :EIG00016: -2.0525239 -2.0522642 -1.0824664 -1.0824664 -1.0813128 :EIG00021: -0.3962481 -0.2535768 0.0990466 0.2379328 0.2510061 :EIG00026: 0.2510061 0.3000762 0.3412713 0.3412713 0.4100254 :EIG00031: 0.4169821 0.4621742 0.4817828 0.4817828 0.5095845 :EIG00036: 0.6164514 0.6658307 0.6658307 0.7163301 0.7706014 :EIG00041: 0.8425545 0.8545759 0.8591259 0.8877572 0.8877572 :EIG00046: 0.9091468 1.1134624 1.1963433 1.1963433 1.2129923 :EIG00051: 1.2538783 1.2538783 1.4579194 1.4732366 1.4738818 :EIG00056: 1.4738818 1.4876215 1.5585577 1.6443975 1.6870296 :EIG00061: 1.8241278 1.8338262 1.8984753 1.8984753 1.9211244 :EIG00066: 1.9211244 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251006 0.282285 2.00000000 :BAN00027: 27 0.262798 0.308753 2.00000000 :BAN00028: 28 0.294156 0.341271 2.00000000 :BAN00029: 29 0.313960 0.373831 2.00000000 :BAN00030: 30 0.348937 0.414573 2.00000000 :BAN00031: 31 0.353509 0.462297 2.00000000 :BAN00032: 32 0.396061 0.470806 2.00000000 :BAN00033: 33 0.402840 0.485116 1.96486973 :BAN00034: 34 0.427732 0.515727 1.74830052 :BAN00035: 35 0.441787 0.567735 0.27667124 :BAN00036: 36 0.465319 0.631975 0.01015851 :BAN00037: 37 0.528873 0.673388 0.00000000 :BAN00038: 38 0.533785 0.737085 0.00000000 :BAN00039: 39 0.675635 0.800621 0.00000000 :BAN00040: 40 0.728053 0.839228 0.00000000 :BAN00041: 41 0.789243 0.889451 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56653 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2235 0.0310 2.1342 4.3332 0.0000 1.2454 1.3062 1.1705 2.5014 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2182 0.3980 0.2527 6.1451 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.590313 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511610.0175 0.0105 0.4919 1.0197 0.0000 2.0058 2.0046 2.0033 4.0039 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.4993 0.2531 0.0646 0.3720 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.718282 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0530 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2646 0.2858 0.3348 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771560 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731054148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318467686 Ry :2S 001: 2S -59.244794760 Ry :2PP001: 2P* -50.946791322 Ry :2P 001: 2P -50.029387088 Ry :3S 001: 3S -5.914142072 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.176 0.000 0.000 264.176 :1S 002: 1S -860.156943624 Ry :2S 002: 2S -108.289630918 Ry :2PP002: 2P* -96.646141116 Ry :2P 002: 2P -93.958862671 Ry :3S 002: 3S -13.047704253 Ry :3PP002: 3P* -9.136714184 Ry :3P 002: 3P -8.767701991 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255892563 Ry :2S 003: 2S -29.454371527 Ry :2PP003: 2P* -23.783612726 Ry :2P 003: 2P -23.512543419 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010609 0.000000 14883.055492 14889.066101 :RTO002: 2 39.345554 0.000000 34991.520406 35030.865960 :RTO003: 3 61.083165 0.000000 6037.130235 6098.213400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6892530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901112 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013646 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003544 :DIS : CHARGE DISTANCE ( 0.0013646 for atom 1 spin 1) 0.0009255 :BIG check (qbig,qrms,qtot) 0.455D-03 0.710D-03 0.925D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01523 DISTAN 0.0003153 :CHARG: CLM CHARGE TOTAL 4.51112 DISTAN 0.0009584 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.8564 Expected 0.1609 Next 0.0749 All 0.8592 :INFO : Bounds 0.295D-01 0.200D+00 0.133D+01 0.295D-01 :DIRM : MEMORY 8/8 RESCALE 4.684 RED 0.856 PRED 0.161 NEXT 0.075 :INFO : DMIXM and Projections 0.295D-01 0.749D-01 :DIRP : |BROYD|= 0.247D-02 |PRATT|= 0.212D-03 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.145D-01 |PRATT|= 0.131D-02 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899569 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.866 0.000 0.000 -84.866 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.866 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 1.96063 *10**21 V / m**2 V20 TOT/SRF= 1.69795 -0.02492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98031 0.00000 0.00000 -0.98031 0.00000 0.00000 0.00000 -0.98031 0.00000 0.00000 -0.98031 0.00000 0.00000 0.00000 1.96063 0.00000 0.00000 1.96063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.66976 *10**21 V / m**2 V20 TOT/SRF= 2.31208 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33488 0.00000 0.00000 -1.33488 0.00000 0.00000 0.00000 -1.33488 0.00000 0.00000 -1.33488 0.00000 0.00000 0.00000 2.66976 0.00000 0.00000 2.66976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81522 *10**21 V / m**2 V20 TOT/SRF= -0.70600 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40761 0.00000 0.00000 0.40761 0.00000 0.00000 0.00000 0.40761 0.00000 0.00000 0.40761 0.00000 0.00000 0.00000 -0.81522 0.00000 0.00000 -0.81522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.291 0.000 0.000 -347.291 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340778E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920211E-02 :DEN : DENSITY INTEGRALS = -6541.700590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74711 -0.08482 -0.66229 v5,v5c,v5x -0.74711 -0.08482 -0.66229 :VZERY:v0,v0c,v0x -1.76206 -0.99545 -0.76661 v5,v5c,v5x -1.76206 -0.99545 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252686 -3.4252686 -3.4187771 -3.4187771 -3.4186744 :EIG00006: -3.4172370 -2.4780869 -2.0549859 -2.0549859 -2.0548659 :EIG00011: -2.0548659 -2.0548122 -2.0539466 -2.0535177 -2.0534803 :EIG00016: -2.0526745 -2.0524148 -1.0823917 -1.0823917 -1.0811848 :EIG00021: -0.3962690 -0.2536185 0.0990322 0.2382612 0.2509609 :EIG00026: 0.2509609 0.3006178 0.3412552 0.3412552 0.4098005 :EIG00031: 0.4167354 0.4627689 0.4817660 0.4817660 0.5102019 :EIG00036: 0.6163840 0.6657265 0.6657265 0.7163227 0.7706510 :EIG00041: 0.8425570 0.8547480 0.8591632 0.8878438 0.8878438 :EIG00046: 0.9090483 1.1133733 1.1964216 1.1964216 1.2129593 :EIG00051: 1.2538940 1.2538940 1.4579059 1.4732001 1.4738488 :EIG00056: 1.4738488 1.4876845 1.5586707 1.6444079 1.6869699 :EIG00061: 1.8240905 1.8338984 1.8985441 1.8985441 1.9211404 :EIG00066: 1.9211404 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250961 0.282360 2.00000000 :BAN00027: 27 0.263064 0.309251 2.00000000 :BAN00028: 28 0.294238 0.341255 2.00000000 :BAN00029: 29 0.314082 0.374173 2.00000000 :BAN00030: 30 0.349149 0.414344 2.00000000 :BAN00031: 31 0.353546 0.462893 2.00000000 :BAN00032: 32 0.396195 0.470872 2.00000000 :BAN00033: 33 0.402936 0.485090 1.96457394 :BAN00034: 34 0.427673 0.515580 1.74929574 :BAN00035: 35 0.441752 0.567764 0.27605069 :BAN00036: 36 0.465370 0.631896 0.01006801 :BAN00037: 37 0.529048 0.673294 0.00000000 :BAN00038: 38 0.533974 0.737211 0.00000000 :BAN00039: 39 0.675664 0.800634 0.00000000 :BAN00040: 40 0.728054 0.839289 0.00000000 :BAN00041: 41 0.789210 0.889507 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56662 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4673 6.2224 0.0310 2.1342 4.3331 0.0000 1.2474 1.3022 1.1684 2.5044 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3979 0.2528 6.1440 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.267082 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4921 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.4999 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.702196 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279848 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2858 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772337 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729443023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318401002 Ry :2S 001: 2S -59.244713517 Ry :2PP001: 2P* -50.946713297 Ry :2P 001: 2P -50.029308769 Ry :3S 001: 3S -5.913978264 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.265 0.000 0.000 263.265 :1S 002: 1S -860.157092535 Ry :2S 002: 2S -108.289780048 Ry :2PP002: 2P* -96.646289598 Ry :2P 002: 2P -93.959011201 Ry :3S 002: 3S -13.047862030 Ry :3PP002: 3P* -9.136871252 Ry :3P 002: 3P -8.767858895 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255628446 Ry :2S 003: 2S -29.454150167 Ry :2PP003: 2P* -23.783385486 Ry :2P 003: 2P -23.512316541 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009845 0.000000 14883.067462 14889.077307 :RTO002: 2 39.349907 0.000000 34991.526110 35030.876017 :RTO003: 3 61.081650 0.000000 6037.129594 6098.211244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898891 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899569 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000719 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001283 :DIS : CHARGE DISTANCE ( 0.0004276 for atom 1 spin 1) 0.0002254 :BIG check (qbig,qrms,qtot) 0.143D-03 0.198D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01530 DISTAN 0.0001074 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0003116 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.3329 Expected 0.0749 Next 0.2134 All 0.3256 :INFO : Bounds 0.590D-01 0.200D+00 0.469D+00 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.706 RED 0.333 PRED 0.075 NEXT 0.213 :INFO : DMIXM and Projections 0.590D-01 0.213D+00 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.145D-03 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.883D-03 |PRATT|= 0.852D-03 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899526 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992550 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.026 0.000 0.000 -84.026 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.026 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.026000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 1.97409 *10**21 V / m**2 V20 TOT/SRF= 1.70961 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98705 0.00000 0.00000 -0.98705 0.00000 0.00000 0.00000 -0.98705 0.00000 0.00000 -0.98705 0.00000 0.00000 0.00000 1.97409 0.00000 0.00000 1.97409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.67305 *10**21 V / m**2 V20 TOT/SRF= 2.31493 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33652 0.00000 0.00000 -1.33652 0.00000 0.00000 0.00000 -1.33652 0.00000 0.00000 -1.33652 0.00000 0.00000 0.00000 2.67305 0.00000 0.00000 2.67305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81535 *10**21 V / m**2 V20 TOT/SRF= -0.70611 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40767 0.00000 0.00000 0.40767 0.00000 0.00000 0.00000 0.40767 0.00000 0.00000 0.40767 0.00000 0.00000 0.00000 -0.81535 0.00000 0.00000 -0.81535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.259 0.000 0.000 -347.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152863E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152863E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920184E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920184E-02 :DEN : DENSITY INTEGRALS = -6541.700465 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74711 -0.08482 -0.66229 v5,v5c,v5x -0.74711 -0.08482 -0.66229 :VZERY:v0,v0c,v0x -1.76206 -0.99545 -0.76661 v5,v5c,v5x -1.76206 -0.99545 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252456 -3.4252456 -3.4187540 -3.4187540 -3.4187144 :EIG00006: -3.4172771 -2.4780866 -2.0549871 -2.0549871 -2.0548670 :EIG00011: -2.0548670 -2.0548135 -2.0539479 -2.0535189 -2.0534815 :EIG00016: -2.0526756 -2.0524159 -1.0823913 -1.0823913 -1.0811849 :EIG00021: -0.3962689 -0.2536192 0.0990334 0.2382783 0.2509541 :EIG00026: 0.2509541 0.3006441 0.3412516 0.3412516 0.4097816 :EIG00031: 0.4167132 0.4627985 0.4817596 0.4817596 0.5102315 :EIG00036: 0.6163803 0.6657194 0.6657194 0.7163213 0.7706559 :EIG00041: 0.8425567 0.8547554 0.8591625 0.8878450 0.8878450 :EIG00046: 0.9090391 1.1133648 1.1964263 1.1964263 1.2129589 :EIG00051: 1.2538954 1.2538954 1.4579048 1.4731973 1.4738460 :EIG00056: 1.4738460 1.4876880 1.5586746 1.6444074 1.6869656 :EIG00061: 1.8240846 1.8338996 1.8985480 1.8985480 1.9211374 :EIG00066: 1.9211374 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250954 0.282364 2.00000000 :BAN00027: 27 0.263078 0.309275 2.00000000 :BAN00028: 28 0.294242 0.341252 2.00000000 :BAN00029: 29 0.314091 0.374187 2.00000000 :BAN00030: 30 0.349157 0.414322 2.00000000 :BAN00031: 31 0.353542 0.462923 2.00000000 :BAN00032: 32 0.396198 0.470875 2.00000000 :BAN00033: 33 0.402936 0.485083 1.96456707 :BAN00034: 34 0.427664 0.515569 1.74936783 :BAN00035: 35 0.441743 0.567762 0.27601842 :BAN00036: 36 0.465373 0.631891 0.01004668 :BAN00037: 37 0.529053 0.673287 0.00000000 :BAN00038: 38 0.533979 0.737219 0.00000000 :BAN00039: 39 0.675666 0.800632 0.00000000 :BAN00040: 40 0.728053 0.839291 0.00000000 :BAN00041: 41 0.789208 0.889507 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56662 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4673 6.2224 0.0310 2.1342 4.3331 0.0000 1.2475 1.3020 1.1682 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3979 0.2528 6.1440 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.247218 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4921 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.4999 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.701864 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279845 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2858 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772396 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729412552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318411294 Ry :2S 001: 2S -59.244719439 Ry :2PP001: 2P* -50.946719848 Ry :2P 001: 2P -50.029315263 Ry :3S 001: 3S -5.913976470 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.253 0.000 0.000 263.253 :1S 002: 1S -860.157090804 Ry :2S 002: 2S -108.289778689 Ry :2PP002: 2P* -96.646288128 Ry :2P 002: 2P -93.959009745 Ry :3S 002: 3S -13.047863117 Ry :3PP002: 3P* -9.136872362 Ry :3P 002: 3P -8.767860055 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255633718 Ry :2S 003: 2S -29.454152499 Ry :2PP003: 2P* -23.783388139 Ry :2P 003: 2P -23.512319173 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009826 0.000000 14883.067841 14889.077667 :RTO002: 2 39.350016 0.000000 34991.526152 35030.876168 :RTO003: 3 61.081646 0.000000 6037.129631 6098.211277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000552 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001211 :DIS : CHARGE DISTANCE ( 0.0004249 for atom 1 spin 1) 0.0002163 :BIG check (qbig,qrms,qtot) 0.142D-03 0.195D-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 10.01530 DISTAN 0.0000929 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002759 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.8754 Expected 0.2134 Next 0.0851 All 0.8847 :INFO : Bounds 0.667D-01 0.200D+00 0.117D+01 0.667D-01 :DIRM : MEMORY 8/8 RESCALE 4.733 RED 0.875 PRED 0.213 NEXT 0.085 :INFO : DMIXM and Projections 0.667D-01 0.851D-01 :DIRP : |BROYD|= 0.727D-03 |PRATT|= 0.143D-03 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.365D-02 |PRATT|= 0.852D-03 ANGLE= 15.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899740 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.006 0.000 0.000 -84.006 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.006 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.006000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 2.02891 *10**21 V / m**2 V20 TOT/SRF= 1.75709 -0.02466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01446 0.00000 0.00000 -1.01446 0.00000 0.00000 0.00000 -1.01446 0.00000 0.00000 -1.01446 0.00000 0.00000 0.00000 2.02891 0.00000 0.00000 2.02891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.68237 *10**21 V / m**2 V20 TOT/SRF= 2.32300 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34119 0.00000 0.00000 -1.34119 0.00000 0.00000 0.00000 -1.34119 0.00000 0.00000 -1.34119 0.00000 0.00000 0.00000 2.68237 0.00000 0.00000 2.68237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81642 *10**21 V / m**2 V20 TOT/SRF= -0.70704 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40821 0.00000 0.00000 0.40821 0.00000 0.00000 0.00000 0.40821 0.00000 0.00000 0.40821 0.00000 0.00000 0.00000 -0.81642 0.00000 0.00000 -0.81642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.039 0.000 0.000 -348.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343299E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343299E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5921927E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5921927E-02 :DEN : DENSITY INTEGRALS = -6541.704094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08481 -0.08481 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74710 -0.08481 -0.66229 v5,v5c,v5x -0.74710 -0.08481 -0.66229 :VZERY:v0,v0c,v0x -1.76209 -0.99548 -0.76661 v5,v5c,v5x -1.76209 -0.99548 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251146 -3.4251146 -3.4188504 -3.4186227 -3.4186227 :EIG00006: -3.4174132 -2.4780971 -2.0549636 -2.0549636 -2.0548436 :EIG00011: -2.0548436 -2.0547898 -2.0539242 -2.0534966 -2.0534593 :EIG00016: -2.0526530 -2.0523933 -1.0823987 -1.0823987 -1.0811979 :EIG00021: -0.3962630 -0.2536142 0.0990485 0.2383559 0.2509381 :EIG00026: 0.2509381 0.3007690 0.3412453 0.3412453 0.4097254 :EIG00031: 0.4166416 0.4629470 0.4817474 0.4817474 0.5103839 :EIG00036: 0.6163751 0.6657134 0.6657134 0.7163158 0.7706941 :EIG00041: 0.8425564 0.8547923 0.8591611 0.8878440 0.8878440 :EIG00046: 0.9090050 1.1133287 1.1964496 1.1964496 1.2129741 :EIG00051: 1.2539046 1.2539046 1.4579002 1.4731885 1.4738429 :EIG00056: 1.4738429 1.4877030 1.5586967 1.6444123 1.6869563 :EIG00061: 1.8240543 1.8338945 1.8985659 1.8985659 1.9211211 :EIG00066: 1.9211211 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250938 0.282396 2.00000000 :BAN00027: 27 0.263140 0.309389 2.00000000 :BAN00028: 28 0.294269 0.341274 2.00000000 :BAN00029: 29 0.314150 0.374264 2.00000000 :BAN00030: 30 0.349198 0.414256 2.00000000 :BAN00031: 31 0.353533 0.463071 2.00000000 :BAN00032: 32 0.396234 0.470901 2.00000000 :BAN00033: 33 0.402955 0.485071 1.96454048 :BAN00034: 34 0.427649 0.515544 1.74963220 :BAN00035: 35 0.441728 0.567778 0.27586035 :BAN00036: 36 0.465406 0.631881 0.00996696 :BAN00037: 37 0.529097 0.673280 0.00000000 :BAN00038: 38 0.534026 0.737267 0.00000000 :BAN00039: 39 0.675691 0.800622 0.00000000 :BAN00040: 40 0.728060 0.839310 0.00000000 :BAN00041: 41 0.789209 0.889506 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130483 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4673 6.2222 0.0310 2.1343 4.3331 0.0000 1.2481 1.3010 1.1677 2.5055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3980 0.2528 6.1439 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.163476 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4921 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.4999 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.700806 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2858 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772470 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728036991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318334831 Ry :2S 001: 2S -59.244647453 Ry :2PP001: 2P* -50.946646728 Ry :2P 001: 2P -50.029242252 Ry :3S 001: 3S -5.913932035 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.687 0.000 0.000 263.687 :1S 002: 1S -860.157049906 Ry :2S 002: 2S -108.289741261 Ry :2PP002: 2P* -96.646249960 Ry :2P 002: 2P -93.958971669 Ry :3S 002: 3S -13.047838748 Ry :3PP002: 3P* -9.136848177 Ry :3P 002: 3P -8.767836150 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255706971 Ry :2S 003: 2S -29.454197468 Ry :2PP003: 2P* -23.783436238 Ry :2P 003: 2P -23.512367069 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009942 0.000000 14883.069198 14889.079139 :RTO002: 2 39.350063 0.000000 34991.526899 35030.876962 :RTO003: 3 61.081846 0.000000 6037.129978 6098.211824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899740 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000584 :DIS : CHARGE DISTANCE ( 0.0001808 for atom 1 spin 1) 0.0000949 :BIG check (qbig,qrms,qtot) 0.603D-04 0.838D-04 0.949D-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 10.01544 DISTAN 0.0000367 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0001073 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.3918 Expected 0.0851 Next 0.1211 All 0.3890 :INFO : Bounds 0.133D+00 0.200D+00 0.826D+00 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 4.757 RED 0.392 PRED 0.085 NEXT 0.121 :INFO : DMIXM and Projections 0.133D+00 0.121D+00 :DIRP : |BROYD|= 0.268D-03 |PRATT|= 0.113D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.663D-03 ANGLE= 16.9 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899852 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992523 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.352 0.000 0.000 -84.352 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.352 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.352000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.04688 *10**21 V / m**2 V20 TOT/SRF= 1.77265 -0.02461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02344 0.00000 0.00000 -1.02344 0.00000 0.00000 0.00000 -1.02344 0.00000 0.00000 -1.02344 0.00000 0.00000 0.00000 2.04688 0.00000 0.00000 2.04688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.68505 *10**21 V / m**2 V20 TOT/SRF= 2.32532 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34252 0.00000 0.00000 -1.34252 0.00000 0.00000 0.00000 -1.34252 0.00000 0.00000 -1.34252 0.00000 0.00000 0.00000 2.68505 0.00000 0.00000 2.68505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81690 *10**21 V / m**2 V20 TOT/SRF= -0.70745 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40845 0.00000 0.00000 0.40845 0.00000 0.00000 0.00000 0.40845 0.00000 0.00000 0.40845 0.00000 0.00000 0.00000 -0.81690 0.00000 0.00000 -0.81690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.422 0.000 0.000 -348.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923231E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923231E-02 :DEN : DENSITY INTEGRALS = -6541.705504 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66229 v5,v5c,v5x -0.74709 -0.08480 -0.66229 :VZERY:v0,v0c,v0x -1.76209 -0.99548 -0.76661 v5,v5c,v5x -1.76209 -0.99548 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250643 -3.4250643 -3.4188957 -3.4185722 -3.4185722 :EIG00006: -3.4174586 -2.4780986 -2.0549576 -2.0549576 -2.0548375 :EIG00011: -2.0548375 -2.0547836 -2.0539181 -2.0534908 -2.0534534 :EIG00016: -2.0526471 -2.0523874 -1.0823997 -1.0823997 -1.0811994 :EIG00021: -0.3962613 -0.2536126 0.0990534 0.2383835 0.2509337 :EIG00026: 0.2509337 0.3008150 0.3412438 0.3412438 0.4097079 :EIG00031: 0.4166188 0.4630020 0.4817447 0.4817447 0.5104413 :EIG00036: 0.6163756 0.6657132 0.6657132 0.7163144 0.7707082 :EIG00041: 0.8425575 0.8548064 0.8591630 0.8878452 0.8878452 :EIG00046: 0.9089935 1.1133173 1.1964578 1.1964578 1.2129805 :EIG00051: 1.2539075 1.2539075 1.4578981 1.4731861 1.4738428 :EIG00056: 1.4738428 1.4877084 1.5587058 1.6444153 1.6869553 :EIG00061: 1.8240444 1.8338926 1.8985726 1.8985726 1.9211163 :EIG00066: 1.9211163 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250934 0.282408 2.00000000 :BAN00027: 27 0.263162 0.309431 2.00000000 :BAN00028: 28 0.294279 0.341290 2.00000000 :BAN00029: 29 0.314176 0.374293 2.00000000 :BAN00030: 30 0.349214 0.414234 2.00000000 :BAN00031: 31 0.353531 0.463126 2.00000000 :BAN00032: 32 0.396249 0.470912 2.00000000 :BAN00033: 33 0.402964 0.485068 1.96453416 :BAN00034: 34 0.427646 0.515537 1.74973225 :BAN00035: 35 0.441725 0.567786 0.27580797 :BAN00036: 36 0.465418 0.631880 0.00994551 :BAN00037: 37 0.529115 0.673279 0.00000000 :BAN00038: 38 0.534045 0.737285 0.00000000 :BAN00039: 39 0.675700 0.800621 0.00000000 :BAN00040: 40 0.728064 0.839318 0.00000000 :BAN00041: 41 0.789211 0.889507 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56666 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2482 1.3007 1.1675 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3980 0.2528 6.1438 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.133487 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4921 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0646 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.700260 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279882 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2858 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727503221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318294351 Ry :2S 001: 2S -59.244612514 Ry :2PP001: 2P* -50.946610815 Ry :2P 001: 2P -50.029206430 Ry :3S 001: 3S -5.913912446 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.886 0.000 0.000 263.886 :1S 002: 1S -860.157042225 Ry :2S 002: 2S -108.289733800 Ry :2PP002: 2P* -96.646242442 Ry :2P 002: 2P -93.958964154 Ry :3S 002: 3S -13.047832541 Ry :3PP002: 3P* -9.136841986 Ry :3P 002: 3P -8.767829986 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255732306 Ry :2S 003: 2S -29.454211761 Ry :2PP003: 2P* -23.783451721 Ry :2P 003: 2P -23.512382473 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010000 0.000000 14883.070115 14889.080115 :RTO002: 2 39.350087 0.000000 34991.527618 35030.877705 :RTO003: 3 61.081895 0.000000 6037.130107 6098.212001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899852 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0000747 for atom 1 spin 1) 0.0000448 :BIG check (qbig,qrms,qtot) 0.249D-04 0.361D-04 0.448D-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 10.01552 DISTAN 0.0000193 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000459 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.4795 Expected 0.1211 Next 0.2088 All 0.4317 :INFO : Bounds 0.267D+00 0.200D+00 0.479D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.113 RED 0.479 PRED 0.121 NEXT 0.209 :INFO : DMIXM and Projections 0.200D+00 0.209D+00 :DIRP : |BROYD|= 0.227D-03 |PRATT|= 0.961D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.430D-03 ANGLE= 21.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899841 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798815 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.536 0.000 0.000 -84.536 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.536 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.536000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05814 *10**21 V / m**2 V20 TOT/SRF= 1.78240 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02907 0.00000 0.00000 -1.02907 0.00000 0.00000 0.00000 -1.02907 0.00000 0.00000 -1.02907 0.00000 0.00000 0.00000 2.05814 0.00000 0.00000 2.05814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.68867 *10**21 V / m**2 V20 TOT/SRF= 2.32846 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34434 0.00000 0.00000 -1.34434 0.00000 0.00000 0.00000 -1.34434 0.00000 0.00000 -1.34434 0.00000 0.00000 0.00000 2.68867 0.00000 0.00000 2.68867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81718 *10**21 V / m**2 V20 TOT/SRF= -0.70770 -0.04042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40859 0.00000 0.00000 0.40859 0.00000 0.00000 0.00000 0.40859 0.00000 0.00000 0.40859 0.00000 0.00000 0.00000 -0.81718 0.00000 0.00000 -0.81718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.318 0.000 0.000 -348.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923717E-02 :DEN : DENSITY INTEGRALS = -6541.705319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66229 v5,v5c,v5x -0.74709 -0.08480 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250329 -3.4250329 -3.4189332 -3.4185406 -3.4185406 :EIG00006: -3.4174961 -2.4780960 -2.0549650 -2.0549650 -2.0548449 :EIG00011: -2.0548449 -2.0547913 -2.0539257 -2.0534977 -2.0534604 :EIG00016: -2.0526540 -2.0523943 -1.0823969 -1.0823969 -1.0811975 :EIG00021: -0.3962618 -0.2536138 0.0990542 0.2384022 0.2509286 :EIG00026: 0.2509286 0.3008469 0.3412412 0.3412412 0.4096917 :EIG00031: 0.4165995 0.4630383 0.4817406 0.4817406 0.5104794 :EIG00036: 0.6163752 0.6657085 0.6657085 0.7163130 0.7707139 :EIG00041: 0.8425596 0.8548149 0.8591644 0.8878482 0.8878482 :EIG00046: 0.9089849 1.1133099 1.1964625 1.1964625 1.2129807 :EIG00051: 1.2539089 1.2539089 1.4578967 1.4731834 1.4738407 :EIG00056: 1.4738407 1.4877119 1.5587116 1.6444168 1.6869540 :EIG00061: 1.8240377 1.8338925 1.8985774 1.8985774 1.9211137 :EIG00066: 1.9211137 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250929 0.282414 2.00000000 :BAN00027: 27 0.263177 0.309461 2.00000000 :BAN00028: 28 0.294284 0.341300 2.00000000 :BAN00029: 29 0.314195 0.374312 2.00000000 :BAN00030: 30 0.349224 0.414216 2.00000000 :BAN00031: 31 0.353529 0.463163 2.00000000 :BAN00032: 32 0.396256 0.470917 2.00000000 :BAN00033: 33 0.402968 0.485064 1.96452113 :BAN00034: 34 0.427640 0.515528 1.74979425 :BAN00035: 35 0.441719 0.567787 0.27575866 :BAN00036: 36 0.465423 0.631878 0.00992917 :BAN00037: 37 0.529125 0.673275 0.00000000 :BAN00038: 38 0.534056 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800619 0.00000000 :BAN00040: 40 0.728067 0.839323 0.00000000 :BAN00041: 41 0.789211 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56666 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2484 1.3004 1.1674 2.5060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3980 0.2528 6.1437 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.111851 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0201 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0646 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.699558 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279880 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2858 0.3349 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772561 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727441340 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.915175646 = 26.2644967008 sum_i Sigma_oo(i)*n(i)/2= 82.4879686798 *n/2= 82.4777451086 :EORB -0.670685399318 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318289217 Ry :2S 001: 2S -59.244604409 Ry :2PP001: 2P* -50.946603035 Ry :2P 001: 2P -50.029198622 Ry :3S 001: 3S -5.913903629 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.817 0.000 0.000 263.817 :1S 002: 1S -860.157057338 Ry :2S 002: 2S -108.289746777 Ry :2PP002: 2P* -96.646255814 Ry :2P 002: 2P -93.958977471 Ry :3S 002: 3S -13.047840227 Ry :3PP002: 3P* -9.136849608 Ry :3P 002: 3P -8.767837504 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255737931 Ry :2S 003: 2S -29.454213539 Ry :2PP003: 2P* -23.783453914 Ry :2P 003: 2P -23.512384638 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010005 0.000000 14883.070750 14889.080755 :RTO002: 2 39.350249 0.000000 34991.528173 35030.878422 :RTO003: 3 61.081883 0.000000 6037.130146 6098.212029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294765 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899841 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798815 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0000260 for atom 1 spin 1) 0.0000156 :BIG check (qbig,qrms,qtot) 0.868D-05 0.129D-04 0.156D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01555 DISTAN 0.0000086 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000065 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.3328 Expected 0.2088 Next 0.7027 All 0.1654 :INFO : Bounds 0.400D+00 0.200D+00 0.142D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 4.496 RED 0.333 PRED 0.209 NEXT 0.703 :INFO : DMIXM and Projections 0.142D+00 0.703D+00 :DIRP : |BROYD|= 0.830D-04 |PRATT|= 0.270D-04 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.503D-04 ANGLE= 21.4 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.501 0.000 0.000 -84.501 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.501 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05535 *10**21 V / m**2 V20 TOT/SRF= 1.77998 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02767 0.00000 0.00000 -1.02767 0.00000 0.00000 0.00000 -1.02767 0.00000 0.00000 -1.02767 0.00000 0.00000 0.00000 2.05535 0.00000 0.00000 2.05535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69015 *10**21 V / m**2 V20 TOT/SRF= 2.32974 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34507 0.00000 0.00000 -1.34507 0.00000 0.00000 0.00000 -1.34507 0.00000 0.00000 -1.34507 0.00000 0.00000 0.00000 2.69015 0.00000 0.00000 2.69015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81747 *10**21 V / m**2 V20 TOT/SRF= -0.70795 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40873 0.00000 0.00000 0.40873 0.00000 0.00000 0.00000 0.40873 0.00000 0.00000 0.40873 0.00000 0.00000 0.00000 -0.81747 0.00000 0.00000 -0.81747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.294 0.000 0.000 -348.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151382E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151382E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924261E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924261E-02 :DEN : DENSITY INTEGRALS = -6541.705185 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66229 v5,v5c,v5x -0.74709 -0.08480 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250289 -3.4250289 -3.4189301 -3.4185366 -3.4185366 :EIG00006: -3.4174931 -2.4780966 -2.0549686 -2.0549686 -2.0548485 :EIG00011: -2.0548485 -2.0547951 -2.0539295 -2.0535006 -2.0534633 :EIG00016: -2.0526569 -2.0523972 -1.0823975 -1.0823975 -1.0811978 :EIG00021: -0.3962621 -0.2536140 0.0990537 0.2384031 0.2509302 :EIG00026: 0.2509302 0.3008493 0.3412422 0.3412422 0.4096939 :EIG00031: 0.4166023 0.4630415 0.4817424 0.4817424 0.5104828 :EIG00036: 0.6163762 0.6657098 0.6657098 0.7163131 0.7707140 :EIG00041: 0.8425592 0.8548159 0.8591647 0.8878482 0.8878482 :EIG00046: 0.9089857 1.1133104 1.1964625 1.1964625 1.2129806 :EIG00051: 1.2539086 1.2539086 1.4578965 1.4731837 1.4738410 :EIG00056: 1.4738410 1.4877121 1.5587123 1.6444178 1.6869549 :EIG00061: 1.8240380 1.8338923 1.8985774 1.8985774 1.9211137 :EIG00066: 1.9211137 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282415 2.00000000 :BAN00027: 27 0.263177 0.309463 2.00000000 :BAN00028: 28 0.294285 0.341302 2.00000000 :BAN00029: 29 0.314197 0.374314 2.00000000 :BAN00030: 30 0.349226 0.414219 2.00000000 :BAN00031: 31 0.353530 0.463166 2.00000000 :BAN00032: 32 0.396258 0.470917 2.00000000 :BAN00033: 33 0.402970 0.485066 1.96451765 :BAN00034: 34 0.427643 0.515529 1.74978697 :BAN00035: 35 0.441722 0.567789 0.27575189 :BAN00036: 36 0.465423 0.631880 0.00993341 :BAN00037: 37 0.529127 0.673276 0.00000000 :BAN00038: 38 0.534058 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800619 0.00000000 :BAN00040: 40 0.728068 0.839323 0.00000000 :BAN00041: 41 0.789212 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2202 0.0310 2.1344 4.3331 0.0000 1.2469 1.2947 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.955449 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653901 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767320 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724558074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318283602 Ry :2S 001: 2S -59.244599222 Ry :2PP001: 2P* -50.946597754 Ry :2P 001: 2P -50.029193350 Ry :3S 001: 3S -5.913899742 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.787 0.000 0.000 263.787 :1S 002: 1S -860.157066552 Ry :2S 002: 2S -108.289754477 Ry :2PP002: 2P* -96.646263801 Ry :2P 002: 2P -93.958985419 Ry :3S 002: 3S -13.047843923 Ry :3PP002: 3P* -9.136853258 Ry :3P 002: 3P -8.767841075 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255743241 Ry :2S 003: 2S -29.454217078 Ry :2PP003: 2P* -23.783457643 Ry :2P 003: 2P -23.512388354 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010621 0.000000 14883.071119 14889.081741 :RTO002: 2 39.356676 0.000000 34991.528569 35030.885245 :RTO003: 3 61.082562 0.000000 6037.130160 6098.212722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007771 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003223 :DIS : CHARGE DISTANCE ( 0.0011719 for atom 1 spin 1) 0.0008440 :BIG check (qbig,qrms,qtot) 0.391D-03 0.637D-03 0.844D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01557 DISTAN 0.0002220 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004473 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 51.6483 Expected 0.7027 Next 0.0178 All 59.5357 :INFO : Bounds 0.712D-01 0.200D+00 0.561D+01 0.712D-01 :DIRM : MEMORY 8/8 RESCALE 4.437 RED 51.648 PRED 0.703 NEXT 0.018 :INFO : DMIXM and Projections 0.712D-01 0.178D-01 :DIRP : |BROYD|= 0.966D-04 |PRATT|= 0.341D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.149D-02 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899837 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.507 0.000 0.000 -84.507 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.507 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05823 *10**21 V / m**2 V20 TOT/SRF= 1.78248 -0.02456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02911 0.00000 0.00000 -1.02911 0.00000 0.00000 0.00000 -1.02911 0.00000 0.00000 -1.02911 0.00000 0.00000 0.00000 2.05823 0.00000 0.00000 2.05823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.68855 *10**21 V / m**2 V20 TOT/SRF= 2.32835 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34427 0.00000 0.00000 -1.34427 0.00000 0.00000 0.00000 -1.34427 0.00000 0.00000 -1.34427 0.00000 0.00000 0.00000 2.68855 0.00000 0.00000 2.68855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81713 *10**21 V / m**2 V20 TOT/SRF= -0.70765 -0.04042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40856 0.00000 0.00000 0.40856 0.00000 0.00000 0.00000 0.40856 0.00000 0.00000 0.40856 0.00000 0.00000 0.00000 -0.81713 0.00000 0.00000 -0.81713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.299 0.000 0.000 -348.299 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344075E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344075E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923578E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923578E-02 :DEN : DENSITY INTEGRALS = -6541.705403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66229 v5,v5c,v5x -0.74709 -0.08480 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250330 -3.4250330 -3.4189318 -3.4185408 -3.4185408 :EIG00006: -3.4174948 -2.4780964 -2.0549642 -2.0549642 -2.0548441 :EIG00011: -2.0548441 -2.0547904 -2.0539249 -2.0534970 -2.0534596 :EIG00016: -2.0526532 -2.0523935 -1.0823972 -1.0823972 -1.0811981 :EIG00021: -0.3962617 -0.2536136 0.0990543 0.2384023 0.2509290 :EIG00026: 0.2509290 0.3008468 0.3412415 0.3412415 0.4096923 :EIG00031: 0.4166003 0.4630381 0.4817410 0.4817410 0.5104791 :EIG00036: 0.6163748 0.6657087 0.6657087 0.7163129 0.7707139 :EIG00041: 0.8425593 0.8548149 0.8591639 0.8878479 0.8878479 :EIG00046: 0.9089852 1.1133100 1.1964626 1.1964626 1.2129807 :EIG00051: 1.2539091 1.2539091 1.4578969 1.4731834 1.4738407 :EIG00056: 1.4738407 1.4877119 1.5587115 1.6444167 1.6869537 :EIG00061: 1.8240377 1.8338925 1.8985773 1.8985773 1.9211137 :EIG00066: 1.9211137 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250929 0.282414 2.00000000 :BAN00027: 27 0.263177 0.309460 2.00000000 :BAN00028: 28 0.294284 0.341301 2.00000000 :BAN00029: 29 0.314195 0.374312 2.00000000 :BAN00030: 30 0.349224 0.414217 2.00000000 :BAN00031: 31 0.353529 0.463163 2.00000000 :BAN00032: 32 0.396256 0.470917 2.00000000 :BAN00033: 33 0.402968 0.485064 1.96451893 :BAN00034: 34 0.427641 0.515528 1.74978731 :BAN00035: 35 0.441720 0.567787 0.27575580 :BAN00036: 36 0.465423 0.631878 0.00992864 :BAN00037: 37 0.529125 0.673275 0.00000000 :BAN00038: 38 0.534056 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800619 0.00000000 :BAN00040: 40 0.728067 0.839322 0.00000000 :BAN00041: 41 0.789211 0.889508 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2948 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.956168 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.654161 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767283 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724544142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318289122 Ry :2S 001: 2S -59.244603968 Ry :2PP001: 2P* -50.946602637 Ry :2P 001: 2P -50.029198220 Ry :3S 001: 3S -5.913903280 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.810 0.000 0.000 263.810 :1S 002: 1S -860.157055213 Ry :2S 002: 2S -108.289744989 Ry :2PP002: 2P* -96.646253962 Ry :2P 002: 2P -93.958975628 Ry :3S 002: 3S -13.047839361 Ry :3PP002: 3P* -9.136848754 Ry :3P 002: 3P -8.767836669 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255737371 Ry :2S 003: 2S -29.454213475 Ry :2PP003: 2P* -23.783453801 Ry :2P 003: 2P -23.512384528 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010614 0.000000 14883.070629 14889.081243 :RTO002: 2 39.356645 0.000000 34991.528069 35030.884714 :RTO003: 3 61.082551 0.000000 6037.130141 6098.212692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785337 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908205 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899837 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011576 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007763 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003219 :DIS : CHARGE DISTANCE ( 0.0011576 for atom 1 spin 1) 0.0008379 :BIG check (qbig,qrms,qtot) 0.386D-03 0.632D-03 0.838D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01554 DISTAN 0.0002209 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004445 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9944 Expected 0.0178 Next 0.0092 All 0.9937 :INFO : Bounds 0.716D-01 0.200D+00 0.109D+02 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 0.994 PRED 0.018 NEXT 0.009 :INFO : DMIXM and Projections 0.716D-01 0.919D-02 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.337D-03 ANGLE= 106.5 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.149D-02 ANGLE= 107.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798825 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.489 0.000 0.000 -84.489 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.489 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.489000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05444 *10**21 V / m**2 V20 TOT/SRF= 1.77920 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02722 0.00000 0.00000 -1.02722 0.00000 0.00000 0.00000 -1.02722 0.00000 0.00000 -1.02722 0.00000 0.00000 0.00000 2.05444 0.00000 0.00000 2.05444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69068 *10**21 V / m**2 V20 TOT/SRF= 2.33020 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34534 0.00000 0.00000 -1.34534 0.00000 0.00000 0.00000 -1.34534 0.00000 0.00000 -1.34534 0.00000 0.00000 0.00000 2.69068 0.00000 0.00000 2.69068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81752 *10**21 V / m**2 V20 TOT/SRF= -0.70800 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40876 0.00000 0.00000 0.40876 0.00000 0.00000 0.00000 0.40876 0.00000 0.00000 0.40876 0.00000 0.00000 0.00000 -0.81752 0.00000 0.00000 -0.81752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.236 0.000 0.000 -348.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924295E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924295E-02 :DEN : DENSITY INTEGRALS = -6541.704997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66229 v5,v5c,v5x -0.74709 -0.08480 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250308 -3.4250308 -3.4189306 -3.4185386 -3.4185386 :EIG00006: -3.4174935 -2.4780968 -2.0549695 -2.0549695 -2.0548494 :EIG00011: -2.0548494 -2.0547960 -2.0539305 -2.0535014 -2.0534640 :EIG00016: -2.0526577 -2.0523980 -1.0823978 -1.0823978 -1.0811979 :EIG00021: -0.3962622 -0.2536141 0.0990532 0.2384025 0.2509299 :EIG00026: 0.2509299 0.3008482 0.3412421 0.3412421 0.4096933 :EIG00031: 0.4166019 0.4630399 0.4817420 0.4817420 0.5104809 :EIG00036: 0.6163758 0.6657090 0.6657090 0.7163132 0.7707132 :EIG00041: 0.8425586 0.8548155 0.8591643 0.8878481 0.8878481 :EIG00046: 0.9089859 1.1133105 1.1964623 1.1964623 1.2129798 :EIG00051: 1.2539084 1.2539084 1.4578966 1.4731837 1.4738406 :EIG00056: 1.4738406 1.4877121 1.5587120 1.6444177 1.6869545 :EIG00061: 1.8240384 1.8338927 1.8985772 1.8985772 1.9211138 :EIG00066: 1.9211138 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282414 2.00000000 :BAN00027: 27 0.263177 0.309462 2.00000000 :BAN00028: 28 0.294285 0.341302 2.00000000 :BAN00029: 29 0.314196 0.374313 2.00000000 :BAN00030: 30 0.349225 0.414219 2.00000000 :BAN00031: 31 0.353530 0.463164 2.00000000 :BAN00032: 32 0.396257 0.470916 2.00000000 :BAN00033: 33 0.402970 0.485065 1.96451723 :BAN00034: 34 0.427642 0.515529 1.74978564 :BAN00035: 35 0.441721 0.567788 0.27575276 :BAN00036: 36 0.465422 0.631879 0.00993320 :BAN00037: 37 0.529126 0.673275 0.00000000 :BAN00038: 38 0.534057 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800619 0.00000000 :BAN00040: 40 0.728068 0.839323 0.00000000 :BAN00041: 41 0.789211 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2947 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.955913 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653876 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767339 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724608106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318289435 Ry :2S 001: 2S -59.244603947 Ry :2PP001: 2P* -50.946602661 Ry :2P 001: 2P -50.029198239 Ry :3S 001: 3S -5.913901372 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.752 0.000 0.000 263.752 :1S 002: 1S -860.157067588 Ry :2S 002: 2S -108.289755411 Ry :2PP002: 2P* -96.646264747 Ry :2P 002: 2P -93.958986363 Ry :3S 002: 3S -13.047844790 Ry :3PP002: 3P* -9.136854121 Ry :3P 002: 3P -8.767841937 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255742796 Ry :2S 003: 2S -29.454217031 Ry :2PP003: 2P* -23.783457553 Ry :2P 003: 2P -23.512388266 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010612 0.000000 14883.071205 14889.081817 :RTO002: 2 39.356685 0.000000 34991.528591 35030.885275 :RTO003: 3 61.082561 0.000000 6037.130153 6098.212714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908268 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798825 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003217 :DIS : CHARGE DISTANCE ( 0.0011709 for atom 1 spin 1) 0.0008438 :BIG check (qbig,qrms,qtot) 0.390D-03 0.637D-03 0.844D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01556 DISTAN 0.0002229 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004471 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 1.0074 Expected 0.0092 Next 0.0096 All 1.0059 :INFO : Bounds 0.712D-01 0.200D+00 0.104D+02 0.712D-01 :DIRM : MEMORY 8/8 RESCALE 4.291 RED 1.007 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.712D-01 0.965D-02 :DIRP : |BROYD|= 0.634D-04 |PRATT|= 0.332D-03 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.149D-02 ANGLE= 111.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899841 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995764 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.484 0.000 0.000 -84.484 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.484 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05338 *10**21 V / m**2 V20 TOT/SRF= 1.77828 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02669 0.00000 0.00000 -1.02669 0.00000 0.00000 0.00000 -1.02669 0.00000 0.00000 -1.02669 0.00000 0.00000 0.00000 2.05338 0.00000 0.00000 2.05338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69147 *10**21 V / m**2 V20 TOT/SRF= 2.33088 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34573 0.00000 0.00000 -1.34573 0.00000 0.00000 0.00000 -1.34573 0.00000 0.00000 -1.34573 0.00000 0.00000 0.00000 2.69147 0.00000 0.00000 2.69147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81770 *10**21 V / m**2 V20 TOT/SRF= -0.70815 -0.04044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40885 0.00000 0.00000 0.40885 0.00000 0.00000 0.00000 0.40885 0.00000 0.00000 0.40885 0.00000 0.00000 0.00000 -0.81770 0.00000 0.00000 -0.81770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.271 0.000 0.000 -348.271 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924739E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924739E-02 :DEN : DENSITY INTEGRALS = -6541.704941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66228 v5,v5c,v5x -0.74709 -0.08480 -0.66228 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250297 -3.4250297 -3.4189311 -3.4185374 -3.4185374 :EIG00006: -3.4174940 -2.4780968 -2.0549705 -2.0549705 -2.0548504 :EIG00011: -2.0548504 -2.0547971 -2.0539315 -2.0535020 -2.0534646 :EIG00016: -2.0526583 -2.0523986 -1.0823982 -1.0823982 -1.0811971 :EIG00021: -0.3962623 -0.2536142 0.0990527 0.2384031 0.2509303 :EIG00026: 0.2509303 0.3008491 0.3412424 0.3412424 0.4096933 :EIG00031: 0.4166021 0.4630412 0.4817423 0.4817423 0.5104820 :EIG00036: 0.6163758 0.6657088 0.6657088 0.7163135 0.7707131 :EIG00041: 0.8425579 0.8548163 0.8591648 0.8878483 0.8878483 :EIG00046: 0.9089860 1.1133105 1.1964625 1.1964625 1.2129796 :EIG00051: 1.2539081 1.2539081 1.4578964 1.4731840 1.4738407 :EIG00056: 1.4738407 1.4877124 1.5587124 1.6444179 1.6869545 :EIG00061: 1.8240393 1.8338934 1.8985771 1.8985771 1.9211141 :EIG00066: 1.9211141 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282414 2.00000000 :BAN00027: 27 0.263177 0.309463 2.00000000 :BAN00028: 28 0.294285 0.341302 2.00000000 :BAN00029: 29 0.314196 0.374314 2.00000000 :BAN00030: 30 0.349226 0.414219 2.00000000 :BAN00031: 31 0.353531 0.463166 2.00000000 :BAN00032: 32 0.396257 0.470917 2.00000000 :BAN00033: 33 0.402970 0.485065 1.96451725 :BAN00034: 34 0.427642 0.515529 1.74978825 :BAN00035: 35 0.441722 0.567788 0.27575305 :BAN00036: 36 0.465422 0.631879 0.00993482 :BAN00037: 37 0.529126 0.673275 0.00000000 :BAN00038: 38 0.534057 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800620 0.00000000 :BAN00040: 40 0.728068 0.839323 0.00000000 :BAN00041: 41 0.789211 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2947 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.955404 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653767 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767360 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724609708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318289089 Ry :2S 001: 2S -59.244604532 Ry :2PP001: 2P* -50.946603145 Ry :2P 001: 2P -50.029198733 Ry :3S 001: 3S -5.913900781 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.761 0.000 0.000 263.761 :1S 002: 1S -860.157069003 Ry :2S 002: 2S -108.289756613 Ry :2PP002: 2P* -96.646265976 Ry :2P 002: 2P -93.958987587 Ry :3S 002: 3S -13.047845736 Ry :3PP002: 3P* -9.136855055 Ry :3P 002: 3P -8.767842862 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255744199 Ry :2S 003: 2S -29.454217693 Ry :2PP003: 2P* -23.783458280 Ry :2P 003: 2P -23.512388988 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010608 0.000000 14883.071576 14889.082184 :RTO002: 2 39.356696 0.000000 34991.528826 35030.885522 :RTO003: 3 61.082557 0.000000 6037.130157 6098.212714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899841 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003225 :DIS : CHARGE DISTANCE ( 0.0011771 for atom 1 spin 1) 0.0008470 :BIG check (qbig,qrms,qtot) 0.392D-03 0.639D-03 0.847D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01558 DISTAN 0.0002242 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004490 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 1.0050 Expected 0.0096 Next 0.0071 All 1.0044 :INFO : Bounds 0.709D-01 0.200D+00 0.141D+02 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 4.213 RED 1.005 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.709D-01 0.708D-02 :DIRP : |BROYD|= 0.522D-04 |PRATT|= 0.326D-03 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.149D-02 ANGLE= 89.7 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798815 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.510 0.000 0.000 -84.510 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.510 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.510000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05290 *10**21 V / m**2 V20 TOT/SRF= 1.77787 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02645 0.00000 0.00000 -1.02645 0.00000 0.00000 0.00000 -1.02645 0.00000 0.00000 -1.02645 0.00000 0.00000 0.00000 2.05290 0.00000 0.00000 2.05290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69186 *10**21 V / m**2 V20 TOT/SRF= 2.33122 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34593 0.00000 0.00000 -1.34593 0.00000 0.00000 0.00000 -1.34593 0.00000 0.00000 -1.34593 0.00000 0.00000 0.00000 2.69186 0.00000 0.00000 2.69186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81775 *10**21 V / m**2 V20 TOT/SRF= -0.70819 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40887 0.00000 0.00000 0.40887 0.00000 0.00000 0.00000 0.40887 0.00000 0.00000 0.40887 0.00000 0.00000 0.00000 -0.81775 0.00000 0.00000 -0.81775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.215 0.000 0.000 -348.215 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344480E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344480E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924491E-02 :DEN : DENSITY INTEGRALS = -6541.704919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66229 v5,v5c,v5x -0.74709 -0.08480 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250306 -3.4250306 -3.4189305 -3.4185383 -3.4185383 :EIG00006: -3.4174934 -2.4780990 -2.0549692 -2.0549692 -2.0548491 :EIG00011: -2.0548491 -2.0547958 -2.0539302 -2.0535007 -2.0534633 :EIG00016: -2.0526570 -2.0523973 -1.0823994 -1.0823994 -1.0812003 :EIG00021: -0.3962619 -0.2536136 0.0990534 0.2384024 0.2509300 :EIG00026: 0.2509300 0.3008480 0.3412422 0.3412422 0.4096935 :EIG00031: 0.4166020 0.4630401 0.4817419 0.4817419 0.5104809 :EIG00036: 0.6163762 0.6657094 0.6657094 0.7163130 0.7707137 :EIG00041: 0.8425580 0.8548153 0.8591635 0.8878469 0.8878469 :EIG00046: 0.9089858 1.1133100 1.1964623 1.1964623 1.2129801 :EIG00051: 1.2539084 1.2539084 1.4578965 1.4731838 1.4738406 :EIG00056: 1.4738406 1.4877120 1.5587118 1.6444179 1.6869545 :EIG00061: 1.8240378 1.8338918 1.8985771 1.8985771 1.9211129 :EIG00066: 1.9211129 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282414 2.00000000 :BAN00027: 27 0.263177 0.309462 2.00000000 :BAN00028: 28 0.294285 0.341301 2.00000000 :BAN00029: 29 0.314196 0.374313 2.00000000 :BAN00030: 30 0.349225 0.414219 2.00000000 :BAN00031: 31 0.353530 0.463165 2.00000000 :BAN00032: 32 0.396257 0.470917 2.00000000 :BAN00033: 33 0.402970 0.485065 1.96451807 :BAN00034: 34 0.427642 0.515529 1.74978547 :BAN00035: 35 0.441721 0.567788 0.27575216 :BAN00036: 36 0.465423 0.631879 0.00993246 :BAN00037: 37 0.529126 0.673276 0.00000000 :BAN00038: 38 0.534057 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800619 0.00000000 :BAN00040: 40 0.728068 0.839323 0.00000000 :BAN00041: 41 0.789212 0.889508 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2947 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.955880 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653888 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767360 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724608911 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318290093 Ry :2S 001: 2S -59.244603848 Ry :2PP001: 2P* -50.946602637 Ry :2P 001: 2P -50.029198209 Ry :3S 001: 3S -5.913901094 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.731 0.000 0.000 263.731 :1S 002: 1S -860.157069042 Ry :2S 002: 2S -108.289756290 Ry :2PP002: 2P* -96.646265733 Ry :2P 002: 2P -93.958987335 Ry :3S 002: 3S -13.047844392 Ry :3PP002: 3P* -9.136853718 Ry :3P 002: 3P -8.767841514 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255750482 Ry :2S 003: 2S -29.454222738 Ry :2PP003: 2P* -23.783463493 Ry :2P 003: 2P -23.512394190 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010619 0.000000 14883.071309 14889.081928 :RTO002: 2 39.356662 0.000000 34991.528709 35030.885372 :RTO003: 3 61.082592 0.000000 6037.130176 6098.212768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908243 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798815 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007732 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003220 :DIS : CHARGE DISTANCE ( 0.0011711 for atom 1 spin 1) 0.0008421 :BIG check (qbig,qrms,qtot) 0.390D-03 0.636D-03 0.842D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01557 DISTAN 0.0002236 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004482 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.9978 Expected 0.0071 Next 0.0060 All 0.9983 :INFO : Bounds 0.710D-01 0.200D+00 0.166D+02 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 4.146 RED 0.998 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.710D-01 0.604D-02 :DIRP : |BROYD|= 0.191D-04 |PRATT|= 0.321D-03 ANGLE= 70.0 DEGREES :DIRB : |BROYD|= 0.458D-04 |PRATT|= 0.149D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899850 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995764 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.484 0.000 0.000 -84.484 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.484 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05305 *10**21 V / m**2 V20 TOT/SRF= 1.77799 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02652 0.00000 0.00000 -1.02652 0.00000 0.00000 0.00000 -1.02652 0.00000 0.00000 -1.02652 0.00000 0.00000 0.00000 2.05305 0.00000 0.00000 2.05305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69155 *10**21 V / m**2 V20 TOT/SRF= 2.33095 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34577 0.00000 0.00000 -1.34577 0.00000 0.00000 0.00000 -1.34577 0.00000 0.00000 -1.34577 0.00000 0.00000 0.00000 2.69155 0.00000 0.00000 2.69155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81769 *10**21 V / m**2 V20 TOT/SRF= -0.70814 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40885 0.00000 0.00000 0.40885 0.00000 0.00000 0.00000 0.40885 0.00000 0.00000 0.40885 0.00000 0.00000 0.00000 -0.81769 0.00000 0.00000 -0.81769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.218 0.000 0.000 -348.218 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344439E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924521E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924521E-02 :DEN : DENSITY INTEGRALS = -6541.704899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66229 v5,v5c,v5x -0.74709 -0.08480 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250308 -3.4250308 -3.4189307 -3.4185386 -3.4185386 :EIG00006: -3.4174936 -2.4780978 -2.0549699 -2.0549699 -2.0548498 :EIG00011: -2.0548498 -2.0547965 -2.0539309 -2.0535014 -2.0534641 :EIG00016: -2.0526577 -2.0523980 -1.0823986 -1.0823986 -1.0811989 :EIG00021: -0.3962621 -0.2536139 0.0990531 0.2384023 0.2509300 :EIG00026: 0.2509300 0.3008480 0.3412422 0.3412422 0.4096934 :EIG00031: 0.4166020 0.4630399 0.4817419 0.4817419 0.5104808 :EIG00036: 0.6163761 0.6657091 0.6657091 0.7163132 0.7707133 :EIG00041: 0.8425582 0.8548155 0.8591641 0.8878476 0.8878476 :EIG00046: 0.9089859 1.1133103 1.1964623 1.1964623 1.2129798 :EIG00051: 1.2539083 1.2539083 1.4578965 1.4731839 1.4738406 :EIG00056: 1.4738406 1.4877121 1.5587119 1.6444179 1.6869546 :EIG00061: 1.8240383 1.8338923 1.8985771 1.8985771 1.9211135 :EIG00066: 1.9211135 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282414 2.00000000 :BAN00027: 27 0.263177 0.309462 2.00000000 :BAN00028: 28 0.294285 0.341301 2.00000000 :BAN00029: 29 0.314196 0.374313 2.00000000 :BAN00030: 30 0.349225 0.414219 2.00000000 :BAN00031: 31 0.353530 0.463164 2.00000000 :BAN00032: 32 0.396257 0.470916 2.00000000 :BAN00033: 33 0.402969 0.485065 1.96451769 :BAN00034: 34 0.427642 0.515529 1.74978564 :BAN00035: 35 0.441721 0.567788 0.27575253 :BAN00036: 36 0.465422 0.631879 0.00993322 :BAN00037: 37 0.529126 0.673275 0.00000000 :BAN00038: 38 0.534057 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800619 0.00000000 :BAN00040: 40 0.728068 0.839323 0.00000000 :BAN00041: 41 0.789211 0.889508 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2947 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.955897 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653849 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767358 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724620818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318290493 Ry :2S 001: 2S -59.244604646 Ry :2PP001: 2P* -50.946603402 Ry :2P 001: 2P -50.029198977 Ry :3S 001: 3S -5.913901382 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.734 0.000 0.000 263.734 :1S 002: 1S -860.157069449 Ry :2S 002: 2S -108.289756810 Ry :2PP002: 2P* -96.646266231 Ry :2P 002: 2P -93.958987835 Ry :3S 002: 3S -13.047845124 Ry :3PP002: 3P* -9.136854445 Ry :3P 002: 3P -8.767842242 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255746966 Ry :2S 003: 2S -29.454220066 Ry :2PP003: 2P* -23.783460717 Ry :2P 003: 2P -23.512391422 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010615 0.000000 14883.071367 14889.081982 :RTO002: 2 39.356676 0.000000 34991.528728 35030.885404 :RTO003: 3 61.082575 0.000000 6037.130164 6098.212740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803233 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899850 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003216 :DIS : CHARGE DISTANCE ( 0.0011715 for atom 1 spin 1) 0.0008429 :BIG check (qbig,qrms,qtot) 0.391D-03 0.636D-03 0.843D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01557 DISTAN 0.0002235 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004477 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.9991 Expected 0.0060 Next 0.0063 All 0.9988 :INFO : Bounds 0.711D-01 0.200D+00 0.158D+02 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 4.079 RED 0.999 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.711D-01 0.633D-02 :DIRP : |BROYD|= 0.785D-04 |PRATT|= 0.316D-03 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.149D-02 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.484 0.000 0.000 -84.484 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.484 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05127 *10**21 V / m**2 V20 TOT/SRF= 1.77645 -0.02460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02563 0.00000 0.00000 -1.02563 0.00000 0.00000 0.00000 -1.02563 0.00000 0.00000 -1.02563 0.00000 0.00000 0.00000 2.05127 0.00000 0.00000 2.05127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69023 *10**21 V / m**2 V20 TOT/SRF= 2.32980 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34511 0.00000 0.00000 -1.34511 0.00000 0.00000 0.00000 -1.34511 0.00000 0.00000 -1.34511 0.00000 0.00000 0.00000 2.69023 0.00000 0.00000 2.69023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81768 *10**21 V / m**2 V20 TOT/SRF= -0.70813 -0.04044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40884 0.00000 0.00000 0.40884 0.00000 0.00000 0.00000 0.40884 0.00000 0.00000 0.40884 0.00000 0.00000 0.00000 -0.81768 0.00000 0.00000 -0.81768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.376 0.000 0.000 -348.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344239E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344239E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924982E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924982E-02 :DEN : DENSITY INTEGRALS = -6541.705236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74708 -0.08480 -0.66228 v5,v5c,v5x -0.74708 -0.08480 -0.66228 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250345 -3.4250345 -3.4189284 -3.4185422 -3.4185422 :EIG00006: -3.4174913 -2.4780962 -2.0549657 -2.0549657 -2.0548456 :EIG00011: -2.0548456 -2.0547921 -2.0539266 -2.0534973 -2.0534600 :EIG00016: -2.0526537 -2.0523940 -1.0823974 -1.0823974 -1.0811966 :EIG00021: -0.3962617 -0.2536131 0.0990532 0.2383991 0.2509300 :EIG00026: 0.2509300 0.3008433 0.3412421 0.3412421 0.4096948 :EIG00031: 0.4166030 0.4630350 0.4817415 0.4817415 0.5104763 :EIG00036: 0.6163784 0.6657107 0.6657107 0.7163141 0.7707137 :EIG00041: 0.8425594 0.8548144 0.8591661 0.8878485 0.8878485 :EIG00046: 0.9089860 1.1133118 1.1964620 1.1964620 1.2129813 :EIG00051: 1.2539081 1.2539081 1.4578964 1.4731850 1.4738415 :EIG00056: 1.4738415 1.4877117 1.5587118 1.6444184 1.6869568 :EIG00061: 1.8240393 1.8338919 1.8985770 1.8985770 1.9211141 :EIG00066: 1.9211141 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282414 2.00000000 :BAN00027: 27 0.263174 0.309457 2.00000000 :BAN00028: 28 0.294284 0.341299 2.00000000 :BAN00029: 29 0.314193 0.374310 2.00000000 :BAN00030: 30 0.349223 0.414220 2.00000000 :BAN00031: 31 0.353528 0.463159 2.00000000 :BAN00032: 32 0.396256 0.470917 2.00000000 :BAN00033: 33 0.402968 0.485065 1.96452366 :BAN00034: 34 0.427642 0.515531 1.74978334 :BAN00035: 35 0.441721 0.567788 0.27576001 :BAN00036: 36 0.465422 0.631881 0.00993300 :BAN00037: 37 0.529124 0.673277 0.00000000 :BAN00038: 38 0.534055 0.737293 0.00000000 :BAN00039: 39 0.675704 0.800620 0.00000000 :BAN00040: 40 0.728069 0.839324 0.00000000 :BAN00041: 41 0.789213 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128701 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2948 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.957737 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.654038 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280318 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767333 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724566592 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318284007 Ry :2S 001: 2S -59.244602072 Ry :2PP001: 2P* -50.946600293 Ry :2P 001: 2P -50.029195917 Ry :3S 001: 3S -5.913902933 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.817 0.000 0.000 263.817 :1S 002: 1S -860.157062595 Ry :2S 002: 2S -108.289750789 Ry :2PP002: 2P* -96.646260060 Ry :2P 002: 2P -93.958981683 Ry :3S 002: 3S -13.047840811 Ry :3PP002: 3P* -9.136850143 Ry :3P 002: 3P -8.767837968 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255745582 Ry :2S 003: 2S -29.454218352 Ry :2PP003: 2P* -23.783459015 Ry :2P 003: 2P -23.512389717 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010635 0.000000 14883.071625 14889.082260 :RTO002: 2 39.356598 0.000000 34991.528878 35030.885476 :RTO003: 3 61.082553 0.000000 6037.130163 6098.212716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1278040 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011538 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003199 :DIS : CHARGE DISTANCE ( 0.0011538 for atom 1 spin 1) 0.0008297 :BIG check (qbig,qrms,qtot) 0.385D-03 0.626D-03 0.830D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01560 DISTAN 0.0002194 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004413 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9838 Expected 0.0063 Next 0.0066 All 0.9856 :INFO : Bounds 0.721D-01 0.200D+00 0.151D+02 0.721D-01 :DIRM : MEMORY 8/8 RESCALE 4.018 RED 0.984 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.721D-01 0.663D-02 :DIRP : |BROYD|= 0.330D-04 |PRATT|= 0.310D-03 ANGLE= 125.8 DEGREES :DIRB : |BROYD|= 0.867D-04 |PRATT|= 0.149D-02 ANGLE= 130.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899881 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.559 0.000 0.000 -84.559 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.559 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.559000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05185 *10**21 V / m**2 V20 TOT/SRF= 1.77695 -0.02459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02593 0.00000 0.00000 -1.02593 0.00000 0.00000 0.00000 -1.02593 0.00000 0.00000 -1.02593 0.00000 0.00000 0.00000 2.05185 0.00000 0.00000 2.05185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69068 *10**21 V / m**2 V20 TOT/SRF= 2.33019 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34534 0.00000 0.00000 -1.34534 0.00000 0.00000 0.00000 -1.34534 0.00000 0.00000 -1.34534 0.00000 0.00000 0.00000 2.69068 0.00000 0.00000 2.69068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81767 *10**21 V / m**2 V20 TOT/SRF= -0.70812 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40883 0.00000 0.00000 0.40883 0.00000 0.00000 0.00000 0.40883 0.00000 0.00000 0.40883 0.00000 0.00000 0.00000 -0.81767 0.00000 0.00000 -0.81767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.316 0.000 0.000 -348.316 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924741E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924741E-02 :DEN : DENSITY INTEGRALS = -6541.705072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66228 v5,v5c,v5x -0.74709 -0.08480 -0.66228 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250337 -3.4250337 -3.4189285 -3.4185415 -3.4185415 :EIG00006: -3.4174914 -2.4780966 -2.0549677 -2.0549677 -2.0548476 :EIG00011: -2.0548476 -2.0547942 -2.0539287 -2.0534993 -2.0534620 :EIG00016: -2.0526557 -2.0523960 -1.0823977 -1.0823977 -1.0811973 :EIG00021: -0.3962620 -0.2536136 0.0990531 0.2383999 0.2509301 :EIG00026: 0.2509301 0.3008444 0.3412421 0.3412421 0.4096945 :EIG00031: 0.4166030 0.4630361 0.4817417 0.4817417 0.5104772 :EIG00036: 0.6163776 0.6657101 0.6657101 0.7163137 0.7707133 :EIG00041: 0.8425591 0.8548146 0.8591654 0.8878482 0.8878482 :EIG00046: 0.9089861 1.1133114 1.1964619 1.1964619 1.2129806 :EIG00051: 1.2539081 1.2539081 1.4578964 1.4731845 1.4738412 :EIG00056: 1.4738412 1.4877118 1.5587116 1.6444181 1.6869561 :EIG00061: 1.8240390 1.8338921 1.8985769 1.8985769 1.9211139 :EIG00066: 1.9211139 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282414 2.00000000 :BAN00027: 27 0.263175 0.309458 2.00000000 :BAN00028: 28 0.294284 0.341300 2.00000000 :BAN00029: 29 0.314194 0.374311 2.00000000 :BAN00030: 30 0.349223 0.414220 2.00000000 :BAN00031: 31 0.353529 0.463161 2.00000000 :BAN00032: 32 0.396256 0.470916 2.00000000 :BAN00033: 33 0.402968 0.485065 1.96452211 :BAN00034: 34 0.427642 0.515530 1.74978467 :BAN00035: 35 0.441721 0.567788 0.27575921 :BAN00036: 36 0.465422 0.631881 0.00993401 :BAN00037: 37 0.529125 0.673276 0.00000000 :BAN00038: 38 0.534056 0.737293 0.00000000 :BAN00039: 39 0.675704 0.800620 0.00000000 :BAN00040: 40 0.728069 0.839323 0.00000000 :BAN00041: 41 0.789212 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2948 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.957492 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653973 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767340 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999999 :SUM : SUM OF EIGENVALUES = -86.724599664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318286802 Ry :2S 001: 2S -59.244603256 Ry :2PP001: 2P* -50.946601697 Ry :2P 001: 2P -50.029197301 Ry :3S 001: 3S -5.913902525 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.786 0.000 0.000 263.786 :1S 002: 1S -860.157066021 Ry :2S 002: 2S -108.289753808 Ry :2PP002: 2P* -96.646263155 Ry :2P 002: 2P -93.958984768 Ry :3S 002: 3S -13.047842922 Ry :3PP002: 3P* -9.136852248 Ry :3P 002: 3P -8.767840057 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255745424 Ry :2S 003: 2S -29.454218516 Ry :2PP003: 2P* -23.783459154 Ry :2P 003: 2P -23.512389859 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010627 0.000000 14883.071476 14889.082104 :RTO002: 2 39.356633 0.000000 34991.528797 35030.885429 :RTO003: 3 61.082560 0.000000 6037.130162 6098.212722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899881 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007668 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003202 :DIS : CHARGE DISTANCE ( 0.0011598 for atom 1 spin 1) 0.0008347 :BIG check (qbig,qrms,qtot) 0.387D-03 0.630D-03 0.835D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01558 DISTAN 0.0002209 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004433 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 1.0057 Expected 0.0066 Next 0.0050 All 1.0047 :INFO : Bounds 0.718D-01 0.200D+00 0.202D+02 0.718D-01 :DIRM : MEMORY 8/8 RESCALE 3.988 RED 1.006 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.718D-01 0.496D-02 :DIRP : |BROYD|= 0.125D-04 |PRATT|= 0.308D-03 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.564D-04 |PRATT|= 0.148D-02 ANGLE= 79.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899892 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.530 0.000 0.000 -84.530 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.530 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.530000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 2.05211 *10**21 V / m**2 V20 TOT/SRF= 1.77718 -0.02459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02606 0.00000 0.00000 -1.02606 0.00000 0.00000 0.00000 -1.02606 0.00000 0.00000 -1.02606 0.00000 0.00000 0.00000 2.05211 0.00000 0.00000 2.05211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19975E+00 :EFG002: EFG = 2.69065 *10**21 V / m**2 V20 TOT/SRF= 2.33017 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34532 0.00000 0.00000 -1.34532 0.00000 0.00000 0.00000 -1.34532 0.00000 0.00000 -1.34532 0.00000 0.00000 0.00000 2.69065 0.00000 0.00000 2.69065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81769 *10**21 V / m**2 V20 TOT/SRF= -0.70814 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40884 0.00000 0.00000 0.40884 0.00000 0.00000 0.00000 0.40884 0.00000 0.00000 0.40884 0.00000 0.00000 0.00000 -0.81769 0.00000 0.00000 -0.81769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.321 0.000 0.000 -348.321 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344290E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344290E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924847E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924847E-02 :DEN : DENSITY INTEGRALS = -6541.705119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08480 -0.66228 v5,v5c,v5x -0.74709 -0.08480 -0.66228 :VZERY:v0,v0c,v0x -1.76210 -0.99549 -0.76661 v5,v5c,v5x -1.76210 -0.99549 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250329 -3.4250329 -3.4189302 -3.4185406 -3.4185406 :EIG00006: -3.4174932 -2.4780965 -2.0549671 -2.0549671 -2.0548470 :EIG00011: -2.0548470 -2.0547936 -2.0539280 -2.0534987 -2.0534614 :EIG00016: -2.0526551 -2.0523954 -1.0823976 -1.0823976 -1.0811972 :EIG00021: -0.3962618 -0.2536134 0.0990532 0.2384004 0.2509298 :EIG00026: 0.2509298 0.3008453 0.3412419 0.3412419 0.4096938 :EIG00031: 0.4166020 0.4630371 0.4817414 0.4817414 0.5104784 :EIG00036: 0.6163778 0.6657101 0.6657101 0.7163138 0.7707137 :EIG00041: 0.8425593 0.8548148 0.8591656 0.8878484 0.8878484 :EIG00046: 0.9089857 1.1133112 1.1964622 1.1964622 1.2129809 :EIG00051: 1.2539082 1.2539082 1.4578964 1.4731845 1.4738412 :EIG00056: 1.4738412 1.4877119 1.5587119 1.6444182 1.6869562 :EIG00061: 1.8240388 1.8338920 1.8985772 1.8985772 1.9211138 :EIG00066: 1.9211138 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250930 0.282414 2.00000000 :BAN00027: 27 0.263175 0.309459 2.00000000 :BAN00028: 28 0.294285 0.341300 2.00000000 :BAN00029: 29 0.314194 0.374311 2.00000000 :BAN00030: 30 0.349223 0.414219 2.00000000 :BAN00031: 31 0.353529 0.463162 2.00000000 :BAN00032: 32 0.396256 0.470917 2.00000000 :BAN00033: 33 0.402968 0.485064 1.96452231 :BAN00034: 34 0.427642 0.515530 1.74978730 :BAN00035: 35 0.441720 0.567788 0.27575777 :BAN00036: 36 0.465423 0.631881 0.00993262 :BAN00037: 37 0.529125 0.673276 0.00000000 :BAN00038: 38 0.534056 0.737294 0.00000000 :BAN00039: 39 0.675704 0.800620 0.00000000 :BAN00040: 40 0.728069 0.839323 0.00000000 :BAN00041: 41 0.789212 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128695 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1344 4.3331 0.0000 1.2469 1.2948 1.1683 2.5103 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3785 0.0783 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2527 6.1419 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.956664 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4926 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0540 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2793 1.5007 0.2532 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653983 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.767342 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724586005 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318286139 Ry :2S 001: 2S -59.244602880 Ry :2PP001: 2P* -50.946601278 Ry :2P 001: 2P -50.029196885 Ry :3S 001: 3S -5.913902507 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.787 0.000 0.000 263.787 :1S 002: 1S -860.157065158 Ry :2S 002: 2S -108.289753014 Ry :2PP002: 2P* -96.646262348 Ry :2P 002: 2P -93.958983963 Ry :3S 002: 3S -13.047842274 Ry :3PP002: 3P* -9.136851601 Ry :3P 002: 3P -8.767839413 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255746001 Ry :2S 003: 2S -29.454218772 Ry :2PP003: 2P* -23.783459442 Ry :2P 003: 2P -23.512390145 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010630 0.000000 14883.071553 14889.082184 :RTO002: 2 39.356623 0.000000 34991.528846 35030.885469 :RTO003: 3 61.082558 0.000000 6037.130165 6098.212723 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277983 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6908187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899892 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003196 :DIS : CHARGE DISTANCE ( 0.0011583 for atom 1 spin 1) 0.0008331 :BIG check (qbig,qrms,qtot) 0.386D-03 0.629D-03 0.833D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01559 DISTAN 0.0002207 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004434 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.9994 Expected 0.0050 Next 0.2858 All 1.0001 :INFO : Bounds 0.718D-01 0.200D+00 0.350D+00 0.718D-01 :DIRM : MEMORY 8/8 RESCALE 4.337 RED 0.999 PRED 0.005 NEXT 0.286 :INFO : DMIXM and Projections 0.718D-01 0.286D+00 :DIRP : |BROYD|= 0.390D-02 |PRATT|= 0.335D-03 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.121D-01 |PRATT|= 0.149D-02 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902183 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995767 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.534 0.000 0.000 -84.534 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.534 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.534000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 2.01249 *10**21 V / m**2 V20 TOT/SRF= 1.74287 -0.02529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00624 0.00000 0.00000 -1.00624 0.00000 0.00000 0.00000 -1.00624 0.00000 0.00000 -1.00624 0.00000 0.00000 0.00000 2.01249 0.00000 0.00000 2.01249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.61033 *10**21 V / m**2 V20 TOT/SRF= 2.26061 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30516 0.00000 0.00000 -1.30516 0.00000 0.00000 0.00000 -1.30516 0.00000 0.00000 -1.30516 0.00000 0.00000 0.00000 2.61033 0.00000 0.00000 2.61033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81284 *10**21 V / m**2 V20 TOT/SRF= -0.70394 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40642 0.00000 0.00000 0.40642 0.00000 0.00000 0.00000 0.40642 0.00000 0.00000 0.40642 0.00000 0.00000 0.00000 -0.81284 0.00000 0.00000 -0.81284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 354.952 0.000 0.000 -354.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331393E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331393E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932836E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932836E-02 :DEN : DENSITY INTEGRALS = -6541.713992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74686 -0.08460 -0.66226 v5,v5c,v5x -0.74686 -0.08460 -0.66226 :VZERY:v0,v0c,v0x -1.76206 -0.99549 -0.76657 v5,v5c,v5x -1.76206 -0.99549 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252534 -3.4252534 -3.4188513 -3.4187606 -3.4187606 :EIG00006: -3.4174139 -2.4779374 -2.0548516 -2.0548516 -2.0547316 :EIG00011: -2.0547316 -2.0546703 -2.0538050 -2.0534001 -2.0533627 :EIG00016: -2.0525565 -2.0522968 -1.0822436 -1.0822436 -1.0810423 :EIG00021: -0.3962658 -0.2536016 0.0990640 0.2382153 0.2508903 :EIG00026: 0.2508903 0.3005748 0.3411996 0.3411996 0.4097300 :EIG00031: 0.4166058 0.4627547 0.4816896 0.4816896 0.5102199 :EIG00036: 0.6165283 0.6657792 0.6657792 0.7163408 0.7707206 :EIG00041: 0.8427106 0.8547271 0.8592982 0.8879318 0.8879318 :EIG00046: 0.9089613 1.1133884 1.1964273 1.1964273 1.2130536 :EIG00051: 1.2539068 1.2539068 1.4578947 1.4732118 1.4738838 :EIG00056: 1.4738838 1.4876830 1.5586807 1.6444270 1.6871045 :EIG00061: 1.8240544 1.8338569 1.8985823 1.8985823 1.9211404 :EIG00066: 1.9211404 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250890 0.282399 2.00000000 :BAN00027: 27 0.263020 0.309205 2.00000000 :BAN00028: 28 0.294235 0.341200 2.00000000 :BAN00029: 29 0.314054 0.374116 2.00000000 :BAN00030: 30 0.349063 0.414220 2.00000000 :BAN00031: 31 0.353420 0.462879 2.00000000 :BAN00032: 32 0.396164 0.470924 2.00000000 :BAN00033: 33 0.402838 0.485013 1.96476920 :BAN00034: 34 0.427614 0.515579 1.74949621 :BAN00035: 35 0.441653 0.567764 0.27591285 :BAN00036: 36 0.465413 0.632020 0.00982175 :BAN00037: 37 0.529011 0.673342 0.00000000 :BAN00038: 38 0.533935 0.737256 0.00000000 :BAN00039: 39 0.675722 0.800661 0.00000000 :BAN00040: 40 0.728180 0.839369 0.00000000 :BAN00041: 41 0.789295 0.889606 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97388 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2214 0.0310 2.1344 4.3332 0.0000 1.2465 1.2963 1.1689 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2526 6.1430 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.048873 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2792 1.5002 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.666410 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.765647 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724532600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9164893231 = 26.2652326831 sum_i Sigma_oo(i)*n(i)/2= 82.4926321825 *n/2= 82.5208052366 :EORB -0.676822014954 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318023480 Ry :2S 001: 2S -59.244480917 Ry :2PP001: 2P* -50.946458744 Ry :2P 001: 2P -50.029056232 Ry :3S 001: 3S -5.914015676 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.405 0.000 0.000 267.405 :1S 002: 1S -860.156958244 Ry :2S 002: 2S -108.289654453 Ry :2PP002: 2P* -96.646163151 Ry :2P 002: 2P -93.958884833 Ry :3S 002: 3S -13.047730399 Ry :3PP002: 3P* -9.136739603 Ry :3P 002: 3P -8.767727097 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255555343 Ry :2S 003: 2S -29.454026351 Ry :2PP003: 2P* -23.783266483 Ry :2P 003: 2P -23.512197211 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011937 0.000000 14883.072516 14889.084454 :RTO002: 2 39.353497 0.000000 34991.532410 35030.885907 :RTO003: 3 61.080920 0.000000 6037.130129 6098.211049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903230 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902183 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001932 :DIS : CHARGE DISTANCE ( 0.0002228 for atom 1 spin 1) 0.0001620 :BIG check (qbig,qrms,qtot) 0.743D-04 0.123D-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 10.01644 DISTAN 0.0001037 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001112 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.3767 Expected 0.2858 Next 0.9601 All 0.2649 :INFO : Bounds 0.144D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.140 RED 0.377 PRED 0.286 NEXT 0.960 :INFO : DMIXM and Projections 0.104D+00 0.960D+00 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.218D-03 ANGLE= 67.0 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.572D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.547 0.000 0.000 -87.547 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.547 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.547000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 2.00898 *10**21 V / m**2 V20 TOT/SRF= 1.73982 -0.02529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00449 0.00000 0.00000 -1.00449 0.00000 0.00000 0.00000 -1.00449 0.00000 0.00000 -1.00449 0.00000 0.00000 0.00000 2.00898 0.00000 0.00000 2.00898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.60964 *10**21 V / m**2 V20 TOT/SRF= 2.26002 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30482 0.00000 0.00000 -1.30482 0.00000 0.00000 0.00000 -1.30482 0.00000 0.00000 -1.30482 0.00000 0.00000 0.00000 2.60964 0.00000 0.00000 2.60964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81220 *10**21 V / m**2 V20 TOT/SRF= -0.70338 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40610 0.00000 0.00000 0.40610 0.00000 0.00000 0.00000 0.40610 0.00000 0.00000 0.40610 0.00000 0.00000 0.00000 -0.81220 0.00000 0.00000 -0.81220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 354.544 0.000 0.000 -354.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330935E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330935E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932458E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932458E-02 :DEN : DENSITY INTEGRALS = -6541.714678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74686 -0.08460 -0.66226 v5,v5c,v5x -0.74686 -0.08460 -0.66226 :VZERY:v0,v0c,v0x -1.76206 -0.99549 -0.76657 v5,v5c,v5x -1.76206 -0.99549 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252627 -3.4252627 -3.4188480 -3.4187700 -3.4187700 :EIG00006: -3.4174106 -2.4779441 -2.0548327 -2.0548327 -2.0547127 :EIG00011: -2.0547127 -2.0546514 -2.0537861 -2.0533813 -2.0533438 :EIG00016: -2.0525377 -2.0522780 -1.0822485 -1.0822485 -1.0810507 :EIG00021: -0.3962608 -0.2535950 0.0990656 0.2382102 0.2508915 :EIG00026: 0.2508915 0.3005668 0.3412020 0.3412020 0.4097301 :EIG00031: 0.4166055 0.4627439 0.4816889 0.4816889 0.5102105 :EIG00036: 0.6165282 0.6657820 0.6657820 0.7163419 0.7707229 :EIG00041: 0.8427087 0.8547237 0.8592944 0.8879275 0.8879275 :EIG00046: 0.9089621 1.1133885 1.1964279 1.1964279 1.2130547 :EIG00051: 1.2539086 1.2539086 1.4578964 1.4732146 1.4738839 :EIG00056: 1.4738839 1.4876811 1.5586808 1.6444264 1.6871035 :EIG00061: 1.8240535 1.8338537 1.8985816 1.8985816 1.9211395 :EIG00066: 1.9211395 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250892 0.282400 2.00000000 :BAN00027: 27 0.263016 0.309198 2.00000000 :BAN00028: 28 0.294235 0.341202 2.00000000 :BAN00029: 29 0.314052 0.374110 2.00000000 :BAN00030: 30 0.349059 0.414219 2.00000000 :BAN00031: 31 0.353417 0.462868 2.00000000 :BAN00032: 32 0.396161 0.470923 2.00000000 :BAN00033: 33 0.402834 0.485012 1.96477565 :BAN00034: 34 0.427613 0.515580 1.74949054 :BAN00035: 35 0.441651 0.567763 0.27592764 :BAN00036: 36 0.465414 0.632020 0.00981454 :BAN00037: 37 0.529007 0.673345 0.00000000 :BAN00038: 38 0.533931 0.737257 0.00000000 :BAN00039: 39 0.675723 0.800659 0.00000000 :BAN00040: 40 0.728179 0.839368 0.00000000 :BAN00041: 41 0.789295 0.889602 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97388 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56680 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2475 1.2962 1.1694 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2525 6.1435 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.046262 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2790 1.5002 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662536 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279747 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2648 0.2857 0.3350 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769034 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723718332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318041837 Ry :2S 001: 2S -59.244490616 Ry :2PP001: 2P* -50.946469539 Ry :2P 001: 2P -50.029066930 Ry :3S 001: 3S -5.914020813 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.174 0.000 0.000 267.174 :1S 002: 1S -860.156930956 Ry :2S 002: 2S -108.289629831 Ry :2PP002: 2P* -96.646138100 Ry :2P 002: 2P -93.958859841 Ry :3S 002: 3S -13.047710766 Ry :3PP002: 3P* -9.136720063 Ry :3P 002: 3P -8.767707667 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255570941 Ry :2S 003: 2S -29.454039488 Ry :2PP003: 2P* -23.783279950 Ry :2P 003: 2P -23.512210658 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011363 0.000000 14883.072326 14889.083689 :RTO002: 2 39.352643 0.000000 34991.532035 35030.884678 :RTO003: 3 61.080823 0.000000 6037.130171 6098.210994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902640 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001877 :DIS : CHARGE DISTANCE ( 0.0004637 for atom 1 spin 1) 0.0002368 :BIG check (qbig,qrms,qtot) 0.155D-03 0.216D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01652 DISTAN 0.0001003 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001185 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 1.0173 Expected 0.9601 Next 0.7875 All 1.0525 :INFO : Bounds 0.990D-01 0.200D+00 0.127D+00 0.990D-01 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 1.017 PRED 0.960 NEXT 0.788 :INFO : DMIXM and Projections 0.990D-01 0.788D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.193D-03 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.453D-03 |PRATT|= 0.569D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902363 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.370 0.000 0.000 -87.370 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.370 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.370000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45088E+00 :EFG001: EFG = 2.00837 *10**21 V / m**2 V20 TOT/SRF= 1.73930 -0.02525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00418 0.00000 0.00000 -1.00418 0.00000 0.00000 0.00000 -1.00418 0.00000 0.00000 -1.00418 0.00000 0.00000 0.00000 2.00837 0.00000 0.00000 2.00837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.61431 *10**21 V / m**2 V20 TOT/SRF= 2.26406 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30715 0.00000 0.00000 -1.30715 0.00000 0.00000 0.00000 -1.30715 0.00000 0.00000 -1.30715 0.00000 0.00000 0.00000 2.61431 0.00000 0.00000 2.61431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81249 *10**21 V / m**2 V20 TOT/SRF= -0.70364 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40624 0.00000 0.00000 0.40624 0.00000 0.00000 0.00000 0.40624 0.00000 0.00000 0.40624 0.00000 0.00000 0.00000 -0.81249 0.00000 0.00000 -0.81249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.894 0.000 0.000 -353.894 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331427E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331427E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932043E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932043E-02 :DEN : DENSITY INTEGRALS = -6541.715642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08462 -0.08462 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74688 -0.08462 -0.66226 v5,v5c,v5x -0.74688 -0.08462 -0.66226 :VZERY:v0,v0c,v0x -1.76206 -0.99549 -0.76657 v5,v5c,v5x -1.76206 -0.99549 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252308 -3.4252308 -3.4188251 -3.4187380 -3.4187380 :EIG00006: -3.4173877 -2.4779624 -2.0548329 -2.0548329 -2.0547128 :EIG00011: -2.0547128 -2.0546521 -2.0537868 -2.0533803 -2.0533429 :EIG00016: -2.0525368 -2.0522771 -1.0822659 -1.0822659 -1.0810686 :EIG00021: -0.3962576 -0.2535919 0.0990677 0.2382287 0.2509057 :EIG00026: 0.2509057 0.3005961 0.3412136 0.3412136 0.4097438 :EIG00031: 0.4166245 0.4627756 0.4817053 0.4817053 0.5102424 :EIG00036: 0.6165156 0.6657864 0.6657864 0.7163403 0.7707270 :EIG00041: 0.8426934 0.8547341 0.8592816 0.8879178 0.8879178 :EIG00046: 0.9089716 1.1133843 1.1964322 1.1964322 1.2130521 :EIG00051: 1.2539102 1.2539102 1.4578987 1.4732140 1.4738834 :EIG00056: 1.4738834 1.4876832 1.5586872 1.6444279 1.6870916 :EIG00061: 1.8240530 1.8338551 1.8985806 1.8985806 1.9211385 :EIG00066: 1.9211385 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250906 0.282405 2.00000000 :BAN00027: 27 0.263032 0.309226 2.00000000 :BAN00028: 28 0.294245 0.341214 2.00000000 :BAN00029: 29 0.314068 0.374137 2.00000000 :BAN00030: 30 0.349081 0.414238 2.00000000 :BAN00031: 31 0.353437 0.462900 2.00000000 :BAN00032: 32 0.396180 0.470926 2.00000000 :BAN00033: 33 0.402859 0.485030 1.96474799 :BAN00034: 34 0.427631 0.515589 1.74948563 :BAN00035: 35 0.441675 0.567775 0.27592065 :BAN00036: 36 0.465421 0.632010 0.00984573 :BAN00037: 37 0.529030 0.673349 0.00000000 :BAN00038: 38 0.533955 0.737264 0.00000000 :BAN00039: 39 0.675726 0.800658 0.00000000 :BAN00040: 40 0.728170 0.839365 0.00000000 :BAN00041: 41 0.789290 0.889593 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2217 0.0310 2.1343 4.3332 0.0000 1.2475 1.2961 1.1694 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2525 6.1433 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.043861 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2790 1.5003 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.661195 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279818 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2648 0.2858 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.769108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723107322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318025679 Ry :2S 001: 2S -59.244464374 Ry :2PP001: 2P* -50.946444532 Ry :2P 001: 2P -50.029041813 Ry :3S 001: 3S -5.913991313 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.806 0.000 0.000 266.806 :1S 002: 1S -860.156928132 Ry :2S 002: 2S -108.289627458 Ry :2PP002: 2P* -96.646135629 Ry :2P 002: 2P -93.958857384 Ry :3S 002: 3S -13.047710398 Ry :3PP002: 3P* -9.136719733 Ry :3P 002: 3P -8.767707386 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255595685 Ry :2S 003: 2S -29.454063243 Ry :2PP003: 2P* -23.783303888 Ry :2P 003: 2P -23.512234584 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011285 0.000000 14883.071937 14889.083222 :RTO002: 2 39.352797 0.000000 34991.531709 35030.884506 :RTO003: 3 61.081041 0.000000 6037.130189 6098.211230 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902363 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001580 :DIS : CHARGE DISTANCE ( 0.0003161 for atom 1 spin 1) 0.0001835 :BIG check (qbig,qrms,qtot) 0.105D-03 0.153D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01651 DISTAN 0.0000902 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000941 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.8483 Expected 0.7875 Next 0.8583 All 0.8060 :INFO : Bounds 0.123D+00 0.200D+00 0.117D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 0.848 PRED 0.788 NEXT 0.858 :INFO : DMIXM and Projections 0.117D+00 0.858D+00 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.196D-03 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.854D-03 |PRATT|= 0.537D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902590 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.088 0.000 0.000 -87.088 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.088 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 2.00274 *10**21 V / m**2 V20 TOT/SRF= 1.73442 -0.02522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00137 0.00000 0.00000 -1.00137 0.00000 0.00000 0.00000 -1.00137 0.00000 0.00000 -1.00137 0.00000 0.00000 0.00000 2.00274 0.00000 0.00000 2.00274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.61739 *10**21 V / m**2 V20 TOT/SRF= 2.26673 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30870 0.00000 0.00000 -1.30870 0.00000 0.00000 0.00000 -1.30870 0.00000 0.00000 -1.30870 0.00000 0.00000 0.00000 2.61739 0.00000 0.00000 2.61739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37899E+00 :EFG003: EFG = -0.81263 *10**21 V / m**2 V20 TOT/SRF= -0.70376 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40631 0.00000 0.00000 0.40631 0.00000 0.00000 0.00000 0.40631 0.00000 0.00000 0.40631 0.00000 0.00000 0.00000 -0.81263 0.00000 0.00000 -0.81263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.049 0.000 0.000 -353.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331182E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931676E-02 :DEN : DENSITY INTEGRALS = -6541.717446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74689 -0.08463 -0.66226 v5,v5c,v5x -0.74689 -0.08463 -0.66226 :VZERY:v0,v0c,v0x -1.76205 -0.99549 -0.76656 v5,v5c,v5x -1.76205 -0.99549 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252100 -3.4252100 -3.4187955 -3.4187171 -3.4187171 :EIG00006: -3.4173580 -2.4779804 -2.0548152 -2.0548152 -2.0546951 :EIG00011: -2.0546951 -2.0546349 -2.0537695 -2.0533617 -2.0533243 :EIG00016: -2.0525181 -2.0522585 -1.0822820 -1.0822820 -1.0810873 :EIG00021: -0.3962505 -0.2535833 0.0990716 0.2382395 0.2509204 :EIG00026: 0.2509204 0.3006140 0.3412265 0.3412265 0.4097599 :EIG00031: 0.4166451 0.4627934 0.4817206 0.4817206 0.5102622 :EIG00036: 0.6165067 0.6657950 0.6657950 0.7163402 0.7707331 :EIG00041: 0.8426810 0.8547401 0.8592701 0.8879078 0.8879078 :EIG00046: 0.9089819 1.1133824 1.1964366 1.1964366 1.2130521 :EIG00051: 1.2539132 1.2539132 1.4579031 1.4732159 1.4738837 :EIG00056: 1.4738837 1.4876836 1.5586932 1.6444293 1.6870829 :EIG00061: 1.8240517 1.8338534 1.8985795 1.8985795 1.9211376 :EIG00066: 1.9211376 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250920 0.282411 2.00000000 :BAN00027: 27 0.263041 0.309244 2.00000000 :BAN00028: 28 0.294255 0.341226 2.00000000 :BAN00029: 29 0.314081 0.374155 2.00000000 :BAN00030: 30 0.349097 0.414258 2.00000000 :BAN00031: 31 0.353452 0.462917 2.00000000 :BAN00032: 32 0.396195 0.470928 2.00000000 :BAN00033: 33 0.402879 0.485046 1.96473070 :BAN00034: 34 0.427648 0.515601 1.74946866 :BAN00035: 35 0.441696 0.567787 0.27593010 :BAN00036: 36 0.465429 0.632004 0.00987055 :BAN00037: 37 0.529050 0.673357 0.00000000 :BAN00038: 38 0.533974 0.737271 0.00000000 :BAN00039: 39 0.675730 0.800657 0.00000000 :BAN00040: 40 0.728163 0.839363 0.00000000 :BAN00041: 41 0.789288 0.889585 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2216 0.0310 2.1343 4.3332 0.0000 1.2475 1.2961 1.1694 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2525 6.1432 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.047163 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2790 1.5003 0.2533 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.660377 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2858 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.769121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722234924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318020100 Ry :2S 001: 2S -59.244442418 Ry :2PP001: 2P* -50.946424524 Ry :2P 001: 2P -50.029021634 Ry :3S 001: 3S -5.913966710 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.309 0.000 0.000 266.309 :1S 002: 1S -860.156901689 Ry :2S 002: 2S -108.289603799 Ry :2PP002: 2P* -96.646111540 Ry :2P 002: 2P -93.958833355 Ry :3S 002: 3S -13.047691579 Ry :3PP002: 3P* -9.136701021 Ry :3P 002: 3P -8.767688790 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255624203 Ry :2S 003: 2S -29.454089675 Ry :2PP003: 2P* -23.783330653 Ry :2P 003: 2P -23.512261327 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011265 0.000000 14883.071436 14889.082701 :RTO002: 2 39.352625 0.000000 34991.531190 35030.883815 :RTO003: 3 61.081276 0.000000 6037.130223 6098.211499 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902590 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001356 :DIS : CHARGE DISTANCE ( 0.0002279 for atom 1 spin 1) 0.0001422 :BIG check (qbig,qrms,qtot) 0.760D-04 0.114D-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 10.01658 DISTAN 0.0000790 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000717 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.8212 Expected 0.8583 Next 0.3893 All 0.7770 :INFO : Bounds 0.150D+00 0.200D+00 0.257D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 3.650 RED 0.821 PRED 0.858 NEXT 0.389 :INFO : DMIXM and Projections 0.150D+00 0.389D+00 :DIRP : |BROYD|= 0.896D-03 |PRATT|= 0.211D-03 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.534D-03 ANGLE= 13.4 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903202 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.740 0.000 0.000 -86.740 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.740 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.740000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.98885 *10**21 V / m**2 V20 TOT/SRF= 1.72239 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99442 0.00000 0.00000 -0.99442 0.00000 0.00000 0.00000 -0.99442 0.00000 0.00000 -0.99442 0.00000 0.00000 0.00000 1.98885 0.00000 0.00000 1.98885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63875 *10**21 V / m**2 V20 TOT/SRF= 2.28522 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31937 0.00000 0.00000 -1.31937 0.00000 0.00000 0.00000 -1.31937 0.00000 0.00000 -1.31937 0.00000 0.00000 0.00000 2.63875 0.00000 0.00000 2.63875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37899E+00 :EFG003: EFG = -0.81356 *10**21 V / m**2 V20 TOT/SRF= -0.70456 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40678 0.00000 0.00000 0.40678 0.00000 0.00000 0.00000 0.40678 0.00000 0.00000 0.40678 0.00000 0.00000 0.00000 -0.81356 0.00000 0.00000 -0.81356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.205 0.000 0.000 -350.205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928510E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928510E-02 :DEN : DENSITY INTEGRALS = -6541.717294 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08464 -0.08464 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74692 -0.08464 -0.66228 v5,v5c,v5x -0.74692 -0.08464 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252198 -3.4252198 -3.4188119 -3.4187273 -3.4187273 :EIG00006: -3.4173745 -2.4780059 -2.0547696 -2.0547696 -2.0546495 :EIG00011: -2.0546495 -2.0545920 -2.0537265 -2.0533107 -2.0532733 :EIG00016: -2.0524670 -2.0522073 -1.0823010 -1.0823010 -1.0811199 :EIG00021: -0.3962356 -0.2535653 0.0990739 0.2382458 0.2509209 :EIG00026: 0.2509209 0.3006225 0.3412336 0.3412336 0.4097441 :EIG00031: 0.4166318 0.4627904 0.4817161 0.4817161 0.5102607 :EIG00036: 0.6164898 0.6657871 0.6657871 0.7163389 0.7707350 :EIG00041: 0.8426682 0.8547357 0.8592479 0.8878933 0.8878933 :EIG00046: 0.9089833 1.1133729 1.1964440 1.1964440 1.2130395 :EIG00051: 1.2539189 1.2539189 1.4579137 1.4732170 1.4738717 :EIG00056: 1.4738717 1.4876827 1.5586950 1.6444238 1.6870633 :EIG00061: 1.8240398 1.8338475 1.8985790 1.8985790 1.9211290 :EIG00066: 1.9211290 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282412 2.00000000 :BAN00027: 27 0.263047 0.309251 2.00000000 :BAN00028: 28 0.294258 0.341234 2.00000000 :BAN00029: 29 0.314087 0.374157 2.00000000 :BAN00030: 30 0.349099 0.414245 2.00000000 :BAN00031: 31 0.353451 0.462914 2.00000000 :BAN00032: 32 0.396188 0.470918 2.00000000 :BAN00033: 33 0.402875 0.485042 1.96471852 :BAN00034: 34 0.427638 0.515586 1.74950607 :BAN00035: 35 0.441687 0.567779 0.27594896 :BAN00036: 36 0.465428 0.631987 0.00984552 :BAN00037: 37 0.529045 0.673349 0.00000000 :BAN00038: 38 0.533970 0.737275 0.00000000 :BAN00039: 39 0.675728 0.800644 0.00000000 :BAN00040: 40 0.728150 0.839353 0.00000000 :BAN00041: 41 0.789279 0.889569 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2217 0.0310 2.1343 4.3332 0.0000 1.2475 1.2960 1.1694 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2525 6.1433 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.045785 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.5003 0.2533 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.659743 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2859 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.769336 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721566674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318204545 Ry :2S 001: 2S -59.244539867 Ry :2PP001: 2P* -50.946533545 Ry :2P 001: 2P -50.029129615 Ry :3S 001: 3S -5.913980107 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.640 0.000 0.000 264.640 :1S 002: 1S -860.156829846 Ry :2S 002: 2S -108.289539898 Ry :2PP002: 2P* -96.646046419 Ry :2P 002: 2P -93.958768407 Ry :3S 002: 3S -13.047641773 Ry :3PP002: 3P* -9.136651560 Ry :3P 002: 3P -8.767639682 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255671054 Ry :2S 003: 2S -29.454135222 Ry :2PP003: 2P* -23.783376741 Ry :2P 003: 2P -23.512307385 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011201 0.000000 14883.070318 14889.081519 :RTO002: 2 39.351983 0.000000 34991.528906 35030.880889 :RTO003: 3 61.081665 0.000000 6037.130266 6098.211930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903202 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000471 :DIS : CHARGE DISTANCE ( 0.0001474 for atom 1 spin 1) 0.0000850 :BIG check (qbig,qrms,qtot) 0.491D-04 0.701D-04 0.850D-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 10.01673 DISTAN 0.0000273 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000323 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 0.4012 Expected 0.3893 Next 0.5746 All 0.4361 :INFO : Bounds 0.300D+00 0.200D+00 0.174D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 3.554 RED 0.401 PRED 0.389 NEXT 0.575 :INFO : DMIXM and Projections 0.174D+00 0.575D+00 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.823D-04 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.269D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.565 0.000 0.000 -85.565 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.565 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45088E+00 :EFG001: EFG = 1.98616 *10**21 V / m**2 V20 TOT/SRF= 1.72006 -0.02503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99308 0.00000 0.00000 -0.99308 0.00000 0.00000 0.00000 -0.99308 0.00000 0.00000 -0.99308 0.00000 0.00000 0.00000 1.98616 0.00000 0.00000 1.98616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64463 *10**21 V / m**2 V20 TOT/SRF= 2.29032 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32231 0.00000 0.00000 -1.32231 0.00000 0.00000 0.00000 -1.32231 0.00000 0.00000 -1.32231 0.00000 0.00000 0.00000 2.64463 0.00000 0.00000 2.64463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81388 *10**21 V / m**2 V20 TOT/SRF= -0.70484 -0.04026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40694 0.00000 0.00000 0.40694 0.00000 0.00000 0.00000 0.40694 0.00000 0.00000 0.40694 0.00000 0.00000 0.00000 -0.81388 0.00000 0.00000 -0.81388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.117 0.000 0.000 -350.117 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332497E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927581E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927581E-02 :DEN : DENSITY INTEGRALS = -6541.717069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252152 -3.4252152 -3.4188091 -3.4187226 -3.4187226 :EIG00006: -3.4173717 -2.4779971 -2.0547755 -2.0547755 -2.0546555 :EIG00011: -2.0546555 -2.0545986 -2.0537332 -2.0533150 -2.0532776 :EIG00016: -2.0524713 -2.0522116 -1.0822912 -1.0822912 -1.0811134 :EIG00021: -0.3962384 -0.2535683 0.0990733 0.2382463 0.2509203 :EIG00026: 0.2509203 0.3006257 0.3412323 0.3412323 0.4097446 :EIG00031: 0.4166324 0.4627941 0.4817168 0.4817168 0.5102651 :EIG00036: 0.6164934 0.6657875 0.6657875 0.7163376 0.7707334 :EIG00041: 0.8426769 0.8547349 0.8592521 0.8878985 0.8878985 :EIG00046: 0.9089825 1.1133742 1.1964434 1.1964434 1.2130373 :EIG00051: 1.2539185 1.2539185 1.4579144 1.4732143 1.4738707 :EIG00056: 1.4738707 1.4876825 1.5586947 1.6444234 1.6870668 :EIG00061: 1.8240369 1.8338472 1.8985801 1.8985801 1.9211287 :EIG00066: 1.9211287 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250920 0.282411 2.00000000 :BAN00027: 27 0.263047 0.309254 2.00000000 :BAN00028: 28 0.294258 0.341232 2.00000000 :BAN00029: 29 0.314087 0.374159 2.00000000 :BAN00030: 30 0.349100 0.414246 2.00000000 :BAN00031: 31 0.353451 0.462918 2.00000000 :BAN00032: 32 0.396190 0.470918 2.00000000 :BAN00033: 33 0.402878 0.485042 1.96471286 :BAN00034: 34 0.427640 0.515586 1.74950192 :BAN00035: 35 0.441689 0.567780 0.27593504 :BAN00036: 36 0.465428 0.631991 0.00985018 :BAN00037: 37 0.529049 0.673350 0.00000000 :BAN00038: 38 0.533973 0.737275 0.00000000 :BAN00039: 39 0.675727 0.800645 0.00000000 :BAN00040: 40 0.728155 0.839355 0.00000000 :BAN00041: 41 0.789280 0.889574 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2216 0.0310 2.1343 4.3332 0.0000 1.2475 1.2960 1.1694 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2525 6.1432 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.045324 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.5003 0.2533 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.659350 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2859 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.769344 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721558517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318219021 Ry :2S 001: 2S -59.244540929 Ry :2PP001: 2P* -50.946536263 Ry :2P 001: 2P -50.029132187 Ry :3S 001: 3S -5.913975610 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.588 0.000 0.000 264.588 :1S 002: 1S -860.156838998 Ry :2S 002: 2S -108.289548482 Ry :2PP002: 2P* -96.646055159 Ry :2P 002: 2P -93.958777129 Ry :3S 002: 3S -13.047647326 Ry :3PP002: 3P* -9.136657094 Ry :3P 002: 3P -8.767645162 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255657704 Ry :2S 003: 2S -29.454124688 Ry :2PP003: 2P* -23.783365957 Ry :2P 003: 2P -23.512296618 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011224 0.000000 14883.069721 14889.080945 :RTO002: 2 39.352075 0.000000 34991.528580 35030.880656 :RTO003: 3 61.081626 0.000000 6037.130233 6098.211859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0000911 for atom 1 spin 1) 0.0000522 :BIG check (qbig,qrms,qtot) 0.304D-04 0.432D-04 0.522D-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 10.01673 DISTAN 0.0000169 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000201 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.6209 Expected 0.5746 Next 0.3053 All 0.6225 :INFO : Bounds 0.280D+00 0.200D+00 0.328D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.466 RED 0.621 PRED 0.575 NEXT 0.305 :INFO : DMIXM and Projections 0.200D+00 0.305D+00 :DIRP : |BROYD|= 0.203D-03 |PRATT|= 0.571D-04 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.475D-03 |PRATT|= 0.192D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292109 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.529 0.000 0.000 -85.529 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.529 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98373 *10**21 V / m**2 V20 TOT/SRF= 1.71796 -0.02501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99187 0.00000 0.00000 -0.99187 0.00000 0.00000 0.00000 -0.99187 0.00000 0.00000 -0.99187 0.00000 0.00000 0.00000 1.98373 0.00000 0.00000 1.98373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65092 *10**21 V / m**2 V20 TOT/SRF= 2.29577 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32546 0.00000 0.00000 -1.32546 0.00000 0.00000 0.00000 -1.32546 0.00000 0.00000 -1.32546 0.00000 0.00000 0.00000 2.65092 0.00000 0.00000 2.65092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81428 *10**21 V / m**2 V20 TOT/SRF= -0.70519 -0.04025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40714 0.00000 0.00000 0.40714 0.00000 0.00000 0.00000 0.40714 0.00000 0.00000 0.40714 0.00000 0.00000 0.00000 -0.81428 0.00000 0.00000 -0.81428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.317 0.000 0.000 -350.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926678E-02 :DEN : DENSITY INTEGRALS = -6541.717086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252023 -3.4252023 -3.4187970 -3.4187097 -3.4187097 :EIG00006: -3.4173595 -2.4779879 -2.0547871 -2.0547871 -2.0546671 :EIG00011: -2.0546671 -2.0546109 -2.0537455 -2.0533247 -2.0532873 :EIG00016: -2.0524810 -2.0522213 -1.0822818 -1.0822818 -1.0811057 :EIG00021: -0.3962428 -0.2535734 0.0990729 0.2382492 0.2509228 :EIG00026: 0.2509228 0.3006339 0.3412325 0.3412325 0.4097509 :EIG00031: 0.4166398 0.4628046 0.4817220 0.4817220 0.5102764 :EIG00036: 0.6164967 0.6657907 0.6657907 0.7163356 0.7707320 :EIG00041: 0.8426854 0.8547362 0.8592569 0.8879040 0.8879040 :EIG00046: 0.9089836 1.1133760 1.1964427 1.1964427 1.2130357 :EIG00051: 1.2539174 1.2539174 1.4579142 1.4732112 1.4738711 :EIG00056: 1.4738711 1.4876826 1.5586952 1.6444238 1.6870704 :EIG00061: 1.8240345 1.8338475 1.8985807 1.8985807 1.9211289 :EIG00066: 1.9211289 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250923 0.282411 2.00000000 :BAN00027: 27 0.263049 0.309262 2.00000000 :BAN00028: 28 0.294259 0.341232 2.00000000 :BAN00029: 29 0.314090 0.374167 2.00000000 :BAN00030: 30 0.349106 0.414254 2.00000000 :BAN00031: 31 0.353456 0.462928 2.00000000 :BAN00032: 32 0.396196 0.470919 2.00000000 :BAN00033: 33 0.402886 0.485048 1.96470620 :BAN00034: 34 0.427647 0.515589 1.74950017 :BAN00035: 35 0.441698 0.567784 0.27592515 :BAN00036: 36 0.465429 0.631996 0.00986848 :BAN00037: 37 0.529058 0.673353 0.00000000 :BAN00038: 38 0.533983 0.737276 0.00000000 :BAN00039: 39 0.675726 0.800647 0.00000000 :BAN00040: 40 0.728159 0.839358 0.00000000 :BAN00041: 41 0.789283 0.889578 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2215 0.0310 2.1343 4.3332 0.0000 1.2475 1.2960 1.1694 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2526 6.1431 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.045268 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.5003 0.2533 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.658666 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2859 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.769329 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721476992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318211258 Ry :2S 001: 2S -59.244524936 Ry :2PP001: 2P* -50.946521193 Ry :2P 001: 2P -50.029117037 Ry :3S 001: 3S -5.913962013 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.708 0.000 0.000 264.708 :1S 002: 1S -860.156856357 Ry :2S 002: 2S -108.289564679 Ry :2PP002: 2P* -96.646071622 Ry :2P 002: 2P -93.958793558 Ry :3S 002: 3S -13.047658680 Ry :3PP002: 3P* -9.136668390 Ry :3P 002: 3P -8.767656361 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255641260 Ry :2S 003: 2S -29.454112238 Ry :2PP003: 2P* -23.783353114 Ry :2P 003: 2P -23.512283802 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011248 0.000000 14883.068937 14889.080185 :RTO002: 2 39.352266 0.000000 34991.528322 35030.880588 :RTO003: 3 61.081590 0.000000 6037.130186 6098.211776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292109 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0000288 for atom 1 spin 1) 0.0000172 :BIG check (qbig,qrms,qtot) 0.959D-05 0.139D-04 0.172D-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 10.01671 DISTAN 0.0000069 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000085 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.4159 Expected 0.3053 Next 0.3276 All 0.4207 :INFO : Bounds 0.400D+00 0.200D+00 0.305D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.389 RED 0.416 PRED 0.305 NEXT 0.328 :INFO : DMIXM and Projections 0.200D+00 0.328D+00 :DIRP : |BROYD|= 0.547D-04 |PRATT|= 0.229D-04 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.806D-04 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.609 0.000 0.000 -85.609 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.609 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.609000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98398 *10**21 V / m**2 V20 TOT/SRF= 1.71818 -0.02501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99199 0.00000 0.00000 -0.99199 0.00000 0.00000 0.00000 -0.99199 0.00000 0.00000 -0.99199 0.00000 0.00000 0.00000 1.98398 0.00000 0.00000 1.98398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65155 *10**21 V / m**2 V20 TOT/SRF= 2.29631 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32578 0.00000 0.00000 -1.32578 0.00000 0.00000 0.00000 -1.32578 0.00000 0.00000 -1.32578 0.00000 0.00000 0.00000 2.65155 0.00000 0.00000 2.65155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81436 *10**21 V / m**2 V20 TOT/SRF= -0.70525 -0.04026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 -0.81436 0.00000 0.00000 -0.81436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.542 0.000 0.000 -350.542 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926662E-02 :DEN : DENSITY INTEGRALS = -6541.717015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252037 -3.4252037 -3.4187973 -3.4187110 -3.4187110 :EIG00006: -3.4173598 -2.4779892 -2.0547877 -2.0547877 -2.0546676 :EIG00011: -2.0546676 -2.0546116 -2.0537462 -2.0533250 -2.0532876 :EIG00016: -2.0524813 -2.0522216 -1.0822836 -1.0822836 -1.0811057 :EIG00021: -0.3962432 -0.2535739 0.0990727 0.2382484 0.2509224 :EIG00026: 0.2509224 0.3006326 0.3412320 0.3412320 0.4097507 :EIG00031: 0.4166394 0.4628031 0.4817217 0.4817217 0.5102748 :EIG00036: 0.6164956 0.6657906 0.6657906 0.7163354 0.7707317 :EIG00041: 0.8426841 0.8547360 0.8592567 0.8879033 0.8879033 :EIG00046: 0.9089835 1.1133756 1.1964427 1.1964427 1.2130356 :EIG00051: 1.2539167 1.2539167 1.4579133 1.4732115 1.4738713 :EIG00056: 1.4738713 1.4876824 1.5586947 1.6444234 1.6870694 :EIG00061: 1.8240349 1.8338475 1.8985799 1.8985799 1.9211286 :EIG00066: 1.9211286 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250922 0.282411 2.00000000 :BAN00027: 27 0.263048 0.309261 2.00000000 :BAN00028: 28 0.294258 0.341232 2.00000000 :BAN00029: 29 0.314089 0.374166 2.00000000 :BAN00030: 30 0.349105 0.414253 2.00000000 :BAN00031: 31 0.353455 0.462927 2.00000000 :BAN00032: 32 0.396196 0.470919 2.00000000 :BAN00033: 33 0.402885 0.485047 1.96470720 :BAN00034: 34 0.427647 0.515589 1.74949848 :BAN00035: 35 0.441697 0.567783 0.27592683 :BAN00036: 36 0.465429 0.631994 0.00986748 :BAN00037: 37 0.529057 0.673353 0.00000000 :BAN00038: 38 0.533982 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800647 0.00000000 :BAN00040: 40 0.728158 0.839358 0.00000000 :BAN00041: 41 0.789282 0.889578 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2215 0.0310 2.1343 4.3332 0.0000 1.2475 1.2960 1.1694 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2526 6.1432 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.045625 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.5003 0.2533 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.658687 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2859 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.769313 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721523840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318209506 Ry :2S 001: 2S -59.244526003 Ry :2PP001: 2P* -50.946521942 Ry :2P 001: 2P -50.029117814 Ry :3S 001: 3S -5.913963070 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.844 0.000 0.000 264.844 :1S 002: 1S -860.156856517 Ry :2S 002: 2S -108.289565137 Ry :2PP002: 2P* -96.646072032 Ry :2P 002: 2P -93.958793975 Ry :3S 002: 3S -13.047659196 Ry :3PP002: 3P* -9.136668893 Ry :3P 002: 3P -8.767656857 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255640435 Ry :2S 003: 2S -29.454112440 Ry :2PP003: 2P* -23.783353197 Ry :2P 003: 2P -23.512283893 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011245 0.000000 14883.068863 14889.080109 :RTO002: 2 39.352256 0.000000 34991.528294 35030.880550 :RTO003: 3 61.081596 0.000000 6037.130175 6098.211771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903232 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000200 for atom 1 spin 1) 0.0000115 :BIG check (qbig,qrms,qtot) 0.668D-05 0.953D-05 0.115D-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 10.01671 DISTAN 0.0000033 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000057 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.5789 Expected 0.3276 Next 0.1609 All 0.6570 :INFO : Bounds 0.304D+00 0.200D+00 0.622D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.372 RED 0.579 PRED 0.328 NEXT 0.161 :INFO : DMIXM and Projections 0.200D+00 0.161D+00 :DIRP : |BROYD|= 0.401D-04 |PRATT|= 0.107D-04 ANGLE= 13.9 DEGREES :DIRB : |BROYD|= 0.994D-04 |PRATT|= 0.530D-04 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903186 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994880 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.698 0.000 0.000 -85.698 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.698 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.698000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98436 *10**21 V / m**2 V20 TOT/SRF= 1.71851 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99218 0.00000 0.00000 -0.99218 0.00000 0.00000 0.00000 -0.99218 0.00000 0.00000 -0.99218 0.00000 0.00000 0.00000 1.98436 0.00000 0.00000 1.98436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65184 *10**21 V / m**2 V20 TOT/SRF= 2.29656 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32592 0.00000 0.00000 -1.32592 0.00000 0.00000 0.00000 -1.32592 0.00000 0.00000 -1.32592 0.00000 0.00000 0.00000 2.65184 0.00000 0.00000 2.65184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81439 *10**21 V / m**2 V20 TOT/SRF= -0.70528 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40719 0.00000 0.00000 0.40719 0.00000 0.00000 0.00000 0.40719 0.00000 0.00000 0.40719 0.00000 0.00000 0.00000 -0.81439 0.00000 0.00000 -0.81439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.691 0.000 0.000 -350.691 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156109E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926651E-02 :DEN : DENSITY INTEGRALS = -6541.716966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252053 -3.4252053 -3.4187984 -3.4187127 -3.4187127 :EIG00006: -3.4173610 -2.4779899 -2.0547878 -2.0547878 -2.0546677 :EIG00011: -2.0546677 -2.0546117 -2.0537463 -2.0533248 -2.0532874 :EIG00016: -2.0524811 -2.0522214 -1.0822846 -1.0822846 -1.0811054 :EIG00021: -0.3962434 -0.2535741 0.0990724 0.2382475 0.2509218 :EIG00026: 0.2509218 0.3006312 0.3412315 0.3412315 0.4097500 :EIG00031: 0.4166386 0.4628015 0.4817210 0.4817210 0.5102731 :EIG00036: 0.6164949 0.6657903 0.6657903 0.7163353 0.7707314 :EIG00041: 0.8426832 0.8547357 0.8592566 0.8879029 0.8879029 :EIG00046: 0.9089832 1.1133753 1.1964427 1.1964427 1.2130355 :EIG00051: 1.2539163 1.2539163 1.4579127 1.4732117 1.4738715 :EIG00056: 1.4738715 1.4876823 1.5586944 1.6444230 1.6870687 :EIG00061: 1.8240352 1.8338476 1.8985793 1.8985793 1.9211285 :EIG00066: 1.9211285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250922 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309260 2.00000000 :BAN00028: 28 0.294258 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374165 2.00000000 :BAN00030: 30 0.349104 0.414252 2.00000000 :BAN00031: 31 0.353455 0.462925 2.00000000 :BAN00032: 32 0.396195 0.470918 2.00000000 :BAN00033: 33 0.402884 0.485047 1.96470829 :BAN00034: 34 0.427646 0.515589 1.74949783 :BAN00035: 35 0.441696 0.567783 0.27592810 :BAN00036: 36 0.465428 0.631994 0.00986578 :BAN00037: 37 0.529056 0.673353 0.00000000 :BAN00038: 38 0.533980 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728157 0.839357 0.00000000 :BAN00041: 41 0.789282 0.889578 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2216 0.0310 2.1343 4.3332 0.0000 1.2475 1.2960 1.1694 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2526 6.1432 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.045789 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.5003 0.2533 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.658726 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2859 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.769304 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721565501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9514874351 = 26.2704434785 sum_i Sigma_oo(i)*n(i)/2= 82.5254063157 *n/2= 82.5520816111 :EORB -0.676274929598 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318208352 Ry :2S 001: 2S -59.244527483 Ry :2PP001: 2P* -50.946523120 Ry :2P 001: 2P -50.029119019 Ry :3S 001: 3S -5.913964612 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.935 0.000 0.000 264.935 :1S 002: 1S -860.156855968 Ry :2S 002: 2S -108.289564869 Ry :2PP002: 2P* -96.646071716 Ry :2P 002: 2P -93.958793665 Ry :3S 002: 3S -13.047659217 Ry :3PP002: 3P* -9.136668905 Ry :3P 002: 3P -8.767656869 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255639325 Ry :2S 003: 2S -29.454112040 Ry :2PP003: 2P* -23.783352709 Ry :2P 003: 2P -23.512283411 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011244 0.000000 14883.068831 14889.080075 :RTO002: 2 39.352242 0.000000 34991.528280 35030.880522 :RTO003: 3 61.081596 0.000000 6037.130167 6098.211763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903186 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000024 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000094 for atom 1 spin 1) 0.0000052 :BIG check (qbig,qrms,qtot) 0.313D-05 0.442D-05 0.525D-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 10.01671 DISTAN 0.0000010 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000027 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.4005 Expected 0.1609 Next 0.1163 All 0.4630 :INFO : Bounds 0.400D+00 0.200D+00 0.860D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.397 RED 0.400 PRED 0.161 NEXT 0.116 :INFO : DMIXM and Projections 0.200D+00 0.116D+00 :DIRP : |BROYD|= 0.904D-05 |PRATT|= 0.343D-05 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.344D-04 |PRATT|= 0.245D-04 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903190 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994882 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.756 0.000 0.000 -85.756 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.756 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.756000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98459 *10**21 V / m**2 V20 TOT/SRF= 1.71871 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99230 0.00000 0.00000 -0.99230 0.00000 0.00000 0.00000 -0.99230 0.00000 0.00000 -0.99230 0.00000 0.00000 0.00000 1.98459 0.00000 0.00000 1.98459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65181 *10**21 V / m**2 V20 TOT/SRF= 2.29653 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32590 0.00000 0.00000 -1.32590 0.00000 0.00000 0.00000 -1.32590 0.00000 0.00000 -1.32590 0.00000 0.00000 0.00000 2.65181 0.00000 0.00000 2.65181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81437 *10**21 V / m**2 V20 TOT/SRF= -0.70526 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 -0.81437 0.00000 0.00000 -0.81437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.674 0.000 0.000 -350.674 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156134E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333752E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926611E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926611E-02 :DEN : DENSITY INTEGRALS = -6541.716970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252060 -3.4252060 -3.4187995 -3.4187133 -3.4187133 :EIG00006: -3.4173621 -2.4779892 -2.0547876 -2.0547876 -2.0546675 :EIG00011: -2.0546675 -2.0546115 -2.0537461 -2.0533247 -2.0532873 :EIG00016: -2.0524810 -2.0522213 -1.0822840 -1.0822840 -1.0811047 :EIG00021: -0.3962434 -0.2535741 0.0990723 0.2382473 0.2509214 :EIG00026: 0.2509214 0.3006307 0.3412312 0.3412312 0.4097493 :EIG00031: 0.4166378 0.4628010 0.4817205 0.4817205 0.5102725 :EIG00036: 0.6164950 0.6657900 0.6657900 0.7163353 0.7707313 :EIG00041: 0.8426837 0.8547356 0.8592569 0.8879033 0.8879033 :EIG00046: 0.9089829 1.1133754 1.1964426 1.1964426 1.2130354 :EIG00051: 1.2539163 1.2539163 1.4579128 1.4732117 1.4738714 :EIG00056: 1.4738714 1.4876823 1.5586943 1.6444228 1.6870688 :EIG00061: 1.8240353 1.8338477 1.8985793 1.8985793 1.9211286 :EIG00066: 1.9211286 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294258 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374165 2.00000000 :BAN00030: 30 0.349104 0.414251 2.00000000 :BAN00031: 31 0.353454 0.462925 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402883 0.485046 1.96470868 :BAN00034: 34 0.427645 0.515589 1.74949868 :BAN00035: 35 0.441696 0.567782 0.27592783 :BAN00036: 36 0.465428 0.631994 0.00986482 :BAN00037: 37 0.529055 0.673352 0.00000000 :BAN00038: 38 0.533980 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728157 0.839357 0.00000000 :BAN00041: 41 0.789282 0.889578 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974412 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0176 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641762 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772723 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724056590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318208144 Ry :2S 001: 2S -59.244528019 Ry :2PP001: 2P* -50.946523563 Ry :2P 001: 2P -50.029119470 Ry :3S 001: 3S -5.913965410 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.924 0.000 0.000 264.924 :1S 002: 1S -860.156855498 Ry :2S 002: 2S -108.289564452 Ry :2PP002: 2P* -96.646071285 Ry :2P 002: 2P -93.958793236 Ry :3S 002: 3S -13.047659031 Ry :3PP002: 3P* -9.136668720 Ry :3P 002: 3P -8.767656687 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255638205 Ry :2S 003: 2S -29.454110900 Ry :2PP003: 2P* -23.783351565 Ry :2P 003: 2P -23.512282267 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011743 0.000000 14883.068840 14889.080583 :RTO002: 2 39.350213 0.000000 34991.528284 35030.878497 :RTO003: 3 61.081863 0.000000 6037.130167 6098.212030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901363 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903190 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010978 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000677 :DIS : CHARGE DISTANCE ( 0.0010978 for atom 1 spin 1) 0.0005233 :BIG check (qbig,qrms,qtot) 0.366D-03 0.498D-03 0.523D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002848 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 103.2451 Expected 0.1163 Next 0.0095 All 106.8717 :INFO : Bounds 0.100D+00 0.200D+00 0.105D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.539 RED 103.245 PRED 0.116 NEXT 0.010 :INFO : DMIXM and Projections 0.100D+00 0.951D-02 :DIRP : |BROYD|= 0.416D-04 |PRATT|= 0.178D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.908D-04 |PRATT|= 0.131D-02 ANGLE= 98.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.750 0.000 0.000 -85.750 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.750 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.750000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98444 *10**21 V / m**2 V20 TOT/SRF= 1.71858 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99222 0.00000 0.00000 -0.99222 0.00000 0.00000 0.00000 -0.99222 0.00000 0.00000 -0.99222 0.00000 0.00000 0.00000 1.98444 0.00000 0.00000 1.98444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65110 *10**21 V / m**2 V20 TOT/SRF= 2.29592 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32555 0.00000 0.00000 -1.32555 0.00000 0.00000 0.00000 -1.32555 0.00000 0.00000 -1.32555 0.00000 0.00000 0.00000 2.65110 0.00000 0.00000 2.65110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81432 *10**21 V / m**2 V20 TOT/SRF= -0.70522 -0.04026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40716 0.00000 0.00000 0.40716 0.00000 0.00000 0.00000 0.40716 0.00000 0.00000 0.40716 0.00000 0.00000 0.00000 -0.81432 0.00000 0.00000 -0.81432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.613 0.000 0.000 -350.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333569E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333569E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926715E-02 :DEN : DENSITY INTEGRALS = -6541.716931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252063 -3.4252063 -3.4187999 -3.4187136 -3.4187136 :EIG00006: -3.4173624 -2.4779886 -2.0547876 -2.0547876 -2.0546676 :EIG00011: -2.0546676 -2.0546115 -2.0537461 -2.0533250 -2.0532876 :EIG00016: -2.0524813 -2.0522216 -1.0822831 -1.0822831 -1.0811047 :EIG00021: -0.3962434 -0.2535740 0.0990724 0.2382471 0.2509212 :EIG00026: 0.2509212 0.3006304 0.3412311 0.3412311 0.4097492 :EIG00031: 0.4166376 0.4628007 0.4817203 0.4817203 0.5102723 :EIG00036: 0.6164960 0.6657900 0.6657900 0.7163355 0.7707314 :EIG00041: 0.8426844 0.8547354 0.8592572 0.8879036 0.8879036 :EIG00046: 0.9089827 1.1133756 1.1964425 1.1964425 1.2130357 :EIG00051: 1.2539165 1.2539165 1.4579130 1.4732116 1.4738714 :EIG00056: 1.4738714 1.4876823 1.5586943 1.6444231 1.6870697 :EIG00061: 1.8240351 1.8338475 1.8985798 1.8985798 1.9211287 :EIG00066: 1.9211287 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294257 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349104 0.414251 2.00000000 :BAN00031: 31 0.353454 0.462925 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402883 0.485046 1.96470915 :BAN00034: 34 0.427645 0.515589 1.74949915 :BAN00035: 35 0.441695 0.567782 0.27592730 :BAN00036: 36 0.465428 0.631995 0.00986440 :BAN00037: 37 0.529055 0.673352 0.00000000 :BAN00038: 38 0.533980 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800647 0.00000000 :BAN00040: 40 0.728158 0.839357 0.00000000 :BAN00041: 41 0.789282 0.889578 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974358 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0176 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641810 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772725 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724062399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318209798 Ry :2S 001: 2S -59.244528382 Ry :2PP001: 2P* -50.946524073 Ry :2P 001: 2P -50.029119967 Ry :3S 001: 3S -5.913965754 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.886 0.000 0.000 264.886 :1S 002: 1S -860.156856290 Ry :2S 002: 2S -108.289564958 Ry :2PP002: 2P* -96.646071840 Ry :2P 002: 2P -93.958793784 Ry :3S 002: 3S -13.047659185 Ry :3PP002: 3P* -9.136668878 Ry :3P 002: 3P -8.767656844 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255639072 Ry :2S 003: 2S -29.454111159 Ry :2PP003: 2P* -23.783351895 Ry :2P 003: 2P -23.512282593 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011745 0.000000 14883.068918 14889.080663 :RTO002: 2 39.350219 0.000000 34991.528330 35030.878549 :RTO003: 3 61.081858 0.000000 6037.130174 6098.212032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901357 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001756 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0010956 for atom 1 spin 1) 0.0005226 :BIG check (qbig,qrms,qtot) 0.365D-03 0.497D-03 0.523D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001034 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002848 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 1.0023 Expected 0.0095 Next 0.0041 All 1.0002 :INFO : Bounds 0.100D+00 0.200D+00 0.245D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 1.002 PRED 0.010 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.408D-02 :DIRP : |BROYD|= 0.460D-04 |PRATT|= 0.185D-03 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.131D-02 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.727 0.000 0.000 -85.727 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.727 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.727000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98498 *10**21 V / m**2 V20 TOT/SRF= 1.71904 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99249 0.00000 0.00000 -0.99249 0.00000 0.00000 0.00000 -0.99249 0.00000 0.00000 -0.99249 0.00000 0.00000 0.00000 1.98498 0.00000 0.00000 1.98498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65146 *10**21 V / m**2 V20 TOT/SRF= 2.29623 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32573 0.00000 0.00000 -1.32573 0.00000 0.00000 0.00000 -1.32573 0.00000 0.00000 -1.32573 0.00000 0.00000 0.00000 2.65146 0.00000 0.00000 2.65146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81434 *10**21 V / m**2 V20 TOT/SRF= -0.70524 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 -0.81434 0.00000 0.00000 -0.81434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.643 0.000 0.000 -350.643 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156121E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333740E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926633E-02 :DEN : DENSITY INTEGRALS = -6541.716967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252070 -3.4252070 -3.4188009 -3.4187143 -3.4187143 :EIG00006: -3.4173634 -2.4779900 -2.0547867 -2.0547867 -2.0546667 :EIG00011: -2.0546667 -2.0546106 -2.0537452 -2.0533239 -2.0532865 :EIG00016: -2.0524802 -2.0522205 -1.0822850 -1.0822850 -1.0811054 :EIG00021: -0.3962431 -0.2535737 0.0990722 0.2382472 0.2509212 :EIG00026: 0.2509212 0.3006303 0.3412312 0.3412312 0.4097485 :EIG00031: 0.4166369 0.4628003 0.4817200 0.4817200 0.5102717 :EIG00036: 0.6164943 0.6657895 0.6657895 0.7163355 0.7707313 :EIG00041: 0.8426827 0.8547356 0.8592564 0.8879028 0.8879028 :EIG00046: 0.9089827 1.1133752 1.1964427 1.1964427 1.2130353 :EIG00051: 1.2539164 1.2539164 1.4579128 1.4732120 1.4738712 :EIG00056: 1.4738712 1.4876823 1.5586943 1.6444226 1.6870681 :EIG00061: 1.8240355 1.8338478 1.8985792 1.8985792 1.9211286 :EIG00066: 1.9211286 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294257 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349104 0.414251 2.00000000 :BAN00031: 31 0.353454 0.462924 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402882 0.485046 1.96470888 :BAN00034: 34 0.427645 0.515588 1.74949934 :BAN00035: 35 0.441695 0.567782 0.27592855 :BAN00036: 36 0.465428 0.631993 0.00986324 :BAN00037: 37 0.529054 0.673352 0.00000000 :BAN00038: 38 0.533979 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728156 0.839357 0.00000000 :BAN00041: 41 0.789281 0.889577 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974281 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0176 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641801 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772729 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724067009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318208461 Ry :2S 001: 2S -59.244529564 Ry :2PP001: 2P* -50.946524969 Ry :2P 001: 2P -50.029120888 Ry :3S 001: 3S -5.913966644 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.905 0.000 0.000 264.905 :1S 002: 1S -860.156853922 Ry :2S 002: 2S -108.289563017 Ry :2PP002: 2P* -96.646069815 Ry :2P 002: 2P -93.958791770 Ry :3S 002: 3S -13.047658188 Ry :3PP002: 3P* -9.136667880 Ry :3P 002: 3P -8.767655858 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255639242 Ry :2S 003: 2S -29.454111645 Ry :2PP003: 2P* -23.783352334 Ry :2P 003: 2P -23.512283035 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011738 0.000000 14883.068899 14889.080637 :RTO002: 2 39.350199 0.000000 34991.528296 35030.878495 :RTO003: 3 61.081865 0.000000 6037.130171 6098.212035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810366 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0010882 for atom 1 spin 1) 0.0005201 :BIG check (qbig,qrms,qtot) 0.363D-03 0.494D-03 0.520D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001027 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002828 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9930 Expected 0.0041 Next 0.0065 All 0.9931 :INFO : Bounds 0.101D+00 0.200D+00 0.153D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.862 RED 0.993 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.101D+00 0.653D-02 :DIRP : |BROYD|= 0.100D-04 |PRATT|= 0.195D-03 ANGLE= 120.0 DEGREES :DIRB : |BROYD|= 0.319D-04 |PRATT|= 0.131D-02 ANGLE= 121.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996774 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.738 0.000 0.000 -85.738 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.738 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.738000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98488 *10**21 V / m**2 V20 TOT/SRF= 1.71895 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99244 0.00000 0.00000 -0.99244 0.00000 0.00000 0.00000 -0.99244 0.00000 0.00000 -0.99244 0.00000 0.00000 0.00000 1.98488 0.00000 0.00000 1.98488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65131 *10**21 V / m**2 V20 TOT/SRF= 2.29610 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32565 0.00000 0.00000 -1.32565 0.00000 0.00000 0.00000 -1.32565 0.00000 0.00000 -1.32565 0.00000 0.00000 0.00000 2.65131 0.00000 0.00000 2.65131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81433 *10**21 V / m**2 V20 TOT/SRF= -0.70523 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40716 0.00000 0.00000 0.40716 0.00000 0.00000 0.00000 0.40716 0.00000 0.00000 0.40716 0.00000 0.00000 0.00000 -0.81433 0.00000 0.00000 -0.81433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.617 0.000 0.000 -350.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926656E-02 :DEN : DENSITY INTEGRALS = -6541.717022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252070 -3.4252070 -3.4188005 -3.4187143 -3.4187143 :EIG00006: -3.4173631 -2.4779905 -2.0547857 -2.0547857 -2.0546657 :EIG00011: -2.0546657 -2.0546096 -2.0537442 -2.0533230 -2.0532856 :EIG00016: -2.0524793 -2.0522196 -1.0822854 -1.0822854 -1.0811059 :EIG00021: -0.3962427 -0.2535733 0.0990723 0.2382472 0.2509214 :EIG00026: 0.2509214 0.3006303 0.3412314 0.3412314 0.4097487 :EIG00031: 0.4166372 0.4628002 0.4817202 0.4817202 0.5102717 :EIG00036: 0.6164942 0.6657897 0.6657897 0.7163355 0.7707315 :EIG00041: 0.8426824 0.8547356 0.8592561 0.8879025 0.8879025 :EIG00046: 0.9089829 1.1133751 1.1964428 1.1964428 1.2130354 :EIG00051: 1.2539165 1.2539165 1.4579129 1.4732122 1.4738712 :EIG00056: 1.4738712 1.4876823 1.5586944 1.6444227 1.6870680 :EIG00061: 1.8240355 1.8338477 1.8985791 1.8985791 1.9211286 :EIG00066: 1.9211286 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294258 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349104 0.414251 2.00000000 :BAN00031: 31 0.353454 0.462924 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402883 0.485046 1.96470889 :BAN00034: 34 0.427645 0.515588 1.74949892 :BAN00035: 35 0.441695 0.567782 0.27592909 :BAN00036: 36 0.465428 0.631993 0.00986310 :BAN00037: 37 0.529054 0.673352 0.00000000 :BAN00038: 38 0.533979 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728156 0.839357 0.00000000 :BAN00041: 41 0.789281 0.889577 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129942 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974394 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0176 0.0105 0.4924 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641806 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279813 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772726 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000005 :SUM : SUM OF EIGENVALUES = -86.724042400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318208642 Ry :2S 001: 2S -59.244529500 Ry :2PP001: 2P* -50.946524933 Ry :2P 001: 2P -50.029120850 Ry :3S 001: 3S -5.913966554 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.889 0.000 0.000 264.889 :1S 002: 1S -860.156852520 Ry :2S 002: 2S -108.289561737 Ry :2PP002: 2P* -96.646068514 Ry :2P 002: 2P -93.958790472 Ry :3S 002: 3S -13.047657177 Ry :3PP002: 3P* -9.136666874 Ry :3P 002: 3P -8.767654858 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255640289 Ry :2S 003: 2S -29.454112505 Ry :2PP003: 2P* -23.783353217 Ry :2P 003: 2P -23.512283916 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011739 0.000000 14883.068911 14889.080650 :RTO002: 2 39.350186 0.000000 34991.528290 35030.878477 :RTO003: 3 61.081870 0.000000 6037.130173 6098.212044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901326 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99609 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000656 :DIS : CHARGE DISTANCE ( 0.0010873 for atom 1 spin 1) 0.0005202 :BIG check (qbig,qrms,qtot) 0.362D-03 0.493D-03 0.520D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001031 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002829 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.0023 Expected 0.0065 Next 0.0065 All 1.0004 :INFO : Bounds 0.101D+00 0.200D+00 0.154D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 1.002 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.101D+00 0.650D-02 :DIRP : |BROYD|= 0.558D-05 |PRATT|= 0.209D-03 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.250D-04 |PRATT|= 0.132D-02 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799040 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.728 0.000 0.000 -85.728 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.728 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.728000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98495 *10**21 V / m**2 V20 TOT/SRF= 1.71902 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99248 0.00000 0.00000 -0.99248 0.00000 0.00000 0.00000 -0.99248 0.00000 0.00000 -0.99248 0.00000 0.00000 0.00000 1.98495 0.00000 0.00000 1.98495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65128 *10**21 V / m**2 V20 TOT/SRF= 2.29607 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32564 0.00000 0.00000 -1.32564 0.00000 0.00000 0.00000 -1.32564 0.00000 0.00000 -1.32564 0.00000 0.00000 0.00000 2.65128 0.00000 0.00000 2.65128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81433 *10**21 V / m**2 V20 TOT/SRF= -0.70523 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 -0.81433 0.00000 0.00000 -0.81433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.628 0.000 0.000 -350.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333703E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333703E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926669E-02 :DEN : DENSITY INTEGRALS = -6541.716968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252074 -3.4252074 -3.4188012 -3.4187148 -3.4187148 :EIG00006: -3.4173637 -2.4779906 -2.0547861 -2.0547861 -2.0546660 :EIG00011: -2.0546660 -2.0546100 -2.0537445 -2.0533234 -2.0532860 :EIG00016: -2.0524797 -2.0522200 -1.0822855 -1.0822855 -1.0811059 :EIG00021: -0.3962428 -0.2535734 0.0990723 0.2382471 0.2509212 :EIG00026: 0.2509212 0.3006300 0.3412313 0.3412313 0.4097484 :EIG00031: 0.4166368 0.4627999 0.4817199 0.4817199 0.5102713 :EIG00036: 0.6164942 0.6657895 0.6657895 0.7163355 0.7707314 :EIG00041: 0.8426823 0.8547355 0.8592561 0.8879025 0.8879025 :EIG00046: 0.9089828 1.1133751 1.1964428 1.1964428 1.2130354 :EIG00051: 1.2539165 1.2539165 1.4579129 1.4732122 1.4738712 :EIG00056: 1.4738712 1.4876823 1.5586943 1.6444227 1.6870680 :EIG00061: 1.8240356 1.8338478 1.8985792 1.8985792 1.9211286 :EIG00066: 1.9211286 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309258 2.00000000 :BAN00028: 28 0.294257 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349103 0.414250 2.00000000 :BAN00031: 31 0.353454 0.462924 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402882 0.485045 1.96470909 :BAN00034: 34 0.427644 0.515588 1.74949929 :BAN00035: 35 0.441695 0.567782 0.27592907 :BAN00036: 36 0.465428 0.631993 0.00986255 :BAN00037: 37 0.529054 0.673352 0.00000000 :BAN00038: 38 0.533979 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728156 0.839356 0.00000000 :BAN00041: 41 0.789281 0.889577 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974333 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641826 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772729 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724065256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318209391 Ry :2S 001: 2S -59.244530402 Ry :2PP001: 2P* -50.946525824 Ry :2P 001: 2P -50.029121742 Ry :3S 001: 3S -5.913967113 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.896 0.000 0.000 264.896 :1S 002: 1S -860.156853027 Ry :2S 002: 2S -108.289562185 Ry :2PP002: 2P* -96.646068971 Ry :2P 002: 2P -93.958790928 Ry :3S 002: 3S -13.047657553 Ry :3PP002: 3P* -9.136667249 Ry :3P 002: 3P -8.767655232 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255640251 Ry :2S 003: 2S -29.454112493 Ry :2PP003: 2P* -23.783353201 Ry :2P 003: 2P -23.512283900 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011737 0.000000 14883.068921 14889.080659 :RTO002: 2 39.350190 0.000000 34991.528300 35030.878490 :RTO003: 3 61.081869 0.000000 6037.130172 6098.212041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779162 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901321 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799040 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000661 :DIS : CHARGE DISTANCE ( 0.0010848 for atom 1 spin 1) 0.0005192 :BIG check (qbig,qrms,qtot) 0.362D-03 0.492D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001028 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002823 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.9974 Expected 0.0065 Next 0.0060 All 0.9978 :INFO : Bounds 0.101D+00 0.200D+00 0.167D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.360 RED 0.997 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.101D+00 0.598D-02 :DIRP : |BROYD|= 0.858D-05 |PRATT|= 0.220D-03 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.146D-04 |PRATT|= 0.132D-02 ANGLE= 112.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996774 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.732 0.000 0.000 -85.732 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.732 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98490 *10**21 V / m**2 V20 TOT/SRF= 1.71898 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99245 0.00000 0.00000 -0.99245 0.00000 0.00000 0.00000 -0.99245 0.00000 0.00000 -0.99245 0.00000 0.00000 0.00000 1.98490 0.00000 0.00000 1.98490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65143 *10**21 V / m**2 V20 TOT/SRF= 2.29621 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32571 0.00000 0.00000 -1.32571 0.00000 0.00000 0.00000 -1.32571 0.00000 0.00000 -1.32571 0.00000 0.00000 0.00000 2.65143 0.00000 0.00000 2.65143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81434 *10**21 V / m**2 V20 TOT/SRF= -0.70524 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 0.40717 0.00000 0.00000 0.40717 0.00000 0.00000 0.00000 -0.81434 0.00000 0.00000 -0.81434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.607 0.000 0.000 -350.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926629E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926629E-02 :DEN : DENSITY INTEGRALS = -6541.716969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252073 -3.4252073 -3.4188012 -3.4187146 -3.4187146 :EIG00006: -3.4173638 -2.4779902 -2.0547861 -2.0547861 -2.0546661 :EIG00011: -2.0546661 -2.0546100 -2.0537446 -2.0533234 -2.0532860 :EIG00016: -2.0524797 -2.0522200 -1.0822851 -1.0822851 -1.0811057 :EIG00021: -0.3962428 -0.2535735 0.0990722 0.2382472 0.2509211 :EIG00026: 0.2509211 0.3006302 0.3412312 0.3412312 0.4097483 :EIG00031: 0.4166367 0.4628001 0.4817199 0.4817199 0.5102715 :EIG00036: 0.6164943 0.6657894 0.6657894 0.7163355 0.7707313 :EIG00041: 0.8426826 0.8547355 0.8592562 0.8879026 0.8879026 :EIG00046: 0.9089827 1.1133751 1.1964428 1.1964428 1.2130353 :EIG00051: 1.2539165 1.2539165 1.4579129 1.4732121 1.4738711 :EIG00056: 1.4738711 1.4876823 1.5586943 1.6444226 1.6870680 :EIG00061: 1.8240355 1.8338477 1.8985792 1.8985792 1.9211286 :EIG00066: 1.9211286 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294257 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349103 0.414250 2.00000000 :BAN00031: 31 0.353454 0.462924 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402882 0.485045 1.96470893 :BAN00034: 34 0.427644 0.515588 1.74949962 :BAN00035: 35 0.441695 0.567782 0.27592876 :BAN00036: 36 0.465428 0.631993 0.00986269 :BAN00037: 37 0.529054 0.673352 0.00000000 :BAN00038: 38 0.533979 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728156 0.839357 0.00000000 :BAN00041: 41 0.789281 0.889577 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974271 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641805 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772729 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000008 :SUM : SUM OF EIGENVALUES = -86.724057931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318209866 Ry :2S 001: 2S -59.244530461 Ry :2PP001: 2P* -50.946525933 Ry :2P 001: 2P -50.029121846 Ry :3S 001: 3S -5.913967006 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.883 0.000 0.000 264.883 :1S 002: 1S -860.156853101 Ry :2S 002: 2S -108.289562248 Ry :2PP002: 2P* -96.646069036 Ry :2P 002: 2P -93.958790993 Ry :3S 002: 3S -13.047657601 Ry :3PP002: 3P* -9.136667297 Ry :3P 002: 3P -8.767655280 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255639907 Ry :2S 003: 2S -29.454112138 Ry :2PP003: 2P* -23.783352849 Ry :2P 003: 2P -23.512283548 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011738 0.000000 14883.068913 14889.080651 :RTO002: 2 39.350193 0.000000 34991.528289 35030.878482 :RTO003: 3 61.081868 0.000000 6037.130172 6098.212040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901328 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99609 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000665 :DIS : CHARGE DISTANCE ( 0.0010844 for atom 1 spin 1) 0.0005189 :BIG check (qbig,qrms,qtot) 0.361D-03 0.492D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002822 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.0006 Expected 0.0060 Next 0.0060 All 0.9996 :INFO : Bounds 0.101D+00 0.200D+00 0.166D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.614 RED 1.001 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.101D+00 0.602D-02 :DIRP : |BROYD|= 0.191D-04 |PRATT|= 0.234D-03 ANGLE= 84.7 DEGREES :DIRB : |BROYD|= 0.294D-04 |PRATT|= 0.132D-02 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810355 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.724 0.000 0.000 -85.724 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.724 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.724000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98478 *10**21 V / m**2 V20 TOT/SRF= 1.71887 -0.02501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99239 0.00000 0.00000 -0.99239 0.00000 0.00000 0.00000 -0.99239 0.00000 0.00000 -0.99239 0.00000 0.00000 0.00000 1.98478 0.00000 0.00000 1.98478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65178 *10**21 V / m**2 V20 TOT/SRF= 2.29651 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32589 0.00000 0.00000 -1.32589 0.00000 0.00000 0.00000 -1.32589 0.00000 0.00000 -1.32589 0.00000 0.00000 0.00000 2.65178 0.00000 0.00000 2.65178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81436 *10**21 V / m**2 V20 TOT/SRF= -0.70525 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 -0.81436 0.00000 0.00000 -0.81436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.571 0.000 0.000 -350.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333755E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333755E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926551E-02 :DEN : DENSITY INTEGRALS = -6541.716954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252069 -3.4252069 -3.4188011 -3.4187143 -3.4187143 :EIG00006: -3.4173637 -2.4779900 -2.0547864 -2.0547864 -2.0546664 :EIG00011: -2.0546664 -2.0546104 -2.0537449 -2.0533236 -2.0532862 :EIG00016: -2.0524799 -2.0522202 -1.0822848 -1.0822848 -1.0811056 :EIG00021: -0.3962429 -0.2535736 0.0990722 0.2382474 0.2509212 :EIG00026: 0.2509212 0.3006305 0.3412312 0.3412312 0.4097482 :EIG00031: 0.4166367 0.4628005 0.4817200 0.4817200 0.5102718 :EIG00036: 0.6164942 0.6657893 0.6657893 0.7163354 0.7707312 :EIG00041: 0.8426828 0.8547356 0.8592562 0.8879028 0.8879028 :EIG00046: 0.9089827 1.1133751 1.1964427 1.1964427 1.2130350 :EIG00051: 1.2539165 1.2539165 1.4579131 1.4732119 1.4738710 :EIG00056: 1.4738710 1.4876823 1.5586943 1.6444225 1.6870679 :EIG00061: 1.8240353 1.8338478 1.8985792 1.8985792 1.9211285 :EIG00066: 1.9211285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294257 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349104 0.414250 2.00000000 :BAN00031: 31 0.353454 0.462924 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402882 0.485046 1.96470844 :BAN00034: 34 0.427644 0.515588 1.74950008 :BAN00035: 35 0.441695 0.567782 0.27592835 :BAN00036: 36 0.465428 0.631993 0.00986313 :BAN00037: 37 0.529054 0.673352 0.00000000 :BAN00038: 38 0.533979 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728156 0.839357 0.00000000 :BAN00041: 41 0.789281 0.889577 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974198 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641783 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772738 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724061243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318210800 Ry :2S 001: 2S -59.244530701 Ry :2PP001: 2P* -50.946526261 Ry :2P 001: 2P -50.029122166 Ry :3S 001: 3S -5.913966748 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.862 0.000 0.000 264.862 :1S 002: 1S -860.156853441 Ry :2S 002: 2S -108.289562548 Ry :2PP002: 2P* -96.646069342 Ry :2P 002: 2P -93.958791298 Ry :3S 002: 3S -13.047657872 Ry :3PP002: 3P* -9.136667568 Ry :3P 002: 3P -8.767655551 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255639644 Ry :2S 003: 2S -29.454111864 Ry :2PP003: 2P* -23.783352578 Ry :2P 003: 2P -23.512283278 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011737 0.000000 14883.068885 14889.080622 :RTO002: 2 39.350198 0.000000 34991.528269 35030.878467 :RTO003: 3 61.081867 0.000000 6037.130172 6098.212039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001787 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000672 :DIS : CHARGE DISTANCE ( 0.0010875 for atom 1 spin 1) 0.0005199 :BIG check (qbig,qrms,qtot) 0.363D-03 0.493D-03 0.520D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001027 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002827 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9997 Expected 0.0060 Next 0.0040 All 1.0019 :INFO : Bounds 0.101D+00 0.200D+00 0.249D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.903 RED 1.000 PRED 0.006 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.402D-02 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.247D-03 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.294D-04 |PRATT|= 0.132D-02 ANGLE= 83.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.709 0.000 0.000 -85.709 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.709 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.709000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98489 *10**21 V / m**2 V20 TOT/SRF= 1.71896 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99244 0.00000 0.00000 -0.99244 0.00000 0.00000 0.00000 -0.99244 0.00000 0.00000 -0.99244 0.00000 0.00000 0.00000 1.98489 0.00000 0.00000 1.98489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65169 *10**21 V / m**2 V20 TOT/SRF= 2.29643 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32585 0.00000 0.00000 -1.32585 0.00000 0.00000 0.00000 -1.32585 0.00000 0.00000 -1.32585 0.00000 0.00000 0.00000 2.65169 0.00000 0.00000 2.65169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81436 *10**21 V / m**2 V20 TOT/SRF= -0.70526 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 -0.81436 0.00000 0.00000 -0.81436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.670 0.000 0.000 -350.670 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926614E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926614E-02 :DEN : DENSITY INTEGRALS = -6541.716950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252064 -3.4252064 -3.4188003 -3.4187138 -3.4187138 :EIG00006: -3.4173629 -2.4779900 -2.0547873 -2.0547873 -2.0546673 :EIG00011: -2.0546673 -2.0546113 -2.0537458 -2.0533245 -2.0532871 :EIG00016: -2.0524808 -2.0522211 -1.0822849 -1.0822849 -1.0811053 :EIG00021: -0.3962433 -0.2535740 0.0990721 0.2382473 0.2509213 :EIG00026: 0.2509213 0.3006306 0.3412312 0.3412312 0.4097488 :EIG00031: 0.4166373 0.4628007 0.4817203 0.4817203 0.5102721 :EIG00036: 0.6164943 0.6657896 0.6657896 0.7163353 0.7707312 :EIG00041: 0.8426828 0.8547356 0.8592564 0.8879028 0.8879028 :EIG00046: 0.9089828 1.1133752 1.1964427 1.1964427 1.2130352 :EIG00051: 1.2539162 1.2539162 1.4579127 1.4732118 1.4738712 :EIG00056: 1.4738712 1.4876823 1.5586943 1.6444226 1.6870681 :EIG00061: 1.8240354 1.8338478 1.8985791 1.8985791 1.9211285 :EIG00066: 1.9211285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294257 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349104 0.414251 2.00000000 :BAN00031: 31 0.353454 0.462925 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402883 0.485046 1.96470856 :BAN00034: 34 0.427645 0.515588 1.74949902 :BAN00035: 35 0.441695 0.567782 0.27592834 :BAN00036: 36 0.465428 0.631993 0.00986408 :BAN00037: 37 0.529054 0.673352 0.00000000 :BAN00038: 38 0.533979 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800646 0.00000000 :BAN00040: 40 0.728156 0.839357 0.00000000 :BAN00041: 41 0.789281 0.889577 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974310 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0176 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641773 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772727 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724068860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318208227 Ry :2S 001: 2S -59.244529067 Ry :2PP001: 2P* -50.946524505 Ry :2P 001: 2P -50.029120421 Ry :3S 001: 3S -5.913966085 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.921 0.000 0.000 264.921 :1S 002: 1S -860.156854808 Ry :2S 002: 2S -108.289563854 Ry :2PP002: 2P* -96.646070663 Ry :2P 002: 2P -93.958792617 Ry :3S 002: 3S -13.047658794 Ry :3PP002: 3P* -9.136668483 Ry :3P 002: 3P -8.767656457 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255638914 Ry :2S 003: 2S -29.454111513 Ry :2PP003: 2P* -23.783352183 Ry :2P 003: 2P -23.512282885 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011738 0.000000 14883.068878 14889.080616 :RTO002: 2 39.350208 0.000000 34991.528284 35030.878493 :RTO003: 3 61.081866 0.000000 6037.130169 6098.212035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000663 :DIS : CHARGE DISTANCE ( 0.0010917 for atom 1 spin 1) 0.0005208 :BIG check (qbig,qrms,qtot) 0.364D-03 0.495D-03 0.521D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01670 DISTAN 0.0001025 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002834 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0000 Expected 0.0040 Next 0.0021 All 1.0021 :INFO : Bounds 0.101D+00 0.200D+00 0.480D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.057 RED 1.000 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.101D+00 0.208D-02 :DIRP : |BROYD|= 0.123D-04 |PRATT|= 0.254D-03 ANGLE= 119.5 DEGREES :DIRB : |BROYD|= 0.262D-04 |PRATT|= 0.132D-02 ANGLE= 133.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903186 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799048 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.749 0.000 0.000 -85.749 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.749 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.749000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98481 *10**21 V / m**2 V20 TOT/SRF= 1.71889 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99240 0.00000 0.00000 -0.99240 0.00000 0.00000 0.00000 -0.99240 0.00000 0.00000 -0.99240 0.00000 0.00000 0.00000 1.98481 0.00000 0.00000 1.98481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65176 *10**21 V / m**2 V20 TOT/SRF= 2.29649 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32588 0.00000 0.00000 -1.32588 0.00000 0.00000 0.00000 -1.32588 0.00000 0.00000 -1.32588 0.00000 0.00000 0.00000 2.65176 0.00000 0.00000 2.65176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81436 *10**21 V / m**2 V20 TOT/SRF= -0.70526 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 -0.81436 0.00000 0.00000 -0.81436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.666 0.000 0.000 -350.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333773E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333773E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926598E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926598E-02 :DEN : DENSITY INTEGRALS = -6541.716952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74691 -0.08463 -0.66228 v5,v5c,v5x -0.74691 -0.08463 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252068 -3.4252068 -3.4188006 -3.4187141 -3.4187141 :EIG00006: -3.4173632 -2.4779890 -2.0547874 -2.0547874 -2.0546674 :EIG00011: -2.0546674 -2.0546114 -2.0537459 -2.0533246 -2.0532872 :EIG00016: -2.0524809 -2.0522212 -1.0822839 -1.0822839 -1.0811045 :EIG00021: -0.3962433 -0.2535740 0.0990723 0.2382471 0.2509211 :EIG00026: 0.2509211 0.3006302 0.3412310 0.3412310 0.4097487 :EIG00031: 0.4166370 0.4628004 0.4817201 0.4817201 0.5102718 :EIG00036: 0.6164951 0.6657898 0.6657898 0.7163355 0.7707313 :EIG00041: 0.8426838 0.8547355 0.8592571 0.8879034 0.8879034 :EIG00046: 0.9089827 1.1133755 1.1964427 1.1964427 1.2130354 :EIG00051: 1.2539164 1.2539164 1.4579129 1.4732119 1.4738714 :EIG00056: 1.4738714 1.4876824 1.5586943 1.6444228 1.6870688 :EIG00061: 1.8240355 1.8338479 1.8985794 1.8985794 1.9211287 :EIG00066: 1.9211287 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282410 2.00000000 :BAN00027: 27 0.263047 0.309259 2.00000000 :BAN00028: 28 0.294257 0.341231 2.00000000 :BAN00029: 29 0.314088 0.374164 2.00000000 :BAN00030: 30 0.349103 0.414251 2.00000000 :BAN00031: 31 0.353454 0.462924 2.00000000 :BAN00032: 32 0.396194 0.470918 2.00000000 :BAN00033: 33 0.402882 0.485046 1.96470915 :BAN00034: 34 0.427645 0.515588 1.74949942 :BAN00035: 35 0.441695 0.567782 0.27592788 :BAN00036: 36 0.465428 0.631994 0.00986355 :BAN00037: 37 0.529054 0.673352 0.00000000 :BAN00038: 38 0.533979 0.737275 0.00000000 :BAN00039: 39 0.675726 0.800647 0.00000000 :BAN00040: 40 0.728157 0.839357 0.00000000 :BAN00041: 41 0.789282 0.889578 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1343 4.3333 0.0000 1.2481 1.2970 1.1669 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2524 6.1429 0.3933 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.974302 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0176 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.641792 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772726 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724071468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318208116 Ry :2S 001: 2S -59.244528868 Ry :2PP001: 2P* -50.946524306 Ry :2P 001: 2P -50.029120223 Ry :3S 001: 3S -5.913966365 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.918 0.000 0.000 264.918 :1S 002: 1S -860.156855203 Ry :2S 002: 2S -108.289564168 Ry :2PP002: 2P* -96.646070992 Ry :2P 002: 2P -93.958792944 Ry :3S 002: 3S -13.047658909 Ry :3PP002: 3P* -9.136668595 Ry :3P 002: 3P -8.767656565 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255637889 Ry :2S 003: 2S -29.454110523 Ry :2PP003: 2P* -23.783351190 Ry :2P 003: 2P -23.512281892 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011742 0.000000 14883.068834 14889.080576 :RTO002: 2 39.350209 0.000000 34991.528301 35030.878510 :RTO003: 3 61.081859 0.000000 6037.130166 6098.212025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903186 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799048 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000681 :DIS : CHARGE DISTANCE ( 0.0010921 for atom 1 spin 1) 0.0005215 :BIG check (qbig,qrms,qtot) 0.364D-03 0.495D-03 0.522D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01671 DISTAN 0.0001029 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002835 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0021 Expected 0.0021 Next 0.3458 All 1.0005 :INFO : Bounds 0.100D+00 0.200D+00 0.289D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.078 RED 1.002 PRED 0.002 NEXT 0.346 :INFO : DMIXM and Projections 0.100D+00 0.346D+00 :DIRP : |BROYD|= 0.246D-02 |PRATT|= 0.256D-03 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.783D-02 |PRATT|= 0.132D-02 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0820292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291024 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.748 0.000 0.000 -85.748 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.748 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.748000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.98073 *10**21 V / m**2 V20 TOT/SRF= 1.71537 -0.02499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99037 0.00000 0.00000 -0.99037 0.00000 0.00000 0.00000 -0.99037 0.00000 0.00000 -0.99037 0.00000 0.00000 0.00000 1.98073 0.00000 0.00000 1.98073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.64894 *10**21 V / m**2 V20 TOT/SRF= 2.29405 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32447 0.00000 0.00000 -1.32447 0.00000 0.00000 0.00000 -1.32447 0.00000 0.00000 -1.32447 0.00000 0.00000 0.00000 2.64894 0.00000 0.00000 2.64894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81679 *10**21 V / m**2 V20 TOT/SRF= -0.70736 -0.04046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40840 0.00000 0.00000 0.40840 0.00000 0.00000 0.00000 0.40840 0.00000 0.00000 0.40840 0.00000 0.00000 0.00000 -0.81679 0.00000 0.00000 -0.81679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.546 0.000 0.000 -351.546 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930857E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930857E-02 :DEN : DENSITY INTEGRALS = -6541.703767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99560 -0.99560 :VZERO:v0,v0c,v0x -0.74704 -0.08477 -0.66227 v5,v5c,v5x -0.74704 -0.08477 -0.66227 :VZERY:v0,v0c,v0x -1.76221 -0.99560 -0.76661 v5,v5c,v5x -1.76221 -0.99560 -0.76661 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253574 -3.4253574 -3.4189033 -3.4188663 -3.4188663 :EIG00006: -3.4174662 -2.4781280 -2.0548290 -2.0548290 -2.0547090 :EIG00011: -2.0547090 -2.0546517 -2.0537863 -2.0533680 -2.0533306 :EIG00016: -2.0525240 -2.0522643 -1.0824239 -1.0824239 -1.0812105 :EIG00021: -0.3962021 -0.2535443 0.0990946 0.2382404 0.2509060 :EIG00026: 0.2509060 0.3005568 0.3412347 0.3412347 0.4096985 :EIG00031: 0.4165823 0.4626918 0.4816853 0.4816853 0.5101365 :EIG00036: 0.6164508 0.6657493 0.6657493 0.7163672 0.7707304 :EIG00041: 0.8425801 0.8547452 0.8591951 0.8878413 0.8878413 :EIG00046: 0.9090086 1.1133630 1.1964711 1.1964711 1.2130506 :EIG00051: 1.2539388 1.2539388 1.4579217 1.4732617 1.4738975 :EIG00056: 1.4738975 1.4877222 1.5586904 1.6444446 1.6870179 :EIG00061: 1.8240939 1.8338898 1.8985868 1.8985868 1.9211394 :EIG00066: 1.9211394 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250906 0.282406 2.00000000 :BAN00027: 27 0.263055 0.309187 2.00000000 :BAN00028: 28 0.294248 0.341235 2.00000000 :BAN00029: 29 0.314065 0.374089 2.00000000 :BAN00030: 30 0.349073 0.414196 2.00000000 :BAN00031: 31 0.353448 0.462816 2.00000000 :BAN00032: 32 0.396134 0.470916 2.00000000 :BAN00033: 33 0.402814 0.485007 1.96475103 :BAN00034: 34 0.427578 0.515554 1.74950676 :BAN00035: 35 0.441615 0.567739 0.27604385 :BAN00036: 36 0.465416 0.631940 0.00969836 :BAN00037: 37 0.528956 0.673310 0.00000000 :BAN00038: 38 0.533883 0.737255 0.00000000 :BAN00039: 39 0.675729 0.800632 0.00000000 :BAN00040: 40 0.728093 0.839326 0.00000000 :BAN00041: 41 0.789259 0.889516 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97386 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56676 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1343 4.3332 0.0000 1.2481 1.2973 1.1672 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3981 0.2524 6.1438 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.987707 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.4999 0.2532 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.646796 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2858 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.773368 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728135337 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.967549597 = 26.2718019221 sum_i Sigma_oo(i)*n(i)/2= 82.5338801269 *n/2= 82.564116897 :EORB -0.675682989688 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318396354 Ry :2S 001: 2S -59.244788467 Ry :2PP001: 2P* -50.946777545 Ry :2P 001: 2P -50.029373980 Ry :3S 001: 3S -5.914115822 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.577 0.000 0.000 265.577 :1S 002: 1S -860.156924000 Ry :2S 002: 2S -108.289617899 Ry :2PP002: 2P* -96.646126525 Ry :2P 002: 2P -93.958848232 Ry :3S 002: 3S -13.047705621 Ry :3PP002: 3P* -9.136714854 Ry :3P 002: 3P -8.767702573 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255847940 Ry :2S 003: 2S -29.454304574 Ry :2PP003: 2P* -23.783547180 Ry :2P 003: 2P -23.512477740 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011003 0.000000 14883.067533 14889.078536 :RTO002: 2 39.350716 0.000000 34991.531745 35030.882461 :RTO003: 3 61.083001 0.000000 6037.129946 6098.212947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899546 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798323 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0820292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291024 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001371 :DIS : CHARGE DISTANCE ( 0.0004718 for atom 1 spin 1) 0.0002599 :BIG check (qbig,qrms,qtot) 0.157D-03 0.221D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01771 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001241 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.7931 Expected 0.3458 Next 0.8383 All 0.4693 :INFO : Bounds 0.200D+00 0.200D+00 0.119D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 4.734 RED 0.793 PRED 0.346 NEXT 0.838 :INFO : DMIXM and Projections 0.119D+00 0.838D+00 :DIRP : |BROYD|= 0.624D-03 |PRATT|= 0.292D-03 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.736D-03 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900981 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.969 0.000 0.000 -85.969 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.969 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.969000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.97479 *10**21 V / m**2 V20 TOT/SRF= 1.71021 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98739 0.00000 0.00000 -0.98739 0.00000 0.00000 0.00000 -0.98739 0.00000 0.00000 -0.98739 0.00000 0.00000 0.00000 1.97479 0.00000 0.00000 1.97479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64872 *10**21 V / m**2 V20 TOT/SRF= 2.29386 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32436 0.00000 0.00000 -1.32436 0.00000 0.00000 0.00000 -1.32436 0.00000 0.00000 -1.32436 0.00000 0.00000 0.00000 2.64872 0.00000 0.00000 2.64872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81660 *10**21 V / m**2 V20 TOT/SRF= -0.70720 -0.04044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40830 0.00000 0.00000 0.40830 0.00000 0.00000 0.00000 0.40830 0.00000 0.00000 0.40830 0.00000 0.00000 0.00000 -0.81660 0.00000 0.00000 -0.81660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.415 0.000 0.000 -350.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336830E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336830E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929602E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929602E-02 :DEN : DENSITY INTEGRALS = -6541.708029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74704 -0.08477 -0.66227 v5,v5c,v5x -0.74704 -0.08477 -0.66227 :VZERY:v0,v0c,v0x -1.76216 -0.99557 -0.76659 v5,v5c,v5x -1.76216 -0.99557 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252803 -3.4252803 -3.4188138 -3.4187886 -3.4187886 :EIG00006: -3.4173766 -2.4781113 -2.0548378 -2.0548378 -2.0547178 :EIG00011: -2.0547178 -2.0546609 -2.0537954 -2.0533769 -2.0533395 :EIG00016: -2.0525329 -2.0522733 -1.0824088 -1.0824088 -1.0812000 :EIG00021: -0.3962129 -0.2535540 0.0990889 0.2382641 0.2509363 :EIG00026: 0.2509363 0.3006097 0.3412529 0.3412529 0.4097448 :EIG00031: 0.4166414 0.4627555 0.4817260 0.4817260 0.5102061 :EIG00036: 0.6164398 0.6657649 0.6657649 0.7163561 0.7707288 :EIG00041: 0.8425821 0.8547564 0.8591940 0.8878460 0.8878460 :EIG00046: 0.9090223 1.1133646 1.1964654 1.1964654 1.2130397 :EIG00051: 1.2539323 1.2539323 1.4579228 1.4732454 1.4738899 :EIG00056: 1.4738899 1.4877128 1.5586981 1.6444388 1.6870129 :EIG00061: 1.8240844 1.8338864 1.8985805 1.8985805 1.9211397 :EIG00066: 1.9211397 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250936 0.282409 2.00000000 :BAN00027: 27 0.263071 0.309240 2.00000000 :BAN00028: 28 0.294262 0.341253 2.00000000 :BAN00029: 29 0.314089 0.374146 2.00000000 :BAN00030: 30 0.349115 0.414254 2.00000000 :BAN00031: 31 0.353487 0.462879 2.00000000 :BAN00032: 32 0.396178 0.470918 2.00000000 :BAN00033: 33 0.402874 0.485050 1.96469262 :BAN00034: 34 0.427630 0.515581 1.74945996 :BAN00035: 35 0.441681 0.567769 0.27603012 :BAN00036: 36 0.465425 0.631937 0.00981730 :BAN00037: 37 0.529017 0.673326 0.00000000 :BAN00038: 38 0.533944 0.737264 0.00000000 :BAN00039: 39 0.675726 0.800639 0.00000000 :BAN00040: 40 0.728094 0.839327 0.00000000 :BAN00041: 41 0.789255 0.889521 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2224 0.0310 2.1343 4.3331 0.0000 1.2526 1.2989 1.1683 2.5026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2527 6.1440 0.3933 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.048654 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2797 1.4999 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.678464 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2858 0.3350 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771557 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725769777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318295374 Ry :2S 001: 2S -59.244671635 Ry :2PP001: 2P* -50.946662033 Ry :2P 001: 2P -50.029258363 Ry :3S 001: 3S -5.914030354 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.908 0.000 0.000 264.908 :1S 002: 1S -860.156929299 Ry :2S 002: 2S -108.289625267 Ry :2PP002: 2P* -96.646133654 Ry :2P 002: 2P -93.958855395 Ry :3S 002: 3S -13.047713874 Ry :3PP002: 3P* -9.136723182 Ry :3P 002: 3P -8.767710941 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255800196 Ry :2S 003: 2S -29.454266002 Ry :2PP003: 2P* -23.783507533 Ry :2P 003: 2P -23.512438167 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010930 0.000000 14883.067887 14889.078817 :RTO002: 2 39.350818 0.000000 34991.530755 35030.881573 :RTO003: 3 61.082427 0.000000 6037.129957 6098.212384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900981 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001976 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000670 :DIS : CHARGE DISTANCE ( 0.0007159 for atom 1 spin 1) 0.0003788 :BIG check (qbig,qrms,qtot) 0.239D-03 0.333D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01730 DISTAN 0.0001760 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004179 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 2.6526 Expected 0.8383 Next 0.2548 All 3.1614 :INFO : Bounds 0.596D-01 0.200D+00 0.392D+00 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.698 RED 2.653 PRED 0.838 NEXT 0.255 :INFO : DMIXM and Projections 0.596D-01 0.255D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.240D-03 ANGLE= 94.4 DEGREES :DIRB : |BROYD|= 0.408D-03 |PRATT|= 0.116D-02 ANGLE= 78.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291612 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.507 0.000 0.000 -85.507 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.507 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.97804 *10**21 V / m**2 V20 TOT/SRF= 1.71303 -0.02497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98902 0.00000 0.00000 -0.98902 0.00000 0.00000 0.00000 -0.98902 0.00000 0.00000 -0.98902 0.00000 0.00000 0.00000 1.97804 0.00000 0.00000 1.97804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.64923 *10**21 V / m**2 V20 TOT/SRF= 2.29430 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32461 0.00000 0.00000 -1.32461 0.00000 0.00000 0.00000 -1.32461 0.00000 0.00000 -1.32461 0.00000 0.00000 0.00000 2.64923 0.00000 0.00000 2.64923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81639 *10**21 V / m**2 V20 TOT/SRF= -0.70702 -0.04042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40820 0.00000 0.00000 0.40820 0.00000 0.00000 0.00000 0.40820 0.00000 0.00000 0.40820 0.00000 0.00000 0.00000 -0.81639 0.00000 0.00000 -0.81639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.805 0.000 0.000 -350.805 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153899E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929655E-02 :DEN : DENSITY INTEGRALS = -6541.707762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08475 -0.08475 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74702 -0.08475 -0.66227 v5,v5c,v5x -0.74702 -0.08475 -0.66227 :VZERY:v0,v0c,v0x -1.76216 -0.99557 -0.76659 v5,v5c,v5x -1.76216 -0.99557 -0.76659 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252944 -3.4252944 -3.4188397 -3.4188028 -3.4188028 :EIG00006: -3.4174025 -2.4781025 -2.0548297 -2.0548297 -2.0547096 :EIG00011: -2.0547096 -2.0546527 -2.0537873 -2.0533685 -2.0533311 :EIG00016: -2.0525246 -2.0522649 -1.0823992 -1.0823992 -1.0811925 :EIG00021: -0.3962132 -0.2535534 0.0990888 0.2382553 0.2509254 :EIG00026: 0.2509254 0.3005965 0.3412448 0.3412448 0.4097314 :EIG00031: 0.4166231 0.4627421 0.4817130 0.4817130 0.5101934 :EIG00036: 0.6164499 0.6657632 0.6657632 0.7163571 0.7707298 :EIG00041: 0.8425933 0.8547508 0.8592016 0.8878511 0.8878511 :EIG00046: 0.9090136 1.1133654 1.1964646 1.1964646 1.2130428 :EIG00051: 1.2539325 1.2539325 1.4579212 1.4732465 1.4738903 :EIG00056: 1.4738903 1.4877123 1.5586954 1.6444390 1.6870211 :EIG00061: 1.8240817 1.8338829 1.8985825 1.8985825 1.9211383 :EIG00066: 1.9211383 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250925 0.282408 2.00000000 :BAN00027: 27 0.263064 0.309226 2.00000000 :BAN00028: 28 0.294257 0.341245 2.00000000 :BAN00029: 29 0.314082 0.374131 2.00000000 :BAN00030: 30 0.349101 0.414236 2.00000000 :BAN00031: 31 0.353471 0.462866 2.00000000 :BAN00032: 32 0.396167 0.470917 2.00000000 :BAN00033: 33 0.402857 0.485036 1.96471431 :BAN00034: 34 0.427616 0.515574 1.74948493 :BAN00035: 35 0.441663 0.567761 0.27602558 :BAN00036: 36 0.465423 0.631945 0.00978782 :BAN00037: 37 0.529004 0.673325 0.00000000 :BAN00038: 38 0.533930 0.737263 0.00000000 :BAN00039: 39 0.675727 0.800638 0.00000000 :BAN00040: 40 0.728101 0.839330 0.00000000 :BAN00041: 41 0.789260 0.889526 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2225 0.0310 2.1343 4.3331 0.0000 1.2526 1.2989 1.1683 2.5027 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2527 6.1441 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.044667 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2797 1.4999 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.679273 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279764 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2858 0.3350 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771505 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725996656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318314980 Ry :2S 001: 2S -59.244689678 Ry :2PP001: 2P* -50.946680245 Ry :2P 001: 2P -50.029276560 Ry :3S 001: 3S -5.914048434 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.121 0.000 0.000 265.121 :1S 002: 1S -860.156919696 Ry :2S 002: 2S -108.289616463 Ry :2PP002: 2P* -96.646124754 Ry :2P 002: 2P -93.958846508 Ry :3S 002: 3S -13.047705388 Ry :3PP002: 3P* -9.136714714 Ry :3P 002: 3P -8.767702483 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255797098 Ry :2S 003: 2S -29.454260625 Ry :2PP003: 2P* -23.783502416 Ry :2P 003: 2P -23.512433033 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011020 0.000000 14883.067871 14889.078892 :RTO002: 2 39.350608 0.000000 34991.530790 35030.881397 :RTO003: 3 61.082351 0.000000 6037.129980 6098.212331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0764858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291612 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0008277 for atom 1 spin 1) 0.0004403 :BIG check (qbig,qrms,qtot) 0.276D-03 0.387D-03 0.440D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01735 DISTAN 0.0001786 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004266 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 1.0179 Expected 0.2548 Next 0.1521 All 1.0205 :INFO : Bounds 0.584D-01 0.200D+00 0.657D+00 0.584D-01 :DIRM : MEMORY 8/8 RESCALE 4.664 RED 1.018 PRED 0.255 NEXT 0.152 :INFO : DMIXM and Projections 0.584D-01 0.152D+00 :DIRP : |BROYD|= 0.508D-03 |PRATT|= 0.237D-03 ANGLE= 90.6 DEGREES :DIRB : |BROYD|= 0.223D-02 |PRATT|= 0.116D-02 ANGLE= 95.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989024 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.684 0.000 0.000 -85.684 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.684 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45107E+00 :EFG001: EFG = 1.96830 *10**21 V / m**2 V20 TOT/SRF= 1.70459 -0.02492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98415 0.00000 0.00000 -0.98415 0.00000 0.00000 0.00000 -0.98415 0.00000 0.00000 -0.98415 0.00000 0.00000 0.00000 1.96830 0.00000 0.00000 1.96830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64695 *10**21 V / m**2 V20 TOT/SRF= 2.29233 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32348 0.00000 0.00000 -1.32348 0.00000 0.00000 0.00000 -1.32348 0.00000 0.00000 -1.32348 0.00000 0.00000 0.00000 2.64695 0.00000 0.00000 2.64695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.81740 *10**21 V / m**2 V20 TOT/SRF= -0.70789 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40870 0.00000 0.00000 0.40870 0.00000 0.00000 0.00000 0.40870 0.00000 0.00000 0.40870 0.00000 0.00000 0.00000 -0.81740 0.00000 0.00000 -0.81740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.136 0.000 0.000 -350.136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930018E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930018E-02 :DEN : DENSITY INTEGRALS = -6541.705462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74707 -0.08480 -0.66227 v5,v5c,v5x -0.74707 -0.08480 -0.66227 :VZERY:v0,v0c,v0x -1.76218 -0.99558 -0.76660 v5,v5c,v5x -1.76218 -0.99558 -0.76660 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253073 -3.4253073 -3.4188160 -3.4188160 -3.4188111 :EIG00006: -3.4173739 -2.4781342 -2.0548549 -2.0548549 -2.0547348 :EIG00011: -2.0547348 -2.0546777 -2.0538122 -2.0533949 -2.0533576 :EIG00016: -2.0525509 -2.0522912 -1.0824334 -1.0824334 -1.0812171 :EIG00021: -0.3962079 -0.2535521 0.0990906 0.2382646 0.2509394 :EIG00026: 0.2509394 0.3005983 0.3412571 0.3412571 0.4097442 :EIG00031: 0.4166440 0.4627360 0.4817271 0.4817271 0.5101804 :EIG00036: 0.6164236 0.6657547 0.6657547 0.7163600 0.7707231 :EIG00041: 0.8425587 0.8547585 0.8591796 0.8878347 0.8878347 :EIG00046: 0.9090322 1.1133630 1.1964683 1.1964683 1.2130365 :EIG00051: 1.2539345 1.2539345 1.4579260 1.4732508 1.4738915 :EIG00056: 1.4738915 1.4877183 1.5586962 1.6444392 1.6869981 :EIG00061: 1.8240969 1.8338979 1.8985794 1.8985794 1.9211433 :EIG00066: 1.9211433 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250939 0.282404 2.00000000 :BAN00027: 27 0.263074 0.309229 2.00000000 :BAN00028: 28 0.294259 0.341257 2.00000000 :BAN00029: 29 0.314086 0.374137 2.00000000 :BAN00030: 30 0.349116 0.414256 2.00000000 :BAN00031: 31 0.353496 0.462860 2.00000000 :BAN00032: 32 0.396171 0.470914 2.00000000 :BAN00033: 33 0.402871 0.485050 1.96468485 :BAN00034: 34 0.427625 0.515577 1.74943838 :BAN00035: 35 0.441678 0.567762 0.27606486 :BAN00036: 36 0.465420 0.631922 0.00981191 :BAN00037: 37 0.529004 0.673317 0.00000000 :BAN00038: 38 0.533931 0.737257 0.00000000 :BAN00039: 39 0.675722 0.800637 0.00000000 :BAN00040: 40 0.728077 0.839317 0.00000000 :BAN00041: 41 0.789246 0.889508 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56676 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2224 0.0310 2.1343 4.3331 0.0000 1.2525 1.2990 1.1684 2.5025 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3980 0.2527 6.1440 0.3933 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.057829 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2797 1.5000 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.678919 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2858 0.3350 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771739 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726520180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318328227 Ry :2S 001: 2S -59.244717696 Ry :2PP001: 2P* -50.946707019 Ry :2P 001: 2P -50.029303434 Ry :3S 001: 3S -5.914050585 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.788 0.000 0.000 264.788 :1S 002: 1S -860.156950798 Ry :2S 002: 2S -108.289643563 Ry :2PP002: 2P* -96.646152296 Ry :2P 002: 2P -93.958873989 Ry :3S 002: 3S -13.047732189 Ry :3PP002: 3P* -9.136741425 Ry :3P 002: 3P -8.767729166 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255819596 Ry :2S 003: 2S -29.454288045 Ry :2PP003: 2P* -23.783529277 Ry :2P 003: 2P -23.512459929 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010703 0.000000 14883.067930 14889.078633 :RTO002: 2 39.351110 0.000000 34991.531172 35030.882282 :RTO003: 3 61.082577 0.000000 6037.129867 6098.212444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009017 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001072 :DIS : CHARGE DISTANCE ( 0.0009017 for atom 1 spin 1) 0.0004396 :BIG check (qbig,qrms,qtot) 0.301D-03 0.410D-03 0.440D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01735 DISTAN 0.0001787 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004377 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 1.0134 Expected 0.1521 Next 0.0622 All 1.0250 :INFO : Bounds 0.570D-01 0.200D+00 0.161D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.638 RED 1.013 PRED 0.152 NEXT 0.062 :INFO : DMIXM and Projections 0.570D-01 0.622D-01 :DIRP : |BROYD|= 0.878D-03 |PRATT|= 0.230D-03 ANGLE= 87.5 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.116D-02 ANGLE= 129.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900741 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.348 0.000 0.000 -85.348 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.348 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.348000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.95218 *10**21 V / m**2 V20 TOT/SRF= 1.69063 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97609 0.00000 0.00000 -0.97609 0.00000 0.00000 0.00000 -0.97609 0.00000 0.00000 -0.97609 0.00000 0.00000 0.00000 1.95218 0.00000 0.00000 1.95218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64200 *10**21 V / m**2 V20 TOT/SRF= 2.28804 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32100 0.00000 0.00000 -1.32100 0.00000 0.00000 0.00000 -1.32100 0.00000 0.00000 -1.32100 0.00000 0.00000 0.00000 2.64200 0.00000 0.00000 2.64200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81812 *10**21 V / m**2 V20 TOT/SRF= -0.70852 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40906 0.00000 0.00000 0.40906 0.00000 0.00000 0.00000 0.40906 0.00000 0.00000 0.40906 0.00000 0.00000 0.00000 -0.81812 0.00000 0.00000 -0.81812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.349 0.000 0.000 -349.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927657E-02 :DEN : DENSITY INTEGRALS = -6541.704888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74704 -0.08477 -0.66228 v5,v5c,v5x -0.74704 -0.08477 -0.66228 :VZERY:v0,v0c,v0x -1.76212 -0.99554 -0.76658 v5,v5c,v5x -1.76212 -0.99554 -0.76658 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253549 -3.4253549 -3.4188638 -3.4188638 -3.4188025 :EIG00006: -3.4173653 -2.4780645 -2.0548617 -2.0548617 -2.0547416 :EIG00011: -2.0547416 -2.0546844 -2.0538189 -2.0534041 -2.0533667 :EIG00016: -2.0525599 -2.0523002 -1.0823680 -1.0823680 -1.0811588 :EIG00021: -0.3962285 -0.2535728 0.0990737 0.2382327 0.2509210 :EIG00026: 0.2509210 0.3005553 0.3412376 0.3412376 0.4097323 :EIG00031: 0.4166324 0.4626867 0.4817110 0.4817110 0.5101297 :EIG00036: 0.6164285 0.6657348 0.6657348 0.7163495 0.7706964 :EIG00041: 0.8425969 0.8547316 0.8592036 0.8878650 0.8878650 :EIG00046: 0.9090158 1.1133698 1.1964480 1.1964480 1.2130151 :EIG00051: 1.2539216 1.2539216 1.4579257 1.4732284 1.4738705 :EIG00056: 1.4738705 1.4877005 1.5586768 1.6444165 1.6870097 :EIG00061: 1.8240850 1.8338960 1.8985725 1.8985725 1.9211428 :EIG00066: 1.9211428 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282378 2.00000000 :BAN00027: 27 0.263045 0.309188 2.00000000 :BAN00028: 28 0.294234 0.341238 2.00000000 :BAN00029: 29 0.314058 0.374103 2.00000000 :BAN00030: 30 0.349090 0.414244 2.00000000 :BAN00031: 31 0.353480 0.462810 2.00000000 :BAN00032: 32 0.396145 0.470893 2.00000000 :BAN00033: 33 0.402847 0.485033 1.96468713 :BAN00034: 34 0.427609 0.515557 1.74940231 :BAN00035: 35 0.441661 0.567738 0.27608787 :BAN00036: 36 0.465394 0.631928 0.00982270 :BAN00037: 37 0.528976 0.673299 0.00000000 :BAN00038: 38 0.533903 0.737234 0.00000000 :BAN00039: 39 0.675700 0.800637 0.00000000 :BAN00040: 40 0.728087 0.839312 0.00000000 :BAN00041: 41 0.789241 0.889533 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56673 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2225 0.0310 2.1343 4.3331 0.0000 1.2524 1.2992 1.1685 2.5024 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3980 0.2527 6.1441 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.075238 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2797 1.5000 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.679622 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279741 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2857 0.3349 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771769 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727156954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318392962 Ry :2S 001: 2S -59.244766820 Ry :2PP001: 2P* -50.946758276 Ry :2P 001: 2P -50.029354495 Ry :3S 001: 3S -5.914080191 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.340 0.000 0.000 264.340 :1S 002: 1S -860.156943787 Ry :2S 002: 2S -108.289639909 Ry :2PP002: 2P* -96.646148025 Ry :2P 002: 2P -93.958869803 Ry :3S 002: 3S -13.047738469 Ry :3PP002: 3P* -9.136747925 Ry :3P 002: 3P -8.767735908 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255678873 Ry :2S 003: 2S -29.454168217 Ry :2PP003: 2P* -23.783406952 Ry :2P 003: 2P -23.512337774 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010703 0.000000 14883.069741 14889.080444 :RTO002: 2 39.351112 0.000000 34991.529638 35030.880750 :RTO003: 3 61.081774 0.000000 6037.129751 6098.211524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0764984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899106 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900741 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009933 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000774 :DIS : CHARGE DISTANCE ( 0.0009933 for atom 1 spin 1) 0.0004787 :BIG check (qbig,qrms,qtot) 0.331D-03 0.451D-03 0.479D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01673 DISTAN 0.0001805 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004807 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.0551 Expected 0.0622 Next 0.0530 All 1.0950 :INFO : Bounds 0.521D-01 0.200D+00 0.189D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.631 RED 1.055 PRED 0.062 NEXT 0.053 :INFO : DMIXM and Projections 0.521D-01 0.530D-01 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.212D-03 ANGLE= 110.2 DEGREES :DIRB : |BROYD|= 0.408D-03 |PRATT|= 0.116D-02 ANGLE= 144.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900831 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.009 0.000 0.000 -85.009 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.009 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.95024 *10**21 V / m**2 V20 TOT/SRF= 1.68895 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97512 0.00000 0.00000 -0.97512 0.00000 0.00000 0.00000 -0.97512 0.00000 0.00000 -0.97512 0.00000 0.00000 0.00000 1.95024 0.00000 0.00000 1.95024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64106 *10**21 V / m**2 V20 TOT/SRF= 2.28723 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32053 0.00000 0.00000 -1.32053 0.00000 0.00000 0.00000 -1.32053 0.00000 0.00000 -1.32053 0.00000 0.00000 0.00000 2.64106 0.00000 0.00000 2.64106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81823 *10**21 V / m**2 V20 TOT/SRF= -0.70861 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40912 0.00000 0.00000 0.40912 0.00000 0.00000 0.00000 0.40912 0.00000 0.00000 0.40912 0.00000 0.00000 0.00000 -0.81823 0.00000 0.00000 -0.81823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.247 0.000 0.000 -349.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927290E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927290E-02 :DEN : DENSITY INTEGRALS = -6541.704769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08476 -0.08476 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74704 -0.08476 -0.66228 v5,v5c,v5x -0.74704 -0.08476 -0.66228 :VZERY:v0,v0c,v0x -1.76211 -0.99554 -0.76658 v5,v5c,v5x -1.76211 -0.99554 -0.76658 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253624 -3.4253624 -3.4188713 -3.4188713 -3.4188031 :EIG00006: -3.4173659 -2.4780567 -2.0548612 -2.0548612 -2.0547411 :EIG00011: -2.0547411 -2.0546838 -2.0538183 -2.0534040 -2.0533666 :EIG00016: -2.0525598 -2.0523001 -1.0823606 -1.0823606 -1.0811525 :EIG00021: -0.3962311 -0.2535753 0.0990713 0.2382278 0.2509178 :EIG00026: 0.2509178 0.3005488 0.3412345 0.3412345 0.4097293 :EIG00031: 0.4166291 0.4626791 0.4817079 0.4817079 0.5101220 :EIG00036: 0.6164281 0.6657317 0.6657317 0.7163475 0.7706928 :EIG00041: 0.8426010 0.8547272 0.8592057 0.8878679 0.8878679 :EIG00046: 0.9090126 1.1133696 1.1964450 1.1964450 1.2130119 :EIG00051: 1.2539195 1.2539195 1.4579252 1.4732251 1.4738671 :EIG00056: 1.4738671 1.4876974 1.5586737 1.6444126 1.6870101 :EIG00061: 1.8240824 1.8338948 1.8985710 1.8985710 1.9211418 :EIG00066: 1.9211418 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250918 0.282374 2.00000000 :BAN00027: 27 0.263040 0.309182 2.00000000 :BAN00028: 28 0.294230 0.341235 2.00000000 :BAN00029: 29 0.314053 0.374097 2.00000000 :BAN00030: 30 0.349086 0.414241 2.00000000 :BAN00031: 31 0.353476 0.462803 2.00000000 :BAN00032: 32 0.396140 0.470890 2.00000000 :BAN00033: 33 0.402843 0.485030 1.96468796 :BAN00034: 34 0.427606 0.515554 1.74939883 :BAN00035: 35 0.441658 0.567734 0.27609169 :BAN00036: 36 0.465390 0.631928 0.00982152 :BAN00037: 37 0.528971 0.673296 0.00000000 :BAN00038: 38 0.533898 0.737230 0.00000000 :BAN00039: 39 0.675696 0.800636 0.00000000 :BAN00040: 40 0.728088 0.839311 0.00000000 :BAN00041: 41 0.789239 0.889535 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56673 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2225 0.0310 2.1343 4.3331 0.0000 1.2524 1.2992 1.1685 2.5023 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3980 0.2527 6.1441 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.077396 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2797 1.5000 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.679788 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279728 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2857 0.3349 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771767 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727260719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318403336 Ry :2S 001: 2S -59.244774995 Ry :2PP001: 2P* -50.946766751 Ry :2P 001: 2P -50.029362943 Ry :3S 001: 3S -5.914085536 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.285 0.000 0.000 264.285 :1S 002: 1S -860.156941599 Ry :2S 002: 2S -108.289638229 Ry :2PP002: 2P* -96.646146267 Ry :2P 002: 2P -93.958868055 Ry :3S 002: 3S -13.047737856 Ry :3PP002: 3P* -9.136747346 Ry :3P 002: 3P -8.767735360 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255664234 Ry :2S 003: 2S -29.454155334 Ry :2PP003: 2P* -23.783393858 Ry :2P 003: 2P -23.512324695 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010706 0.000000 14883.070038 14889.080744 :RTO002: 2 39.351071 0.000000 34991.529392 35030.880463 :RTO003: 3 61.081683 0.000000 6037.129756 6098.211439 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0764868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900831 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001759 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000942 :DIS : CHARGE DISTANCE ( 0.0010121 for atom 1 spin 1) 0.0004941 :BIG check (qbig,qrms,qtot) 0.337D-03 0.460D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01664 DISTAN 0.0001831 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004905 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 1.0172 Expected 0.0530 Next 0.0331 All 1.0201 :INFO : Bounds 0.510D-01 0.200D+00 0.302D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.626 RED 1.017 PRED 0.053 NEXT 0.033 :INFO : DMIXM and Projections 0.510D-01 0.331D-01 :DIRP : |BROYD|= 0.723D-03 |PRATT|= 0.211D-03 ANGLE= 135.5 DEGREES :DIRB : |BROYD|= 0.275D-02 |PRATT|= 0.116D-02 ANGLE= 154.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901269 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.962 0.000 0.000 -84.962 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.962 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.962000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.94782 *10**21 V / m**2 V20 TOT/SRF= 1.68686 -0.02474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97391 0.00000 0.00000 -0.97391 0.00000 0.00000 0.00000 -0.97391 0.00000 0.00000 -0.97391 0.00000 0.00000 0.00000 1.94782 0.00000 0.00000 1.94782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.63570 *10**21 V / m**2 V20 TOT/SRF= 2.28259 0.00762 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31785 0.00000 0.00000 -1.31785 0.00000 0.00000 0.00000 -1.31785 0.00000 0.00000 -1.31785 0.00000 0.00000 0.00000 2.63570 0.00000 0.00000 2.63570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.81885 *10**21 V / m**2 V20 TOT/SRF= -0.70915 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40943 0.00000 0.00000 0.40943 0.00000 0.00000 0.00000 0.40943 0.00000 0.00000 0.40943 0.00000 0.00000 0.00000 -0.81885 0.00000 0.00000 -0.81885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.026 0.000 0.000 -349.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155503E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926290E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926290E-02 :DEN : DENSITY INTEGRALS = -6541.703254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74704 -0.08477 -0.66228 v5,v5c,v5x -0.74704 -0.08477 -0.66228 :VZERY:v0,v0c,v0x -1.76209 -0.99553 -0.76656 v5,v5c,v5x -1.76209 -0.99553 -0.76656 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253928 -3.4253928 -3.4189019 -3.4189019 -3.4188207 :EIG00006: -3.4173835 -2.4780745 -2.0548505 -2.0548505 -2.0547304 :EIG00011: -2.0547304 -2.0546729 -2.0538074 -2.0533955 -2.0533581 :EIG00016: -2.0525510 -2.0522913 -1.0823779 -1.0823779 -1.0811701 :EIG00021: -0.3962319 -0.2535754 0.0990669 0.2382159 0.2509070 :EIG00026: 0.2509070 0.3005290 0.3412272 0.3412272 0.4097094 :EIG00031: 0.4166070 0.4626523 0.4816945 0.4816945 0.5100939 :EIG00036: 0.6164083 0.6657185 0.6657185 0.7163393 0.7706865 :EIG00041: 0.8425852 0.8547136 0.8591900 0.8878536 0.8878536 :EIG00046: 0.9090009 1.1133546 1.1964390 1.1964390 1.2130024 :EIG00051: 1.2539135 1.2539135 1.4579196 1.4732183 1.4738554 :EIG00056: 1.4738554 1.4876867 1.5586627 1.6443966 1.6869900 :EIG00061: 1.8240707 1.8338856 1.8985611 1.8985611 1.9211297 :EIG00066: 1.9211297 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250907 0.282363 2.00000000 :BAN00027: 27 0.263030 0.309162 2.00000000 :BAN00028: 28 0.294219 0.341227 2.00000000 :BAN00029: 29 0.314041 0.374077 2.00000000 :BAN00030: 30 0.349071 0.414219 2.00000000 :BAN00031: 31 0.353465 0.462776 2.00000000 :BAN00032: 32 0.396123 0.470878 2.00000000 :BAN00033: 33 0.402823 0.485016 1.96468957 :BAN00034: 34 0.427589 0.515537 1.74940092 :BAN00035: 35 0.441640 0.567718 0.27611831 :BAN00036: 36 0.465382 0.631908 0.00979120 :BAN00037: 37 0.528949 0.673283 0.00000000 :BAN00038: 38 0.533875 0.737221 0.00000000 :BAN00039: 39 0.675688 0.800624 0.00000000 :BAN00040: 40 0.728070 0.839295 0.00000000 :BAN00041: 41 0.789224 0.889521 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131012 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2226 0.0310 2.1343 4.3331 0.0000 1.2524 1.2993 1.1686 2.5023 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3980 0.2527 6.1442 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.081764 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2797 1.4999 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.680882 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279733 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2857 0.3349 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771752 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727849965 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318444181 Ry :2S 001: 2S -59.244816688 Ry :2PP001: 2P* -50.946808575 Ry :2P 001: 2P -50.029404749 Ry :3S 001: 3S -5.914113195 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.216 0.000 0.000 264.216 :1S 002: 1S -860.156933560 Ry :2S 002: 2S -108.289630264 Ry :2PP002: 2P* -96.646138396 Ry :2P 002: 2P -93.958860173 Ry :3S 002: 3S -13.047727384 Ry :3PP002: 3P* -9.136736941 Ry :3P 002: 3P -8.767724940 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255703586 Ry :2S 003: 2S -29.454185422 Ry :2PP003: 2P* -23.783425048 Ry :2P 003: 2P -23.512355817 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010657 0.000000 14883.071083 14889.081740 :RTO002: 2 39.350636 0.000000 34991.528728 35030.879364 :RTO003: 3 61.081834 0.000000 6037.129985 6098.211819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0764150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1301151 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901269 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000884 :DIS : CHARGE DISTANCE ( 0.0011657 for atom 1 spin 1) 0.0005900 :BIG check (qbig,qrms,qtot) 0.389D-03 0.535D-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 10.01643 DISTAN 0.0002090 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0005587 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 1.1403 Expected 0.0331 Next 0.0282 All 1.1391 :INFO : Bounds 0.448D-01 0.200D+00 0.354D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 4.620 RED 1.140 PRED 0.033 NEXT 0.028 :INFO : DMIXM and Projections 0.448D-01 0.282D-01 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.211D-03 ANGLE= 150.9 DEGREES :DIRB : |BROYD|= 0.579D-03 |PRATT|= 0.116D-02 ANGLE= 155.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901315 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.810 0.000 0.000 -84.810 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.810 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.810000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.94731 *10**21 V / m**2 V20 TOT/SRF= 1.68642 -0.02473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97365 0.00000 0.00000 -0.97365 0.00000 0.00000 0.00000 -0.97365 0.00000 0.00000 -0.97365 0.00000 0.00000 0.00000 1.94731 0.00000 0.00000 1.94731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.63478 *10**21 V / m**2 V20 TOT/SRF= 2.28179 0.00761 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31739 0.00000 0.00000 -1.31739 0.00000 0.00000 0.00000 -1.31739 0.00000 0.00000 -1.31739 0.00000 0.00000 0.00000 2.63478 0.00000 0.00000 2.63478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.81895 *10**21 V / m**2 V20 TOT/SRF= -0.70924 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40948 0.00000 0.00000 0.40948 0.00000 0.00000 0.00000 0.40948 0.00000 0.00000 0.40948 0.00000 0.00000 0.00000 -0.81895 0.00000 0.00000 -0.81895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.028 0.000 0.000 -349.028 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926154E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926154E-02 :DEN : DENSITY INTEGRALS = -6541.702934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74704 -0.08477 -0.66228 v5,v5c,v5x -0.74704 -0.08477 -0.66228 :VZERY:v0,v0c,v0x -1.76209 -0.99553 -0.76656 v5,v5c,v5x -1.76209 -0.99553 -0.76656 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253985 -3.4253985 -3.4189076 -3.4189076 -3.4188234 :EIG00006: -3.4173862 -2.4780768 -2.0548501 -2.0548501 -2.0547300 :EIG00011: -2.0547300 -2.0546725 -2.0538070 -2.0533954 -2.0533580 :EIG00016: -2.0525509 -2.0522912 -1.0823802 -1.0823802 -1.0811720 :EIG00021: -0.3962321 -0.2535756 0.0990662 0.2382137 0.2509053 :EIG00026: 0.2509053 0.3005253 0.3412260 0.3412260 0.4097061 :EIG00031: 0.4166033 0.4626472 0.4816924 0.4816924 0.5100885 :EIG00036: 0.6164054 0.6657164 0.6657164 0.7163383 0.7706852 :EIG00041: 0.8425830 0.8547115 0.8591881 0.8878518 0.8878518 :EIG00046: 0.9089992 1.1133526 1.1964381 1.1964381 1.2130009 :EIG00051: 1.2539127 1.2539127 1.4579188 1.4732177 1.4738541 :EIG00056: 1.4738541 1.4876852 1.5586611 1.6443942 1.6869871 :EIG00061: 1.8240695 1.8338847 1.8985597 1.8985597 1.9211284 :EIG00066: 1.9211284 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250905 0.282361 2.00000000 :BAN00027: 27 0.263028 0.309159 2.00000000 :BAN00028: 28 0.294217 0.341226 2.00000000 :BAN00029: 29 0.314039 0.374074 2.00000000 :BAN00030: 30 0.349069 0.414216 2.00000000 :BAN00031: 31 0.353463 0.462771 2.00000000 :BAN00032: 32 0.396120 0.470876 2.00000000 :BAN00033: 33 0.402819 0.485014 1.96468991 :BAN00034: 34 0.427586 0.515535 1.74940071 :BAN00035: 35 0.441637 0.567715 0.27612291 :BAN00036: 36 0.465381 0.631905 0.00978648 :BAN00037: 37 0.528944 0.673281 0.00000000 :BAN00038: 38 0.533871 0.737220 0.00000000 :BAN00039: 39 0.675686 0.800622 0.00000000 :BAN00040: 40 0.728067 0.839293 0.00000000 :BAN00041: 41 0.789222 0.889519 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2226 0.0310 2.1343 4.3331 0.0000 1.2524 1.2993 1.1686 2.5023 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3980 0.2527 6.1442 0.3932 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.082735 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2797 1.4999 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.681044 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279732 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2857 0.3349 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771750 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727974934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318450027 Ry :2S 001: 2S -59.244823603 Ry :2PP001: 2P* -50.946815399 Ry :2P 001: 2P -50.029411580 Ry :3S 001: 3S -5.914118160 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.229 0.000 0.000 264.229 :1S 002: 1S -860.156934261 Ry :2S 002: 2S -108.289630797 Ry :2PP002: 2P* -96.646138973 Ry :2P 002: 2P -93.958860743 Ry :3S 002: 3S -13.047727073 Ry :3PP002: 3P* -9.136736627 Ry :3P 002: 3P -8.767724612 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255708247 Ry :2S 003: 2S -29.454189149 Ry :2PP003: 2P* -23.783428889 Ry :2P 003: 2P -23.512359651 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010647 0.000000 14883.071203 14889.081850 :RTO002: 2 39.350584 0.000000 34991.528663 35030.879247 :RTO003: 3 61.081852 0.000000 6037.130011 6098.211863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0763964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1301330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898438 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901315 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000900 :DIS : CHARGE DISTANCE ( 0.0011951 for atom 1 spin 1) 0.0006071 :BIG check (qbig,qrms,qtot) 0.398D-03 0.549D-03 0.607D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01641 DISTAN 0.0002145 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0005730 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 1.0260 Expected 0.0282 Next 0.0281 All 1.0256 :INFO : Bounds 0.437D-01 0.200D+00 0.356D+01 0.437D-01 :DIRM : MEMORY 8/8 RESCALE 4.612 RED 1.026 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.437D-01 0.281D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.211D-03 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.116D-02 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989026 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.799 0.000 0.000 -84.799 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.799 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.799000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.94862 *10**21 V / m**2 V20 TOT/SRF= 1.68755 -0.02475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97431 0.00000 0.00000 -0.97431 0.00000 0.00000 0.00000 -0.97431 0.00000 0.00000 -0.97431 0.00000 0.00000 0.00000 1.94862 0.00000 0.00000 1.94862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.63640 *10**21 V / m**2 V20 TOT/SRF= 2.28319 0.00761 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31820 0.00000 0.00000 -1.31820 0.00000 0.00000 0.00000 -1.31820 0.00000 0.00000 -1.31820 0.00000 0.00000 0.00000 2.63640 0.00000 0.00000 2.63640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.81879 *10**21 V / m**2 V20 TOT/SRF= -0.70909 -0.04044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40939 0.00000 0.00000 0.40939 0.00000 0.00000 0.00000 0.40939 0.00000 0.00000 0.40939 0.00000 0.00000 0.00000 -0.81879 0.00000 0.00000 -0.81879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.932 0.000 0.000 -348.932 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926298E-02 :DEN : DENSITY INTEGRALS = -6541.703647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08476 -0.08476 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74704 -0.08476 -0.66228 v5,v5c,v5x -0.74704 -0.08476 -0.66228 :VZERY:v0,v0c,v0x -1.76209 -0.99553 -0.76656 v5,v5c,v5x -1.76209 -0.99553 -0.76656 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253865 -3.4253865 -3.4188956 -3.4188956 -3.4188189 :EIG00006: -3.4173816 -2.4780758 -2.0548475 -2.0548475 -2.0547274 :EIG00011: -2.0547274 -2.0546699 -2.0538044 -2.0533925 -2.0533551 :EIG00016: -2.0525480 -2.0522883 -1.0823786 -1.0823786 -1.0811723 :EIG00021: -0.3962317 -0.2535749 0.0990674 0.2382184 0.2509081 :EIG00026: 0.2509081 0.3005336 0.3412280 0.3412280 0.4097116 :EIG00031: 0.4166096 0.4626584 0.4816958 0.4816958 0.5101001 :EIG00036: 0.6164086 0.6657198 0.6657198 0.7163387 0.7706880 :EIG00041: 0.8425848 0.8547147 0.8591891 0.8878526 0.8878526 :EIG00046: 0.9090015 1.1133542 1.1964393 1.1964393 1.2130031 :EIG00051: 1.2539137 1.2539137 1.4579197 1.4732174 1.4738550 :EIG00056: 1.4738550 1.4876868 1.5586632 1.6443974 1.6869902 :EIG00061: 1.8240693 1.8338843 1.8985613 1.8985613 1.9211288 :EIG00066: 1.9211288 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250908 0.282365 2.00000000 :BAN00027: 27 0.263032 0.309167 2.00000000 :BAN00028: 28 0.294221 0.341228 2.00000000 :BAN00029: 29 0.314043 0.374081 2.00000000 :BAN00030: 30 0.349074 0.414222 2.00000000 :BAN00031: 31 0.353466 0.462782 2.00000000 :BAN00032: 32 0.396126 0.470878 2.00000000 :BAN00033: 33 0.402827 0.485018 1.96468869 :BAN00034: 34 0.427591 0.515539 1.74940278 :BAN00035: 35 0.441642 0.567720 0.27611445 :BAN00036: 36 0.465384 0.631909 0.00979409 :BAN00037: 37 0.528953 0.673284 0.00000000 :BAN00038: 38 0.533880 0.737223 0.00000000 :BAN00039: 39 0.675689 0.800623 0.00000000 :BAN00040: 40 0.728070 0.839296 0.00000000 :BAN00041: 41 0.789225 0.889520 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130986 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2226 0.0310 2.1343 4.3331 0.0000 1.2524 1.2992 1.1686 2.5023 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3980 0.2527 6.1442 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.080308 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2797 1.4999 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.680793 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279740 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2857 0.3349 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771749 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727689537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318440851 Ry :2S 001: 2S -59.244810439 Ry :2PP001: 2P* -50.946802643 Ry :2P 001: 2P -50.029398790 Ry :3S 001: 3S -5.914108051 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.150 0.000 0.000 264.150 :1S 002: 1S -860.156928841 Ry :2S 002: 2S -108.289625984 Ry :2PP002: 2P* -96.646134047 Ry :2P 002: 2P -93.958855833 Ry :3S 002: 3S -13.047724164 Ry :3PP002: 3P* -9.136733753 Ry :3P 002: 3P -8.767721782 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255707770 Ry :2S 003: 2S -29.454188206 Ry :2PP003: 2P* -23.783427990 Ry :2P 003: 2P -23.512358749 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010667 0.000000 14883.071125 14889.081792 :RTO002: 2 39.350620 0.000000 34991.528664 35030.879285 :RTO003: 3 61.081852 0.000000 6037.130008 6098.211860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0764502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002634 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0011306 for atom 1 spin 1) 0.0005742 :BIG check (qbig,qrms,qtot) 0.377D-03 0.520D-03 0.574D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01640 DISTAN 0.0002031 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0005419 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9462 Expected 0.0281 Next 0.0378 All 0.9458 :INFO : Bounds 0.462D-01 0.200D+00 0.265D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 4.606 RED 0.946 PRED 0.028 NEXT 0.038 :INFO : DMIXM and Projections 0.462D-01 0.378D-01 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.210D-03 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.640D-02 |PRATT|= 0.116D-02 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901295 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.782 0.000 0.000 -84.782 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.782 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.782000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95561 *10**21 V / m**2 V20 TOT/SRF= 1.69361 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97780 0.00000 0.00000 -0.97780 0.00000 0.00000 0.00000 -0.97780 0.00000 0.00000 -0.97780 0.00000 0.00000 0.00000 1.95561 0.00000 0.00000 1.95561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64474 *10**21 V / m**2 V20 TOT/SRF= 2.29042 0.00763 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32237 0.00000 0.00000 -1.32237 0.00000 0.00000 0.00000 -1.32237 0.00000 0.00000 -1.32237 0.00000 0.00000 0.00000 2.64474 0.00000 0.00000 2.64474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.81796 *10**21 V / m**2 V20 TOT/SRF= -0.70838 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40898 0.00000 0.00000 0.40898 0.00000 0.00000 0.00000 0.40898 0.00000 0.00000 0.40898 0.00000 0.00000 0.00000 -0.81796 0.00000 0.00000 -0.81796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.477 0.000 0.000 -348.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335007E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335007E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926991E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926991E-02 :DEN : DENSITY INTEGRALS = -6541.707008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08475 -0.08475 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74703 -0.08475 -0.66229 v5,v5c,v5x -0.74703 -0.08475 -0.66229 :VZERY:v0,v0c,v0x -1.76209 -0.99551 -0.76658 v5,v5c,v5x -1.76209 -0.99551 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253252 -3.4253252 -3.4188338 -3.4188338 -3.4187963 :EIG00006: -3.4173590 -2.4780725 -2.0548372 -2.0548372 -2.0547172 :EIG00011: -2.0547172 -2.0546597 -2.0537942 -2.0533804 -2.0533430 :EIG00016: -2.0525362 -2.0522765 -1.0823721 -1.0823721 -1.0811751 :EIG00021: -0.3962305 -0.2535722 0.0990733 0.2382421 0.2509220 :EIG00026: 0.2509220 0.3005759 0.3412377 0.3412377 0.4097391 :EIG00031: 0.4166410 0.4627155 0.4817125 0.4817125 0.5101594 :EIG00036: 0.6164245 0.6657368 0.6657368 0.7163396 0.7707019 :EIG00041: 0.8425931 0.8547305 0.8591934 0.8878556 0.8878556 :EIG00046: 0.9090124 1.1133615 1.1964452 1.1964452 1.2130138 :EIG00051: 1.2539179 1.2539179 1.4579234 1.4732158 1.4738591 :EIG00056: 1.4738591 1.4876948 1.5586731 1.6444140 1.6870049 :EIG00061: 1.8240677 1.8338816 1.8985688 1.8985688 1.9211298 :EIG00066: 1.9211298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250922 0.282381 2.00000000 :BAN00027: 27 0.263050 0.309207 2.00000000 :BAN00028: 28 0.294238 0.341238 2.00000000 :BAN00029: 29 0.314065 0.374119 2.00000000 :BAN00030: 30 0.349097 0.414252 2.00000000 :BAN00031: 31 0.353479 0.462839 2.00000000 :BAN00032: 32 0.396155 0.470891 2.00000000 :BAN00033: 33 0.402864 0.485035 1.96468255 :BAN00034: 34 0.427616 0.515562 1.74941407 :BAN00035: 35 0.441670 0.567745 0.27607039 :BAN00036: 36 0.465399 0.631926 0.00983300 :BAN00037: 37 0.528996 0.673300 0.00000000 :BAN00038: 38 0.533922 0.737242 0.00000000 :BAN00039: 39 0.675701 0.800627 0.00000000 :BAN00040: 40 0.728087 0.839311 0.00000000 :BAN00041: 41 0.789238 0.889525 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97388 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56674 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2223 0.0310 2.1343 4.3331 0.0000 1.2524 1.2990 1.1685 2.5024 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2527 6.1440 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.067643 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2797 1.5000 0.2533 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.679513 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279783 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2858 0.3350 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771733 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726317269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318393240 Ry :2S 001: 2S -59.244742875 Ry :2PP001: 2P* -50.946737103 Ry :2P 001: 2P -50.029333079 Ry :3S 001: 3S -5.914056604 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.771 0.000 0.000 263.771 :1S 002: 1S -860.156907104 Ry :2S 002: 2S -108.289606646 Ry :2PP002: 2P* -96.646114273 Ry :2P 002: 2P -93.958836118 Ry :3S 002: 3S -13.047712324 Ry :3PP002: 3P* -9.136722063 Ry :3P 002: 3P -8.767710271 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255710573 Ry :2S 003: 2S -29.454187404 Ry :2PP003: 2P* -23.783427562 Ry :2P 003: 2P -23.512358297 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010768 0.000000 14883.070740 14889.081508 :RTO002: 2 39.350828 0.000000 34991.528711 35030.879539 :RTO003: 3 61.081872 0.000000 6037.130016 6098.211887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901295 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001906 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000565 :DIS : CHARGE DISTANCE ( 0.0007997 for atom 1 spin 1) 0.0004074 :BIG check (qbig,qrms,qtot) 0.267D-03 0.368D-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 10.01628 DISTAN 0.0001445 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003812 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.7076 Expected 0.0378 Next 0.0974 All 0.7038 :INFO : Bounds 0.656D-01 0.200D+00 0.103D+01 0.656D-01 :DIRM : MEMORY 8/8 RESCALE 4.909 RED 0.708 PRED 0.038 NEXT 0.097 :INFO : DMIXM and Projections 0.656D-01 0.974D-01 :DIRP : |BROYD|= 0.335D-02 |PRATT|= 0.227D-03 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.150D-01 |PRATT|= 0.116D-02 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901261 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.706 0.000 0.000 -84.706 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.706 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.97166 *10**21 V / m**2 V20 TOT/SRF= 1.70751 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98583 0.00000 0.00000 -0.98583 0.00000 0.00000 0.00000 -0.98583 0.00000 0.00000 -0.98583 0.00000 0.00000 0.00000 1.97166 0.00000 0.00000 1.97166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66440 *10**21 V / m**2 V20 TOT/SRF= 2.30744 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33220 0.00000 0.00000 -1.33220 0.00000 0.00000 0.00000 -1.33220 0.00000 0.00000 -1.33220 0.00000 0.00000 0.00000 2.66440 0.00000 0.00000 2.66440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.81611 *10**21 V / m**2 V20 TOT/SRF= -0.70677 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40805 0.00000 0.00000 0.40805 0.00000 0.00000 0.00000 0.40805 0.00000 0.00000 0.40805 0.00000 0.00000 0.00000 -0.81611 0.00000 0.00000 -0.81611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.588 0.000 0.000 -347.588 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928316E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928316E-02 :DEN : DENSITY INTEGRALS = -6541.714131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74700 -0.08470 -0.66231 v5,v5c,v5x -0.74700 -0.08470 -0.66231 :VZERY:v0,v0c,v0x -1.76208 -0.99546 -0.76662 v5,v5c,v5x -1.76208 -0.99546 -0.76662 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251841 -3.4251841 -3.4187435 -3.4186919 -3.4186919 :EIG00006: -3.4173061 -2.4780601 -2.0548239 -2.0548239 -2.0547038 :EIG00011: -2.0547038 -2.0546465 -2.0537810 -2.0533627 -2.0533253 :EIG00016: -2.0525190 -2.0522593 -1.0823524 -1.0823524 -1.0811773 :EIG00021: -0.3962323 -0.2535711 0.0990842 0.2382937 0.2509514 :EIG00026: 0.2509514 0.3006714 0.3412567 0.3412567 0.4098020 :EIG00031: 0.4167130 0.4628459 0.4817492 0.4817492 0.5102951 :EIG00036: 0.6164626 0.6657743 0.6657743 0.7163392 0.7707303 :EIG00041: 0.8426157 0.8547643 0.8592053 0.8878646 0.8878646 :EIG00046: 0.9090351 1.1133782 1.1964554 1.1964554 1.2130363 :EIG00051: 1.2539248 1.2539248 1.4579291 1.4732085 1.4738669 :EIG00056: 1.4738669 1.4877108 1.5586932 1.6444504 1.6870401 :EIG00061: 1.8240615 1.8338734 1.8985846 1.8985846 1.9211305 :EIG00066: 1.9211305 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250951 0.282416 2.00000000 :BAN00027: 27 0.263090 0.309299 2.00000000 :BAN00028: 28 0.294276 0.341257 2.00000000 :BAN00029: 29 0.314115 0.374203 2.00000000 :BAN00030: 30 0.349150 0.414323 2.00000000 :BAN00031: 31 0.353506 0.462970 2.00000000 :BAN00032: 32 0.396221 0.470919 2.00000000 :BAN00033: 33 0.402948 0.485075 1.96466876 :BAN00034: 34 0.427673 0.515613 1.74943848 :BAN00035: 35 0.441732 0.567800 0.27596462 :BAN00036: 36 0.465432 0.631968 0.00992814 :BAN00037: 37 0.529094 0.673337 0.00000000 :BAN00038: 38 0.534019 0.737281 0.00000000 :BAN00039: 39 0.675725 0.800637 0.00000000 :BAN00040: 40 0.728126 0.839345 0.00000000 :BAN00041: 41 0.789269 0.889538 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2217 0.0310 2.1344 4.3332 0.0000 1.2524 1.2986 1.1682 2.5026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2527 6.1434 0.3933 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.038733 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4923 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2797 1.5001 0.2533 0.0645 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.676429 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0431 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1000 0.2647 0.2858 0.3350 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.771677 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723392008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.91526388 = 26.2650980553 sum_i Sigma_oo(i)*n(i)/2= 82.4917415061 *n/2= 82.4633119289 :EORB -0.668550790706 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318280976 Ry :2S 001: 2S -59.244584492 Ry :2PP001: 2P* -50.946583363 Ry :2P 001: 2P -50.029178949 Ry :3S 001: 3S -5.913937711 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.987 0.000 0.000 262.987 :1S 002: 1S -860.156874243 Ry :2S 002: 2S -108.289577881 Ry :2PP002: 2P* -96.646084810 Ry :2P 002: 2P -93.958806750 Ry :3S 002: 3S -13.047695609 Ry :3PP002: 3P* -9.136705631 Ry :3P 002: 3P -8.767694144 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255711350 Ry :2S 003: 2S -29.454180152 Ry :2PP003: 2P* -23.783421150 Ry :2P 003: 2P -23.512351831 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011015 0.000000 14883.069943 14889.080958 :RTO002: 2 39.351405 0.000000 34991.528822 35030.880227 :RTO003: 3 61.081879 0.000000 6037.130052 6098.211931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0773590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293443 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901261 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000882 :DIS : CHARGE DISTANCE ( 0.0000882 for atom 3 spin 1) 0.0000534 :BIG check (qbig,qrms,qtot) 0.294D-04 0.414D-04 0.534D-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 10.01594 DISTAN 0.0000425 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0000252 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.2132 Expected 0.0974 Next 0.9651 All 0.0819 :INFO : Bounds 0.131D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.213 PRED 0.097 NEXT 0.965 :INFO : DMIXM and Projections 0.104D+00 0.965D+00 :DIRP : |BROYD|= 0.880D-04 |PRATT|= 0.905D-04 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.150D-03 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.601 0.000 0.000 -84.601 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.601 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.601000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45099E+00 :EFG001: EFG = 1.97274 *10**21 V / m**2 V20 TOT/SRF= 1.70844 -0.02506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98637 0.00000 0.00000 -0.98637 0.00000 0.00000 0.00000 -0.98637 0.00000 0.00000 -0.98637 0.00000 0.00000 0.00000 1.97274 0.00000 0.00000 1.97274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66521 *10**21 V / m**2 V20 TOT/SRF= 2.30814 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33261 0.00000 0.00000 -1.33261 0.00000 0.00000 0.00000 -1.33261 0.00000 0.00000 -1.33261 0.00000 0.00000 0.00000 2.66521 0.00000 0.00000 2.66521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81616 *10**21 V / m**2 V20 TOT/SRF= -0.70682 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40808 0.00000 0.00000 0.40808 0.00000 0.00000 0.00000 0.40808 0.00000 0.00000 0.40808 0.00000 0.00000 0.00000 -0.81616 0.00000 0.00000 -0.81616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.018 0.000 0.000 -348.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330972E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928154E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928154E-02 :DEN : DENSITY INTEGRALS = -6541.712905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74700 -0.08469 -0.66231 v5,v5c,v5x -0.74700 -0.08469 -0.66231 :VZERY:v0,v0c,v0x -1.76207 -0.99546 -0.76662 v5,v5c,v5x -1.76207 -0.99546 -0.76662 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251868 -3.4251868 -3.4187475 -3.4186945 -3.4186945 :EIG00006: -3.4173101 -2.4780578 -2.0548404 -2.0548404 -2.0547203 :EIG00011: -2.0547203 -2.0546631 -2.0537977 -2.0533785 -2.0533411 :EIG00016: -2.0525348 -2.0522751 -1.0823502 -1.0823502 -1.0811741 :EIG00021: -0.3962377 -0.2535772 0.0990813 0.2382895 0.2509472 :EIG00026: 0.2509472 0.3006673 0.3412519 0.3412519 0.4097997 :EIG00031: 0.4167099 0.4628425 0.4817459 0.4817459 0.5102920 :EIG00036: 0.6164652 0.6657725 0.6657725 0.7163370 0.7707263 :EIG00041: 0.8426186 0.8547617 0.8592075 0.8878660 0.8878660 :EIG00046: 0.9090321 1.1133777 1.1964522 1.1964522 1.2130347 :EIG00051: 1.2539217 1.2539217 1.4579249 1.4732065 1.4738667 :EIG00056: 1.4738667 1.4877094 1.5586902 1.6444499 1.6870417 :EIG00061: 1.8240602 1.8338715 1.8985833 1.8985833 1.9211289 :EIG00066: 1.9211289 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250947 0.282413 2.00000000 :BAN00027: 27 0.263086 0.309295 2.00000000 :BAN00028: 28 0.294273 0.341252 2.00000000 :BAN00029: 29 0.314111 0.374199 2.00000000 :BAN00030: 30 0.349146 0.414319 2.00000000 :BAN00031: 31 0.353502 0.462967 2.00000000 :BAN00032: 32 0.396218 0.470918 2.00000000 :BAN00033: 33 0.402944 0.485072 1.96467184 :BAN00034: 34 0.427670 0.515611 1.74943968 :BAN00035: 35 0.441728 0.567798 0.27595853 :BAN00036: 36 0.465428 0.631970 0.00992995 :BAN00037: 37 0.529091 0.673335 0.00000000 :BAN00038: 38 0.534015 0.737277 0.00000000 :BAN00039: 39 0.675723 0.800636 0.00000000 :BAN00040: 40 0.728127 0.839345 0.00000000 :BAN00041: 41 0.789269 0.889539 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2209 0.0310 2.1344 4.3332 0.0000 1.2493 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990174 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691332 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5002 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.673083 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280214 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764919 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722023686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318275806 Ry :2S 001: 2S -59.244583147 Ry :2PP001: 2P* -50.946581510 Ry :2P 001: 2P -50.029177142 Ry :3S 001: 3S -5.913940609 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.239 0.000 0.000 263.239 :1S 002: 1S -860.156902779 Ry :2S 002: 2S -108.289603819 Ry :2PP002: 2P* -96.646111271 Ry :2P 002: 2P -93.958833141 Ry :3S 002: 3S -13.047712733 Ry :3PP002: 3P* -9.136722620 Ry :3P 002: 3P -8.767710941 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255712164 Ry :2S 003: 2S -29.454180600 Ry :2PP003: 2P* -23.783421666 Ry :2P 003: 2P -23.512352342 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011197 0.000000 14883.069856 14889.081054 :RTO002: 2 39.355088 0.000000 34991.529026 35030.884115 :RTO003: 3 61.082040 0.000000 6037.130070 6098.212110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002958 :DIS : CHARGE DISTANCE ( 0.0005055 for atom 1 spin 1) 0.0003364 :BIG check (qbig,qrms,qtot) 0.169D-03 0.259D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01590 DISTAN 0.0001271 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0003095 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 8.9222 Expected 0.9651 Next 0.0988 All 9.9331 :INFO : Bounds 0.518D-01 0.200D+00 0.101D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.219 RED 8.922 PRED 0.965 NEXT 0.099 :INFO : DMIXM and Projections 0.518D-01 0.988D-01 :DIRP : |BROYD|= 0.712D-04 |PRATT|= 0.135D-03 ANGLE= 64.0 DEGREES :DIRB : |BROYD|= 0.300D-03 |PRATT|= 0.744D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.779 0.000 0.000 -84.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45099E+00 :EFG001: EFG = 1.97220 *10**21 V / m**2 V20 TOT/SRF= 1.70797 -0.02506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98610 0.00000 0.00000 -0.98610 0.00000 0.00000 0.00000 -0.98610 0.00000 0.00000 -0.98610 0.00000 0.00000 0.00000 1.97220 0.00000 0.00000 1.97220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.66467 *10**21 V / m**2 V20 TOT/SRF= 2.30767 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33234 0.00000 0.00000 -1.33234 0.00000 0.00000 0.00000 -1.33234 0.00000 0.00000 -1.33234 0.00000 0.00000 0.00000 2.66467 0.00000 0.00000 2.66467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81612 *10**21 V / m**2 V20 TOT/SRF= -0.70678 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40806 0.00000 0.00000 0.40806 0.00000 0.00000 0.00000 0.40806 0.00000 0.00000 0.40806 0.00000 0.00000 0.00000 -0.81612 0.00000 0.00000 -0.81612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.868 0.000 0.000 -347.868 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330973E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928275E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928275E-02 :DEN : DENSITY INTEGRALS = -6541.713436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74700 -0.08470 -0.66230 v5,v5c,v5x -0.74700 -0.08470 -0.66230 :VZERY:v0,v0c,v0x -1.76208 -0.99546 -0.76662 v5,v5c,v5x -1.76208 -0.99546 -0.76662 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251870 -3.4251870 -3.4187464 -3.4186947 -3.4186947 :EIG00006: -3.4173090 -2.4780587 -2.0548328 -2.0548328 -2.0547127 :EIG00011: -2.0547127 -2.0546555 -2.0537900 -2.0533712 -2.0533338 :EIG00016: -2.0525275 -2.0522678 -1.0823512 -1.0823512 -1.0811751 :EIG00021: -0.3962348 -0.2535740 0.0990829 0.2382910 0.2509490 :EIG00026: 0.2509490 0.3006682 0.3412542 0.3412542 0.4098002 :EIG00031: 0.4167106 0.4628427 0.4817472 0.4817472 0.5102920 :EIG00036: 0.6164644 0.6657735 0.6657735 0.7163386 0.7707283 :EIG00041: 0.8426175 0.8547630 0.8592070 0.8878657 0.8878657 :EIG00046: 0.9090336 1.1133783 1.1964540 1.1964540 1.2130358 :EIG00051: 1.2539235 1.2539235 1.4579270 1.4732083 1.4738675 :EIG00056: 1.4738675 1.4877104 1.5586919 1.6444504 1.6870413 :EIG00061: 1.8240616 1.8338730 1.8985842 1.8985842 1.9211302 :EIG00066: 1.9211302 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250949 0.282414 2.00000000 :BAN00027: 27 0.263088 0.309296 2.00000000 :BAN00028: 28 0.294274 0.341254 2.00000000 :BAN00029: 29 0.314112 0.374200 2.00000000 :BAN00030: 30 0.349147 0.414320 2.00000000 :BAN00031: 31 0.353503 0.462967 2.00000000 :BAN00032: 32 0.396219 0.470919 2.00000000 :BAN00033: 33 0.402945 0.485073 1.96467116 :BAN00034: 34 0.427671 0.515612 1.74943915 :BAN00035: 35 0.441729 0.567799 0.27596208 :BAN00036: 36 0.465430 0.631969 0.00992761 :BAN00037: 37 0.529091 0.673336 0.00000000 :BAN00038: 38 0.534016 0.737279 0.00000000 :BAN00039: 39 0.675724 0.800637 0.00000000 :BAN00040: 40 0.728127 0.839345 0.00000000 :BAN00041: 41 0.789269 0.889539 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2209 0.0310 2.1344 4.3332 0.0000 1.2493 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990609 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4923 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5002 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.673169 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0625 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764934 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721834388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318277870 Ry :2S 001: 2S -59.244584658 Ry :2PP001: 2P* -50.946583109 Ry :2P 001: 2P -50.029178733 Ry :3S 001: 3S -5.913940542 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.154 0.000 0.000 263.154 :1S 002: 1S -860.156889752 Ry :2S 002: 2S -108.289591950 Ry :2PP002: 2P* -96.646099163 Ry :2P 002: 2P -93.958821065 Ry :3S 002: 3S -13.047704895 Ry :3PP002: 3P* -9.136714836 Ry :3P 002: 3P -8.767703241 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255711339 Ry :2S 003: 2S -29.454180232 Ry :2PP003: 2P* -23.783421234 Ry :2P 003: 2P -23.512351914 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011190 0.000000 14883.069832 14889.081022 :RTO002: 2 39.355013 0.000000 34991.528975 35030.883989 :RTO003: 3 61.082042 0.000000 6037.130052 6098.212094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902918 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001844 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003032 :DIS : CHARGE DISTANCE ( 0.0005028 for atom 1 spin 1) 0.0003355 :BIG check (qbig,qrms,qtot) 0.168D-03 0.258D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01595 DISTAN 0.0001258 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0003033 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.9851 Expected 0.0988 Next 0.0485 All 0.9803 :INFO : Bounds 0.528D-01 0.200D+00 0.206D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.216 RED 0.985 PRED 0.099 NEXT 0.049 :INFO : DMIXM and Projections 0.528D-01 0.485D-01 :DIRP : |BROYD|= 0.445D-03 |PRATT|= 0.137D-03 ANGLE= 98.3 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.744D-03 ANGLE= 140.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901159 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.714 0.000 0.000 -84.714 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.714 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.97450 *10**21 V / m**2 V20 TOT/SRF= 1.70996 -0.02506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98725 0.00000 0.00000 -0.98725 0.00000 0.00000 0.00000 -0.98725 0.00000 0.00000 -0.98725 0.00000 0.00000 0.00000 1.97450 0.00000 0.00000 1.97450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66670 *10**21 V / m**2 V20 TOT/SRF= 2.30943 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33335 0.00000 0.00000 -1.33335 0.00000 0.00000 0.00000 -1.33335 0.00000 0.00000 -1.33335 0.00000 0.00000 0.00000 2.66670 0.00000 0.00000 2.66670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81660 *10**21 V / m**2 V20 TOT/SRF= -0.70720 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40830 0.00000 0.00000 0.40830 0.00000 0.00000 0.00000 0.40830 0.00000 0.00000 0.40830 0.00000 0.00000 0.00000 -0.81660 0.00000 0.00000 -0.81660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.820 0.000 0.000 -348.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331211E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331211E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927237E-02 :DEN : DENSITY INTEGRALS = -6541.709507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08468 -0.08468 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74699 -0.08468 -0.66231 v5,v5c,v5x -0.74699 -0.08468 -0.66231 :VZERY:v0,v0c,v0x -1.76206 -0.99544 -0.76661 v5,v5c,v5x -1.76206 -0.99544 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251925 -3.4251925 -3.4187534 -3.4187002 -3.4187002 :EIG00006: -3.4173160 -2.4780577 -2.0548834 -2.0548834 -2.0547633 :EIG00011: -2.0547633 -2.0547067 -2.0538412 -2.0534203 -2.0533829 :EIG00016: -2.0525766 -2.0523169 -1.0823501 -1.0823501 -1.0811726 :EIG00021: -0.3962544 -0.2535959 0.0990708 0.2382790 0.2509358 :EIG00026: 0.2509358 0.3006586 0.3412384 0.3412384 0.4097932 :EIG00031: 0.4167031 0.4628356 0.4817371 0.4817371 0.5102854 :EIG00036: 0.6164630 0.6657636 0.6657636 0.7163262 0.7707125 :EIG00041: 0.8426189 0.8547517 0.8592059 0.8878639 0.8878639 :EIG00046: 0.9090227 1.1133709 1.1964408 1.1964408 1.2130251 :EIG00051: 1.2539101 1.2539101 1.4579114 1.4731951 1.4738597 :EIG00056: 1.4738597 1.4877013 1.5586784 1.6444429 1.6870373 :EIG00061: 1.8240508 1.8338626 1.8985753 1.8985753 1.9211193 :EIG00066: 1.9211193 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250936 0.282402 2.00000000 :BAN00027: 27 0.263075 0.309287 2.00000000 :BAN00028: 28 0.294261 0.341238 2.00000000 :BAN00029: 29 0.314100 0.374191 2.00000000 :BAN00030: 30 0.349137 0.414313 2.00000000 :BAN00031: 31 0.353492 0.462960 2.00000000 :BAN00032: 32 0.396210 0.470910 2.00000000 :BAN00033: 33 0.402937 0.485063 1.96467217 :BAN00034: 34 0.427663 0.515603 1.74943874 :BAN00035: 35 0.441721 0.567789 0.27594781 :BAN00036: 36 0.465417 0.631968 0.00994128 :BAN00037: 37 0.529084 0.673326 0.00000000 :BAN00038: 38 0.534008 0.737264 0.00000000 :BAN00039: 39 0.675711 0.800630 0.00000000 :BAN00040: 40 0.728124 0.839340 0.00000000 :BAN00041: 41 0.789263 0.889536 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2209 0.0310 2.1344 4.3332 0.0000 1.2493 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990000 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5002 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.672676 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764843 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723249070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318269944 Ry :2S 001: 2S -59.244583009 Ry :2PP001: 2P* -50.946580638 Ry :2P 001: 2P -50.029176335 Ry :3S 001: 3S -5.913946071 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.717 0.000 0.000 263.717 :1S 002: 1S -860.156976441 Ry :2S 002: 2S -108.289671140 Ry :2PP002: 2P* -96.646179916 Ry :2P 002: 2P -93.958901609 Ry :3S 002: 3S -13.047757338 Ry :3PP002: 3P* -9.136766917 Ry :3P 002: 3P -8.767754759 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255722338 Ry :2S 003: 2S -29.454188329 Ry :2PP003: 2P* -23.783429757 Ry :2P 003: 2P -23.512360410 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011205 0.000000 14883.070197 14889.081402 :RTO002: 2 39.355460 0.000000 34991.529142 35030.884602 :RTO003: 3 61.082069 0.000000 6037.130195 6098.212264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903374 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901159 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002029 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002557 :DIS : CHARGE DISTANCE ( 0.0005326 for atom 1 spin 1) 0.0003453 :BIG check (qbig,qrms,qtot) 0.178D-03 0.267D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01557 DISTAN 0.0001311 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003246 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0562 Expected 0.0485 Next 0.0347 All 1.0692 :INFO : Bounds 0.494D-01 0.200D+00 0.289D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 1.056 PRED 0.049 NEXT 0.035 :INFO : DMIXM and Projections 0.494D-01 0.347D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.133D-03 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.744D-03 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991367 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.103 0.000 0.000 -85.103 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.103 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.97411 *10**21 V / m**2 V20 TOT/SRF= 1.70963 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98705 0.00000 0.00000 -0.98705 0.00000 0.00000 0.00000 -0.98705 0.00000 0.00000 -0.98705 0.00000 0.00000 0.00000 1.97411 0.00000 0.00000 1.97411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66627 *10**21 V / m**2 V20 TOT/SRF= 2.30906 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33313 0.00000 0.00000 -1.33313 0.00000 0.00000 0.00000 -1.33313 0.00000 0.00000 -1.33313 0.00000 0.00000 0.00000 2.66627 0.00000 0.00000 2.66627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81678 *10**21 V / m**2 V20 TOT/SRF= -0.70735 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40839 0.00000 0.00000 0.40839 0.00000 0.00000 0.00000 0.40839 0.00000 0.00000 0.40839 0.00000 0.00000 0.00000 -0.81678 0.00000 0.00000 -0.81678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.793 0.000 0.000 -348.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331244E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926984E-02 :DEN : DENSITY INTEGRALS = -6541.709177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74699 -0.08469 -0.66231 v5,v5c,v5x -0.74699 -0.08469 -0.66231 :VZERY:v0,v0c,v0x -1.76205 -0.99544 -0.76661 v5,v5c,v5x -1.76205 -0.99544 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251947 -3.4251947 -3.4187530 -3.4187024 -3.4187024 :EIG00006: -3.4173156 -2.4780612 -2.0548855 -2.0548855 -2.0547654 :EIG00011: -2.0547654 -2.0547088 -2.0538434 -2.0534225 -2.0533851 :EIG00016: -2.0525788 -2.0523191 -1.0823538 -1.0823538 -1.0811757 :EIG00021: -0.3962563 -0.2535979 0.0990688 0.2382778 0.2509346 :EIG00026: 0.2509346 0.3006575 0.3412371 0.3412371 0.4097917 :EIG00031: 0.4167021 0.4628337 0.4817361 0.4817361 0.5102833 :EIG00036: 0.6164582 0.6657608 0.6657608 0.7163236 0.7707100 :EIG00041: 0.8426148 0.8547497 0.8592023 0.8878609 0.8878609 :EIG00046: 0.9090213 1.1133679 1.1964388 1.1964388 1.2130220 :EIG00051: 1.2539078 1.2539078 1.4579094 1.4731925 1.4738568 :EIG00056: 1.4738568 1.4876988 1.5586761 1.6444397 1.6870325 :EIG00061: 1.8240483 1.8338606 1.8985726 1.8985726 1.9211167 :EIG00066: 1.9211167 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250935 0.282399 2.00000000 :BAN00027: 27 0.263074 0.309285 2.00000000 :BAN00028: 28 0.294259 0.341237 2.00000000 :BAN00029: 29 0.314098 0.374190 2.00000000 :BAN00030: 30 0.349136 0.414311 2.00000000 :BAN00031: 31 0.353492 0.462958 2.00000000 :BAN00032: 32 0.396208 0.470907 2.00000000 :BAN00033: 33 0.402936 0.485062 1.96466651 :BAN00034: 34 0.427661 0.515600 1.74942849 :BAN00035: 35 0.441720 0.567787 0.27594530 :BAN00036: 36 0.465415 0.631963 0.00994110 :BAN00037: 37 0.529082 0.673324 0.00000000 :BAN00038: 38 0.534007 0.737262 0.00000000 :BAN00039: 39 0.675708 0.800627 0.00000000 :BAN00040: 40 0.728120 0.839336 0.00000000 :BAN00041: 41 0.789259 0.889532 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2208 0.0310 2.1344 4.3332 0.0000 1.2492 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990858 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5003 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.672632 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764841 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723377265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318272966 Ry :2S 001: 2S -59.244586463 Ry :2PP001: 2P* -50.946584080 Ry :2P 001: 2P -50.029179778 Ry :3S 001: 3S -5.913947576 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.711 0.000 0.000 263.711 :1S 002: 1S -860.156978733 Ry :2S 002: 2S -108.289673612 Ry :2PP002: 2P* -96.646182373 Ry :2P 002: 2P -93.958904069 Ry :3S 002: 3S -13.047759458 Ry :3PP002: 3P* -9.136769035 Ry :3P 002: 3P -8.767756869 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255726581 Ry :2S 003: 2S -29.454192501 Ry :2PP003: 2P* -23.783433954 Ry :2P 003: 2P -23.512364606 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011186 0.000000 14883.070419 14889.081605 :RTO002: 2 39.355454 0.000000 34991.528953 35030.884407 :RTO003: 3 61.082096 0.000000 6037.130226 6098.212322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903404 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001996 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002543 :DIS : CHARGE DISTANCE ( 0.0005507 for atom 1 spin 1) 0.0003510 :BIG check (qbig,qrms,qtot) 0.184D-03 0.274D-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 10.01549 DISTAN 0.0001313 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003223 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9973 Expected 0.0347 Next 0.0349 All 0.9933 :INFO : Bounds 0.498D-01 0.200D+00 0.287D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 0.997 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.498D-01 0.349D-01 :DIRP : |BROYD|= 0.793D-05 |PRATT|= 0.133D-03 ANGLE= 108.9 DEGREES :DIRB : |BROYD|= 0.199D-04 |PRATT|= 0.744D-03 ANGLE= 138.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.082 0.000 0.000 -85.082 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.082 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.082000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.97411 *10**21 V / m**2 V20 TOT/SRF= 1.70963 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98706 0.00000 0.00000 -0.98706 0.00000 0.00000 0.00000 -0.98706 0.00000 0.00000 -0.98706 0.00000 0.00000 0.00000 1.97411 0.00000 0.00000 1.97411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66625 *10**21 V / m**2 V20 TOT/SRF= 2.30904 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33312 0.00000 0.00000 -1.33312 0.00000 0.00000 0.00000 -1.33312 0.00000 0.00000 -1.33312 0.00000 0.00000 0.00000 2.66625 0.00000 0.00000 2.66625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81679 *10**21 V / m**2 V20 TOT/SRF= -0.70736 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40839 0.00000 0.00000 0.40839 0.00000 0.00000 0.00000 0.40839 0.00000 0.00000 0.40839 0.00000 0.00000 0.00000 -0.81679 0.00000 0.00000 -0.81679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.782 0.000 0.000 -348.782 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331232E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926966E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926966E-02 :DEN : DENSITY INTEGRALS = -6541.709179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74699 -0.08469 -0.66231 v5,v5c,v5x -0.74699 -0.08469 -0.66231 :VZERY:v0,v0c,v0x -1.76205 -0.99544 -0.76661 v5,v5c,v5x -1.76205 -0.99544 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251947 -3.4251947 -3.4187531 -3.4187024 -3.4187024 :EIG00006: -3.4173157 -2.4780615 -2.0548852 -2.0548852 -2.0547652 :EIG00011: -2.0547652 -2.0547086 -2.0538431 -2.0534223 -2.0533849 :EIG00016: -2.0525785 -2.0523188 -1.0823541 -1.0823541 -1.0811761 :EIG00021: -0.3962563 -0.2535979 0.0990687 0.2382778 0.2509345 :EIG00026: 0.2509345 0.3006575 0.3412370 0.3412370 0.4097915 :EIG00031: 0.4167020 0.4628337 0.4817360 0.4817360 0.5102833 :EIG00036: 0.6164578 0.6657607 0.6657607 0.7163234 0.7707099 :EIG00041: 0.8426145 0.8547495 0.8592020 0.8878606 0.8878606 :EIG00046: 0.9090211 1.1133676 1.1964387 1.1964387 1.2130218 :EIG00051: 1.2539077 1.2539077 1.4579093 1.4731923 1.4738565 :EIG00056: 1.4738565 1.4876987 1.5586759 1.6444395 1.6870322 :EIG00061: 1.8240480 1.8338604 1.8985725 1.8985725 1.9211165 :EIG00066: 1.9211165 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250935 0.282399 2.00000000 :BAN00027: 27 0.263074 0.309285 2.00000000 :BAN00028: 28 0.294259 0.341237 2.00000000 :BAN00029: 29 0.314098 0.374190 2.00000000 :BAN00030: 30 0.349136 0.414311 2.00000000 :BAN00031: 31 0.353492 0.462958 2.00000000 :BAN00032: 32 0.396208 0.470907 2.00000000 :BAN00033: 33 0.402936 0.485062 1.96466685 :BAN00034: 34 0.427661 0.515600 1.74942991 :BAN00035: 35 0.441720 0.567787 0.27594647 :BAN00036: 36 0.465415 0.631963 0.00994130 :BAN00037: 37 0.529082 0.673324 0.00000000 :BAN00038: 38 0.534007 0.737262 0.00000000 :BAN00039: 39 0.675708 0.800627 0.00000000 :BAN00040: 40 0.728120 0.839336 0.00000000 :BAN00041: 41 0.789259 0.889532 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2208 0.0310 2.1344 4.3332 0.0000 1.2492 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990843 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5003 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.672637 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764841 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723376851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318273406 Ry :2S 001: 2S -59.244586723 Ry :2PP001: 2P* -50.946584364 Ry :2P 001: 2P -50.029180060 Ry :3S 001: 3S -5.913947631 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.705 0.000 0.000 263.705 :1S 002: 1S -860.156978261 Ry :2S 002: 2S -108.289673201 Ry :2PP002: 2P* -96.646181953 Ry :2P 002: 2P -93.958903649 Ry :3S 002: 3S -13.047759160 Ry :3PP002: 3P* -9.136768741 Ry :3P 002: 3P -8.767756578 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255727194 Ry :2S 003: 2S -29.454192984 Ry :2PP003: 2P* -23.783434453 Ry :2P 003: 2P -23.512365104 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011185 0.000000 14883.070442 14889.081627 :RTO002: 2 39.355448 0.000000 34991.528934 35030.884382 :RTO003: 3 61.082099 0.000000 6037.130230 6098.212329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002542 :DIS : CHARGE DISTANCE ( 0.0005519 for atom 1 spin 1) 0.0003511 :BIG check (qbig,qrms,qtot) 0.184D-03 0.274D-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 10.01548 DISTAN 0.0001315 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003227 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 1.0012 Expected 0.0349 Next 0.0347 All 1.0012 :INFO : Bounds 0.497D-01 0.200D+00 0.288D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.174 RED 1.001 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.497D-01 0.347D-01 :DIRP : |BROYD|= 0.222D-04 |PRATT|= 0.133D-03 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.735D-04 |PRATT|= 0.744D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.077 0.000 0.000 -85.077 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.077 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.077000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.97400 *10**21 V / m**2 V20 TOT/SRF= 1.70954 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98700 0.00000 0.00000 -0.98700 0.00000 0.00000 0.00000 -0.98700 0.00000 0.00000 -0.98700 0.00000 0.00000 0.00000 1.97400 0.00000 0.00000 1.97400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66628 *10**21 V / m**2 V20 TOT/SRF= 2.30907 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33314 0.00000 0.00000 -1.33314 0.00000 0.00000 0.00000 -1.33314 0.00000 0.00000 -1.33314 0.00000 0.00000 0.00000 2.66628 0.00000 0.00000 2.66628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81677 *10**21 V / m**2 V20 TOT/SRF= -0.70734 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40839 0.00000 0.00000 0.40839 0.00000 0.00000 0.00000 0.40839 0.00000 0.00000 0.40839 0.00000 0.00000 0.00000 -0.81677 0.00000 0.00000 -0.81677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.807 0.000 0.000 -348.807 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331276E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331276E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927014E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927014E-02 :DEN : DENSITY INTEGRALS = -6541.709195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74699 -0.08469 -0.66231 v5,v5c,v5x -0.74699 -0.08469 -0.66231 :VZERY:v0,v0c,v0x -1.76205 -0.99544 -0.76661 v5,v5c,v5x -1.76205 -0.99544 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251947 -3.4251947 -3.4187526 -3.4187024 -3.4187024 :EIG00006: -3.4173152 -2.4780606 -2.0548858 -2.0548858 -2.0547658 :EIG00011: -2.0547658 -2.0547092 -2.0538437 -2.0534228 -2.0533855 :EIG00016: -2.0525791 -2.0523194 -1.0823533 -1.0823533 -1.0811750 :EIG00021: -0.3962562 -0.2535978 0.0990689 0.2382778 0.2509349 :EIG00026: 0.2509349 0.3006574 0.3412373 0.3412373 0.4097920 :EIG00031: 0.4167024 0.4628336 0.4817364 0.4817364 0.5102833 :EIG00036: 0.6164585 0.6657611 0.6657611 0.7163239 0.7707100 :EIG00041: 0.8426152 0.8547499 0.8592028 0.8878614 0.8878614 :EIG00046: 0.9090216 1.1133683 1.1964390 1.1964390 1.2130222 :EIG00051: 1.2539080 1.2539080 1.4579096 1.4731929 1.4738572 :EIG00056: 1.4738572 1.4876991 1.5586764 1.6444400 1.6870330 :EIG00061: 1.8240488 1.8338611 1.8985729 1.8985729 1.9211172 :EIG00066: 1.9211172 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250935 0.282400 2.00000000 :BAN00027: 27 0.263074 0.309285 2.00000000 :BAN00028: 28 0.294259 0.341237 2.00000000 :BAN00029: 29 0.314098 0.374190 2.00000000 :BAN00030: 30 0.349136 0.414312 2.00000000 :BAN00031: 31 0.353492 0.462958 2.00000000 :BAN00032: 32 0.396208 0.470907 2.00000000 :BAN00033: 33 0.402936 0.485062 1.96466917 :BAN00034: 34 0.427662 0.515601 1.74943603 :BAN00035: 35 0.441720 0.567787 0.27595137 :BAN00036: 36 0.465415 0.631964 0.00994343 :BAN00037: 37 0.529083 0.673324 0.00000000 :BAN00038: 38 0.534007 0.737262 0.00000000 :BAN00039: 39 0.675708 0.800628 0.00000000 :BAN00040: 40 0.728120 0.839336 0.00000000 :BAN00041: 41 0.789260 0.889533 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2208 0.0310 2.1344 4.3332 0.0000 1.2492 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.991016 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5003 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.672613 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764843 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723373008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318272174 Ry :2S 001: 2S -59.244586106 Ry :2PP001: 2P* -50.946583670 Ry :2P 001: 2P -50.029179373 Ry :3S 001: 3S -5.913947442 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.719 0.000 0.000 263.719 :1S 002: 1S -860.156978941 Ry :2S 002: 2S -108.289673829 Ry :2PP002: 2P* -96.646182582 Ry :2P 002: 2P -93.958904279 Ry :3S 002: 3S -13.047759820 Ry :3PP002: 3P* -9.136769394 Ry :3P 002: 3P -8.767757229 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255724905 Ry :2S 003: 2S -29.454191326 Ry :2PP003: 2P* -23.783432721 Ry :2P 003: 2P -23.512363377 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011185 0.000000 14883.070379 14889.081564 :RTO002: 2 39.355465 0.000000 34991.528973 35030.884438 :RTO003: 3 61.082091 0.000000 6037.130215 6098.212306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903412 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002548 :DIS : CHARGE DISTANCE ( 0.0005498 for atom 1 spin 1) 0.0003516 :BIG check (qbig,qrms,qtot) 0.183D-03 0.274D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01550 DISTAN 0.0001310 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003212 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 0.9959 Expected 0.0347 Next 0.0348 All 0.9954 :INFO : Bounds 0.499D-01 0.200D+00 0.288D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.159 RED 0.996 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.499D-01 0.348D-01 :DIRP : |BROYD|= 0.530D-05 |PRATT|= 0.133D-03 ANGLE= 53.8 DEGREES :DIRB : |BROYD|= 0.207D-04 |PRATT|= 0.744D-03 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.088 0.000 0.000 -85.088 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.088 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.97406 *10**21 V / m**2 V20 TOT/SRF= 1.70959 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98703 0.00000 0.00000 -0.98703 0.00000 0.00000 0.00000 -0.98703 0.00000 0.00000 -0.98703 0.00000 0.00000 0.00000 1.97406 0.00000 0.00000 1.97406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66622 *10**21 V / m**2 V20 TOT/SRF= 2.30901 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33311 0.00000 0.00000 -1.33311 0.00000 0.00000 0.00000 -1.33311 0.00000 0.00000 -1.33311 0.00000 0.00000 0.00000 2.66622 0.00000 0.00000 2.66622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81677 *10**21 V / m**2 V20 TOT/SRF= -0.70734 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40838 0.00000 0.00000 0.40838 0.00000 0.00000 0.00000 0.40838 0.00000 0.00000 0.40838 0.00000 0.00000 0.00000 -0.81677 0.00000 0.00000 -0.81677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.799 0.000 0.000 -348.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927015E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927015E-02 :DEN : DENSITY INTEGRALS = -6541.709190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74699 -0.08469 -0.66231 v5,v5c,v5x -0.74699 -0.08469 -0.66231 :VZERY:v0,v0c,v0x -1.76205 -0.99544 -0.76661 v5,v5c,v5x -1.76205 -0.99544 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251946 -3.4251946 -3.4187528 -3.4187023 -3.4187023 :EIG00006: -3.4173154 -2.4780609 -2.0548856 -2.0548856 -2.0547655 :EIG00011: -2.0547655 -2.0547089 -2.0538435 -2.0534226 -2.0533852 :EIG00016: -2.0525789 -2.0523192 -1.0823536 -1.0823536 -1.0811754 :EIG00021: -0.3962560 -0.2535976 0.0990690 0.2382779 0.2509349 :EIG00026: 0.2509349 0.3006575 0.3412373 0.3412373 0.4097919 :EIG00031: 0.4167022 0.4628337 0.4817363 0.4817363 0.5102834 :EIG00036: 0.6164585 0.6657611 0.6657611 0.7163239 0.7707102 :EIG00041: 0.8426151 0.8547499 0.8592027 0.8878612 0.8878612 :EIG00046: 0.9090215 1.1133682 1.1964391 1.1964391 1.2130223 :EIG00051: 1.2539081 1.2539081 1.4579096 1.4731929 1.4738572 :EIG00056: 1.4738572 1.4876991 1.5586764 1.6444400 1.6870329 :EIG00061: 1.8240487 1.8338610 1.8985729 1.8985729 1.9211171 :EIG00066: 1.9211171 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250935 0.282400 2.00000000 :BAN00027: 27 0.263074 0.309286 2.00000000 :BAN00028: 28 0.294259 0.341237 2.00000000 :BAN00029: 29 0.314098 0.374190 2.00000000 :BAN00030: 30 0.349136 0.414312 2.00000000 :BAN00031: 31 0.353492 0.462958 2.00000000 :BAN00032: 32 0.396208 0.470907 2.00000000 :BAN00033: 33 0.402936 0.485062 1.96466927 :BAN00034: 34 0.427662 0.515601 1.74943644 :BAN00035: 35 0.441720 0.567787 0.27595135 :BAN00036: 36 0.465415 0.631964 0.00994294 :BAN00037: 37 0.529083 0.673324 0.00000000 :BAN00038: 38 0.534007 0.737262 0.00000000 :BAN00039: 39 0.675709 0.800628 0.00000000 :BAN00040: 40 0.728120 0.839336 0.00000000 :BAN00041: 41 0.789260 0.889533 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2208 0.0310 2.1344 4.3332 0.0000 1.2492 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990924 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5003 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.672631 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764843 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723370198 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318272349 Ry :2S 001: 2S -59.244586129 Ry :2PP001: 2P* -50.946583709 Ry :2P 001: 2P -50.029179410 Ry :3S 001: 3S -5.913947482 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.715 0.000 0.000 263.715 :1S 002: 1S -860.156979079 Ry :2S 002: 2S -108.289673867 Ry :2PP002: 2P* -96.646182641 Ry :2P 002: 2P -93.958904335 Ry :3S 002: 3S -13.047759585 Ry :3PP002: 3P* -9.136769159 Ry :3P 002: 3P -8.767756990 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255726077 Ry :2S 003: 2S -29.454192099 Ry :2PP003: 2P* -23.783433539 Ry :2P 003: 2P -23.512364191 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011186 0.000000 14883.070388 14889.081573 :RTO002: 2 39.355458 0.000000 34991.528985 35030.884443 :RTO003: 3 61.082095 0.000000 6037.130221 6098.212316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903404 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002006 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002549 :DIS : CHARGE DISTANCE ( 0.0005491 for atom 1 spin 1) 0.0003508 :BIG check (qbig,qrms,qtot) 0.183D-03 0.274D-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 10.01550 DISTAN 0.0001308 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003208 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9988 Expected 0.0348 Next 0.0348 All 0.9988 :INFO : Bounds 0.500D-01 0.200D+00 0.288D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.145 RED 0.999 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.500D-01 0.348D-01 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.132D-03 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.853D-04 |PRATT|= 0.744D-03 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.084 0.000 0.000 -85.084 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.084 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.084000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.97409 *10**21 V / m**2 V20 TOT/SRF= 1.70961 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98704 0.00000 0.00000 -0.98704 0.00000 0.00000 0.00000 -0.98704 0.00000 0.00000 -0.98704 0.00000 0.00000 0.00000 1.97409 0.00000 0.00000 1.97409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66607 *10**21 V / m**2 V20 TOT/SRF= 2.30888 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33303 0.00000 0.00000 -1.33303 0.00000 0.00000 0.00000 -1.33303 0.00000 0.00000 -1.33303 0.00000 0.00000 0.00000 2.66607 0.00000 0.00000 2.66607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81675 *10**21 V / m**2 V20 TOT/SRF= -0.70733 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40838 0.00000 0.00000 0.40838 0.00000 0.00000 0.00000 0.40838 0.00000 0.00000 0.40838 0.00000 0.00000 0.00000 -0.81675 0.00000 0.00000 -0.81675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.791 0.000 0.000 -348.791 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148915E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927033E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927033E-02 :DEN : DENSITY INTEGRALS = -6541.709186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08468 -0.08468 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74699 -0.08468 -0.66231 v5,v5c,v5x -0.74699 -0.08468 -0.66231 :VZERY:v0,v0c,v0x -1.76205 -0.99544 -0.76661 v5,v5c,v5x -1.76205 -0.99544 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251947 -3.4251947 -3.4187531 -3.4187023 -3.4187023 :EIG00006: -3.4173157 -2.4780610 -2.0548853 -2.0548853 -2.0547653 :EIG00011: -2.0547653 -2.0547086 -2.0538432 -2.0534224 -2.0533851 :EIG00016: -2.0525787 -2.0523190 -1.0823535 -1.0823535 -1.0811755 :EIG00021: -0.3962557 -0.2535973 0.0990694 0.2382780 0.2509349 :EIG00026: 0.2509349 0.3006575 0.3412375 0.3412375 0.4097917 :EIG00031: 0.4167020 0.4628337 0.4817364 0.4817364 0.5102834 :EIG00036: 0.6164588 0.6657613 0.6657613 0.7163241 0.7707106 :EIG00041: 0.8426153 0.8547500 0.8592028 0.8878612 0.8878612 :EIG00046: 0.9090215 1.1133683 1.1964393 1.1964393 1.2130226 :EIG00051: 1.2539084 1.2539084 1.4579098 1.4731932 1.4738575 :EIG00056: 1.4738575 1.4876993 1.5586766 1.6444402 1.6870331 :EIG00061: 1.8240488 1.8338611 1.8985731 1.8985731 1.9211172 :EIG00066: 1.9211172 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250935 0.282400 2.00000000 :BAN00027: 27 0.263074 0.309286 2.00000000 :BAN00028: 28 0.294260 0.341237 2.00000000 :BAN00029: 29 0.314099 0.374190 2.00000000 :BAN00030: 30 0.349136 0.414311 2.00000000 :BAN00031: 31 0.353492 0.462958 2.00000000 :BAN00032: 32 0.396208 0.470907 2.00000000 :BAN00033: 33 0.402936 0.485062 1.96466954 :BAN00034: 34 0.427662 0.515601 1.74943696 :BAN00035: 35 0.441720 0.567787 0.27595133 :BAN00036: 36 0.465415 0.631964 0.00994217 :BAN00037: 37 0.529082 0.673324 0.00000000 :BAN00038: 38 0.534007 0.737263 0.00000000 :BAN00039: 39 0.675709 0.800628 0.00000000 :BAN00040: 40 0.728121 0.839337 0.00000000 :BAN00041: 41 0.789260 0.889533 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129483 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2209 0.0310 2.1344 4.3332 0.0000 1.2492 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990854 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5002 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.672658 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764842 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000001 :SUM : SUM OF EIGENVALUES = -86.723363154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318272294 Ry :2S 001: 2S -59.244585995 Ry :2PP001: 2P* -50.946583579 Ry :2P 001: 2P -50.029179280 Ry :3S 001: 3S -5.913947582 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.710 0.000 0.000 263.710 :1S 002: 1S -860.156979641 Ry :2S 002: 2S -108.289674202 Ry :2PP002: 2P* -96.646183020 Ry :2P 002: 2P -93.958904708 Ry :3S 002: 3S -13.047759376 Ry :3PP002: 3P* -9.136768947 Ry :3P 002: 3P -8.767756768 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255727314 Ry :2S 003: 2S -29.454192775 Ry :2PP003: 2P* -23.783434277 Ry :2P 003: 2P -23.512364925 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011188 0.000000 14883.070381 14889.081569 :RTO002: 2 39.355451 0.000000 34991.529026 35030.884477 :RTO003: 3 61.082097 0.000000 6037.130229 6098.212327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285863 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903391 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001992 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002549 :DIS : CHARGE DISTANCE ( 0.0005458 for atom 1 spin 1) 0.0003490 :BIG check (qbig,qrms,qtot) 0.182D-03 0.272D-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 10.01551 DISTAN 0.0001301 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003189 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9944 Expected 0.0348 Next 0.0349 All 0.9942 :INFO : Bounds 0.503D-01 0.200D+00 0.287D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.133 RED 0.994 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.503D-01 0.349D-01 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.132D-03 ANGLE= 128.3 DEGREES :DIRB : |BROYD|= 0.670D-04 |PRATT|= 0.744D-03 ANGLE= 157.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.081 0.000 0.000 -85.081 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.081 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.081000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.97416 *10**21 V / m**2 V20 TOT/SRF= 1.70968 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98708 0.00000 0.00000 -0.98708 0.00000 0.00000 0.00000 -0.98708 0.00000 0.00000 -0.98708 0.00000 0.00000 0.00000 1.97416 0.00000 0.00000 1.97416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66614 *10**21 V / m**2 V20 TOT/SRF= 2.30894 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33307 0.00000 0.00000 -1.33307 0.00000 0.00000 0.00000 -1.33307 0.00000 0.00000 -1.33307 0.00000 0.00000 0.00000 2.66614 0.00000 0.00000 2.66614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81675 *10**21 V / m**2 V20 TOT/SRF= -0.70732 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40837 0.00000 0.00000 0.40837 0.00000 0.00000 0.00000 0.40837 0.00000 0.00000 0.40837 0.00000 0.00000 0.00000 -0.81675 0.00000 0.00000 -0.81675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.766 0.000 0.000 -348.766 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331245E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927056E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927056E-02 :DEN : DENSITY INTEGRALS = -6541.709271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74699 -0.08469 -0.66231 v5,v5c,v5x -0.74699 -0.08469 -0.66231 :VZERY:v0,v0c,v0x -1.76205 -0.99544 -0.76661 v5,v5c,v5x -1.76205 -0.99544 -0.76661 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251937 -3.4251937 -3.4187526 -3.4187014 -3.4187014 :EIG00006: -3.4173152 -2.4780616 -2.0548845 -2.0548845 -2.0547645 :EIG00011: -2.0547645 -2.0547078 -2.0538424 -2.0534216 -2.0533842 :EIG00016: -2.0525779 -2.0523182 -1.0823541 -1.0823541 -1.0811762 :EIG00021: -0.3962553 -0.2535969 0.0990696 0.2382787 0.2509354 :EIG00026: 0.2509354 0.3006585 0.3412380 0.3412380 0.4097922 :EIG00031: 0.4167026 0.4628347 0.4817368 0.4817368 0.5102844 :EIG00036: 0.6164585 0.6657616 0.6657616 0.7163242 0.7707110 :EIG00041: 0.8426148 0.8547505 0.8592024 0.8878609 0.8878609 :EIG00046: 0.9090219 1.1133682 1.1964396 1.1964396 1.2130228 :EIG00051: 1.2539086 1.2539086 1.4579101 1.4731933 1.4738575 :EIG00056: 1.4738575 1.4876995 1.5586769 1.6444404 1.6870329 :EIG00061: 1.8240489 1.8338612 1.8985732 1.8985732 1.9211173 :EIG00066: 1.9211173 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250935 0.282400 2.00000000 :BAN00027: 27 0.263075 0.309286 2.00000000 :BAN00028: 28 0.294260 0.341238 2.00000000 :BAN00029: 29 0.314099 0.374190 2.00000000 :BAN00030: 30 0.349137 0.414312 2.00000000 :BAN00031: 31 0.353492 0.462959 2.00000000 :BAN00032: 32 0.396209 0.470908 2.00000000 :BAN00033: 33 0.402937 0.485063 1.96466909 :BAN00034: 34 0.427662 0.515601 1.74943706 :BAN00035: 35 0.441721 0.567788 0.27595127 :BAN00036: 36 0.465416 0.631964 0.00994258 :BAN00037: 37 0.529083 0.673324 0.00000000 :BAN00038: 38 0.534008 0.737263 0.00000000 :BAN00039: 39 0.675709 0.800628 0.00000000 :BAN00040: 40 0.728120 0.839337 0.00000000 :BAN00041: 41 0.789260 0.889533 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2208 0.0310 2.1344 4.3332 0.0000 1.2492 1.2967 1.1677 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1425 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990697 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5002 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.672644 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0432 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2861 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764844 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723327856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318271883 Ry :2S 001: 2S -59.244585299 Ry :2PP001: 2P* -50.946582918 Ry :2P 001: 2P -50.029178616 Ry :3S 001: 3S -5.913946750 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.695 0.000 0.000 263.695 :1S 002: 1S -860.156978216 Ry :2S 002: 2S -108.289672907 Ry :2PP002: 2P* -96.646181700 Ry :2P 002: 2P -93.958903391 Ry :3S 002: 3S -13.047758511 Ry :3PP002: 3P* -9.136768088 Ry :3P 002: 3P -8.767755919 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255727997 Ry :2S 003: 2S -29.454193422 Ry :2PP003: 2P* -23.783434928 Ry :2P 003: 2P -23.512365576 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011186 0.000000 14883.070379 14889.081565 :RTO002: 2 39.355447 0.000000 34991.529018 35030.884465 :RTO003: 3 61.082103 0.000000 6037.130226 6098.212329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001998 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002570 :DIS : CHARGE DISTANCE ( 0.0005491 for atom 1 spin 1) 0.0003509 :BIG check (qbig,qrms,qtot) 0.183D-03 0.274D-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 10.01552 DISTAN 0.0001306 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003206 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 1.0045 Expected 0.0349 Next 0.2918 All 1.0052 :INFO : Bounds 0.500D-01 0.200D+00 0.343D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.789 RED 1.005 PRED 0.035 NEXT 0.292 :INFO : DMIXM and Projections 0.500D-01 0.292D+00 :DIRP : |BROYD|= 0.280D-02 |PRATT|= 0.152D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.748D-03 ANGLE= 20.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292129 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.071 0.000 0.000 -85.071 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.071 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.96195 *10**21 V / m**2 V20 TOT/SRF= 1.69910 -0.02506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98097 0.00000 0.00000 -0.98097 0.00000 0.00000 0.00000 -0.98097 0.00000 0.00000 -0.98097 0.00000 0.00000 0.00000 1.96195 0.00000 0.00000 1.96195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65028 *10**21 V / m**2 V20 TOT/SRF= 2.29521 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32514 0.00000 0.00000 -1.32514 0.00000 0.00000 0.00000 -1.32514 0.00000 0.00000 -1.32514 0.00000 0.00000 0.00000 2.65028 0.00000 0.00000 2.65028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81515 *10**21 V / m**2 V20 TOT/SRF= -0.70594 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40758 0.00000 0.00000 0.40758 0.00000 0.00000 0.00000 0.40758 0.00000 0.00000 0.40758 0.00000 0.00000 0.00000 -0.81515 0.00000 0.00000 -0.81515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.455 0.000 0.000 -349.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928216E-02 :DEN : DENSITY INTEGRALS = -6541.708426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08465 -0.08465 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74696 -0.08465 -0.66230 v5,v5c,v5x -0.74696 -0.08465 -0.66230 :VZERY:v0,v0c,v0x -1.76212 -0.99553 -0.76660 v5,v5c,v5x -1.76212 -0.99553 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252523 -3.4252523 -3.4187625 -3.4187601 -3.4187601 :EIG00006: -3.4173251 -2.4780007 -2.0548874 -2.0548874 -2.0547673 :EIG00011: -2.0547673 -2.0547095 -2.0538441 -2.0534287 -2.0533913 :EIG00016: -2.0525851 -2.0523254 -1.0822932 -1.0822932 -1.0811180 :EIG00021: -0.3962398 -0.2535813 0.0990851 0.2382520 0.2509334 :EIG00026: 0.2509334 0.3006060 0.3412401 0.3412401 0.4097778 :EIG00031: 0.4166751 0.4627699 0.4817321 0.4817321 0.5102227 :EIG00036: 0.6165040 0.6657782 0.6657782 0.7163530 0.7707197 :EIG00041: 0.8426746 0.8547471 0.8592520 0.8879048 0.8879048 :EIG00046: 0.9090189 1.1133974 1.1964476 1.1964476 1.2130439 :EIG00051: 1.2539305 1.2539305 1.4579301 1.4732215 1.4738887 :EIG00056: 1.4738887 1.4877098 1.5586903 1.6444492 1.6870808 :EIG00061: 1.8240762 1.8338858 1.8985961 1.8985961 1.9211491 :EIG00066: 1.9211491 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250933 0.282406 2.00000000 :BAN00027: 27 0.263056 0.309237 2.00000000 :BAN00028: 28 0.294257 0.341240 2.00000000 :BAN00029: 29 0.314082 0.374151 2.00000000 :BAN00030: 30 0.349112 0.414287 2.00000000 :BAN00031: 31 0.353482 0.462894 2.00000000 :BAN00032: 32 0.396189 0.470923 2.00000000 :BAN00033: 33 0.402895 0.485056 1.96470503 :BAN00034: 34 0.427652 0.515597 1.74942372 :BAN00035: 35 0.441703 0.567781 0.27596789 :BAN00036: 36 0.465418 0.632004 0.00988971 :BAN00037: 37 0.529044 0.673341 0.00000000 :BAN00038: 38 0.533968 0.737264 0.00000000 :BAN00039: 39 0.675722 0.800658 0.00000000 :BAN00040: 40 0.728161 0.839361 0.00000000 :BAN00041: 41 0.789289 0.889575 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2213 0.0310 2.1344 4.3332 0.0000 1.2493 1.2970 1.1679 2.5071 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2527 6.1429 0.3934 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.006514 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512410.0175 0.0105 0.4923 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2794 1.5001 0.2533 0.0646 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.674936 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280039 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2649 0.2860 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.764805 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723730061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9102267895 = 26.2647592684 sum_i Sigma_oo(i)*n(i)/2= 82.4896187146 *n/2= 82.4878684179 :EORB -0.67290096703 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318258975 Ry :2S 001: 2S -59.244595691 Ry :2PP001: 2P* -50.946589938 Ry :2P 001: 2P -50.029185940 Ry :3S 001: 3S -5.913989558 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.179 0.000 0.000 264.179 :1S 002: 1S -860.157026383 Ry :2S 002: 2S -108.289707500 Ry :2PP002: 2P* -96.646218664 Ry :2P 002: 2P -93.958940042 Ry :3S 002: 3S -13.047765439 Ry :3PP002: 3P* -9.136774695 Ry :3P 002: 3P -8.767761990 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255679381 Ry :2S 003: 2S -29.454134229 Ry :2PP003: 2P* -23.783376743 Ry :2P 003: 2P -23.512307327 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011393 0.000000 14883.068607 14889.080000 :RTO002: 2 39.355259 0.000000 34991.532334 35030.887593 :RTO003: 3 61.081635 0.000000 6037.130438 6098.212073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902298 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292129 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001475 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001683 :DIS : CHARGE DISTANCE ( 0.0002710 for atom 1 spin 1) 0.0002010 :BIG check (qbig,qrms,qtot) 0.903D-04 0.148D-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 10.01681 DISTAN 0.0000812 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000653 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.4628 Expected 0.2918 Next 0.9828 All 0.2309 :INFO : Bounds 0.100D+00 0.200D+00 0.102D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 0.463 PRED 0.292 NEXT 0.983 :INFO : DMIXM and Projections 0.100D+00 0.983D+00 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.171D-03 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.535D-03 |PRATT|= 0.344D-03 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900726 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.276 0.000 0.000 -85.276 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.276 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.276000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 1.96006 *10**21 V / m**2 V20 TOT/SRF= 1.69746 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98003 0.00000 0.00000 -0.98003 0.00000 0.00000 0.00000 -0.98003 0.00000 0.00000 -0.98003 0.00000 0.00000 0.00000 1.96006 0.00000 0.00000 1.96006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65188 *10**21 V / m**2 V20 TOT/SRF= 2.29660 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32594 0.00000 0.00000 -1.32594 0.00000 0.00000 0.00000 -1.32594 0.00000 0.00000 -1.32594 0.00000 0.00000 0.00000 2.65188 0.00000 0.00000 2.65188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37903E+00 :EFG003: EFG = -0.81440 *10**21 V / m**2 V20 TOT/SRF= -0.70529 -0.04024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40720 0.00000 0.00000 0.40720 0.00000 0.00000 0.00000 0.40720 0.00000 0.00000 0.40720 0.00000 0.00000 0.00000 -0.81440 0.00000 0.00000 -0.81440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.294 0.000 0.000 -350.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333703E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333703E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927817E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927817E-02 :DEN : DENSITY INTEGRALS = -6541.708977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08461 -0.08461 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74692 -0.08461 -0.66231 v5,v5c,v5x -0.74692 -0.08461 -0.66231 :VZERY:v0,v0c,v0x -1.76212 -0.99552 -0.76660 v5,v5c,v5x -1.76212 -0.99552 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252804 -3.4252804 -3.4187882 -3.4187882 -3.4187811 :EIG00006: -3.4173437 -2.4779674 -2.0548762 -2.0548762 -2.0547562 :EIG00011: -2.0547562 -2.0546985 -2.0538331 -2.0534165 -2.0533791 :EIG00016: -2.0525730 -2.0523133 -1.0822590 -1.0822590 -1.0810888 :EIG00021: -0.3962463 -0.2535865 0.0990815 0.2382288 0.2509178 :EIG00026: 0.2509178 0.3005732 0.3412260 0.3412260 0.4097666 :EIG00031: 0.4166577 0.4627385 0.4817152 0.4817152 0.5101919 :EIG00036: 0.6165292 0.6657793 0.6657793 0.7163550 0.7707156 :EIG00041: 0.8427067 0.8547348 0.8592747 0.8879231 0.8879231 :EIG00046: 0.9090071 1.1134069 1.1964412 1.1964412 1.2130469 :EIG00051: 1.2539286 1.2539286 1.4579276 1.4732214 1.4738904 :EIG00056: 1.4738904 1.4877070 1.5586837 1.6444494 1.6871041 :EIG00061: 1.8240747 1.8338822 1.8985989 1.8985989 1.9211508 :EIG00066: 1.9211508 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250918 0.282401 2.00000000 :BAN00027: 27 0.263036 0.309205 2.00000000 :BAN00028: 28 0.294246 0.341226 2.00000000 :BAN00029: 29 0.314065 0.374122 2.00000000 :BAN00030: 30 0.349086 0.414269 2.00000000 :BAN00031: 31 0.353458 0.462862 2.00000000 :BAN00032: 32 0.396171 0.470922 2.00000000 :BAN00033: 33 0.402870 0.485039 1.96474151 :BAN00034: 34 0.427637 0.515591 1.74943038 :BAN00035: 35 0.441681 0.567771 0.27596291 :BAN00036: 36 0.465411 0.632026 0.00986520 :BAN00037: 37 0.529023 0.673343 0.00000000 :BAN00038: 38 0.533946 0.737257 0.00000000 :BAN00039: 39 0.675721 0.800662 0.00000000 :BAN00040: 40 0.728181 0.839370 0.00000000 :BAN00041: 41 0.789301 0.889593 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2229 0.0310 2.1343 4.3332 0.0000 1.2468 1.2953 1.1687 2.5121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2524 6.1445 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.983763 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5001 0.2532 0.0645 0.3722 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.639690 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279434 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2855 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771207 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725439651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318268596 Ry :2S 001: 2S -59.244607396 Ry :2PP001: 2P* -50.946601169 Ry :2P 001: 2P -50.029197217 Ry :3S 001: 3S -5.914013765 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.641 0.000 0.000 264.641 :1S 002: 1S -860.157000151 Ry :2S 002: 2S -108.289685243 Ry :2PP002: 2P* -96.646195680 Ry :2P 002: 2P -93.958917155 Ry :3S 002: 3S -13.047752999 Ry :3PP002: 3P* -9.136762373 Ry :3P 002: 3P -8.767749863 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255637388 Ry :2S 003: 2S -29.454095122 Ry :2PP003: 2P* -23.783337290 Ry :2P 003: 2P -23.512267896 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009464 0.000000 14883.068293 14889.077757 :RTO002: 2 39.352460 0.000000 34991.531973 35030.884434 :RTO003: 3 61.080398 0.000000 6037.130373 6098.210771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0756864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1303752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901059 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900726 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009666 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003006 :DIS : CHARGE DISTANCE ( 0.0009666 for atom 1 spin 1) 0.0004641 :BIG check (qbig,qrms,qtot) 0.322D-03 0.443D-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 10.01683 DISTAN 0.0001370 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003436 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 3.9067 Expected 0.9828 Next 0.2120 All 4.6369 :INFO : Bounds 0.500D-01 0.200D+00 0.472D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.335 RED 3.907 PRED 0.983 NEXT 0.212 :INFO : DMIXM and Projections 0.500D-01 0.212D+00 :DIRP : |BROYD|= 0.836D-04 |PRATT|= 0.145D-03 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.798D-03 ANGLE= 95.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816375 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900644 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994055 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.653 0.000 0.000 -85.653 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.653 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.653000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.96091 *10**21 V / m**2 V20 TOT/SRF= 1.69820 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98046 0.00000 0.00000 -0.98046 0.00000 0.00000 0.00000 -0.98046 0.00000 0.00000 -0.98046 0.00000 0.00000 0.00000 1.96091 0.00000 0.00000 1.96091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65095 *10**21 V / m**2 V20 TOT/SRF= 2.29579 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32548 0.00000 0.00000 -1.32548 0.00000 0.00000 0.00000 -1.32548 0.00000 0.00000 -1.32548 0.00000 0.00000 0.00000 2.65095 0.00000 0.00000 2.65095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81468 *10**21 V / m**2 V20 TOT/SRF= -0.70554 -0.04025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40734 0.00000 0.00000 0.40734 0.00000 0.00000 0.00000 0.40734 0.00000 0.00000 0.40734 0.00000 0.00000 0.00000 -0.81468 0.00000 0.00000 -0.81468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.912 0.000 0.000 -349.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928110E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928110E-02 :DEN : DENSITY INTEGRALS = -6541.708766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74694 -0.08463 -0.66231 v5,v5c,v5x -0.74694 -0.08463 -0.66231 :VZERY:v0,v0c,v0x -1.76213 -0.99553 -0.76660 v5,v5c,v5x -1.76213 -0.99553 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252667 -3.4252667 -3.4187745 -3.4187745 -3.4187720 :EIG00006: -3.4173346 -2.4779815 -2.0548817 -2.0548817 -2.0547617 :EIG00011: -2.0547617 -2.0547039 -2.0538385 -2.0534225 -2.0533851 :EIG00016: -2.0525790 -2.0523193 -1.0822735 -1.0822735 -1.0811011 :EIG00021: -0.3962424 -0.2535832 0.0990841 0.2382401 0.2509259 :EIG00026: 0.2509259 0.3005889 0.3412333 0.3412333 0.4097725 :EIG00031: 0.4166663 0.4627535 0.4817238 0.4817238 0.5102068 :EIG00036: 0.6165192 0.6657799 0.6657799 0.7163553 0.7707185 :EIG00041: 0.8426933 0.8547414 0.8592656 0.8879158 0.8879158 :EIG00046: 0.9090133 1.1134037 1.1964450 1.1964450 1.2130468 :EIG00051: 1.2539306 1.2539306 1.4579297 1.4732227 1.4738910 :EIG00056: 1.4738910 1.4877093 1.5586879 1.6444504 1.6870951 :EIG00061: 1.8240767 1.8338850 1.8985988 1.8985988 1.9211513 :EIG00066: 1.9211513 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250926 0.282404 2.00000000 :BAN00027: 27 0.263046 0.309221 2.00000000 :BAN00028: 28 0.294252 0.341233 2.00000000 :BAN00029: 29 0.314074 0.374136 2.00000000 :BAN00030: 30 0.349098 0.414278 2.00000000 :BAN00031: 31 0.353470 0.462877 2.00000000 :BAN00032: 32 0.396180 0.470923 2.00000000 :BAN00033: 33 0.402882 0.485048 1.96472604 :BAN00034: 34 0.427645 0.515594 1.74943046 :BAN00035: 35 0.441692 0.567777 0.27596657 :BAN00036: 36 0.465415 0.632017 0.00987693 :BAN00037: 37 0.529033 0.673343 0.00000000 :BAN00038: 38 0.533957 0.737261 0.00000000 :BAN00039: 39 0.675722 0.800662 0.00000000 :BAN00040: 40 0.728173 0.839367 0.00000000 :BAN00041: 41 0.789297 0.889586 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56673 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2228 0.0310 2.1343 4.3332 0.0000 1.2468 1.2952 1.1687 2.5121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2524 6.1444 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.982504 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5001 0.2532 0.0645 0.3722 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.639251 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279478 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2855 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771268 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725293160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318262082 Ry :2S 001: 2S -59.244600229 Ry :2PP001: 2P* -50.946594164 Ry :2P 001: 2P -50.029190196 Ry :3S 001: 3S -5.914001916 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.430 0.000 0.000 264.430 :1S 002: 1S -860.157014298 Ry :2S 002: 2S -108.289697021 Ry :2PP002: 2P* -96.646207885 Ry :2P 002: 2P -93.958929303 Ry :3S 002: 3S -13.047759206 Ry :3PP002: 3P* -9.136768512 Ry :3P 002: 3P -8.767755892 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255655961 Ry :2S 003: 2S -29.454112056 Ry :2PP003: 2P* -23.783354411 Ry :2P 003: 2P -23.512285005 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009382 0.000000 14883.068342 14889.077723 :RTO002: 2 39.352564 0.000000 34991.532281 35030.884845 :RTO003: 3 61.080531 0.000000 6037.130401 6098.210932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0757910 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1302759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816375 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900644 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002636 :DIS : CHARGE DISTANCE ( 0.0009008 for atom 1 spin 1) 0.0004409 :BIG check (qbig,qrms,qtot) 0.300D-03 0.413D-03 0.441D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01687 DISTAN 0.0001360 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003355 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.9847 Expected 0.2120 Next 0.1748 All 0.9769 :INFO : Bounds 0.512D-01 0.200D+00 0.572D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.334 RED 0.985 PRED 0.212 NEXT 0.175 :INFO : DMIXM and Projections 0.512D-01 0.175D+00 :DIRP : |BROYD|= 0.845D-03 |PRATT|= 0.147D-03 ANGLE= 121.2 DEGREES :DIRB : |BROYD|= 0.318D-02 |PRATT|= 0.798D-03 ANGLE= 132.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901164 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994033 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.482 0.000 0.000 -85.482 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.482 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45088E+00 :EFG001: EFG = 1.96002 *10**21 V / m**2 V20 TOT/SRF= 1.69742 -0.02521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98001 0.00000 0.00000 -0.98001 0.00000 0.00000 0.00000 -0.98001 0.00000 0.00000 -0.98001 0.00000 0.00000 0.00000 1.96002 0.00000 0.00000 1.96002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.65897 *10**21 V / m**2 V20 TOT/SRF= 2.30273 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32948 0.00000 0.00000 -1.32948 0.00000 0.00000 0.00000 -1.32948 0.00000 0.00000 -1.32948 0.00000 0.00000 0.00000 2.65897 0.00000 0.00000 2.65897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81380 *10**21 V / m**2 V20 TOT/SRF= -0.70477 -0.04019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40690 0.00000 0.00000 0.40690 0.00000 0.00000 0.00000 0.40690 0.00000 0.00000 0.40690 0.00000 0.00000 0.00000 -0.81380 0.00000 0.00000 -0.81380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.320 0.000 0.000 -351.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926256E-02 :DEN : DENSITY INTEGRALS = -6541.709516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08457 -0.08457 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74688 -0.08457 -0.66231 v5,v5c,v5x -0.74688 -0.08457 -0.66231 :VZERY:v0,v0c,v0x -1.76209 -0.99548 -0.76660 v5,v5c,v5x -1.76209 -0.99548 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253115 -3.4253115 -3.4188193 -3.4188193 -3.4188073 :EIG00006: -3.4173699 -2.4779375 -2.0548623 -2.0548623 -2.0547423 :EIG00011: -2.0547423 -2.0546854 -2.0538201 -2.0533996 -2.0533622 :EIG00016: -2.0525561 -2.0522964 -1.0822281 -1.0822281 -1.0810645 :EIG00021: -0.3962654 -0.2536036 0.0990667 0.2381971 0.2508911 :EIG00026: 0.2508911 0.3005338 0.3412001 0.3412001 0.4097499 :EIG00031: 0.4166360 0.4627043 0.4816874 0.4816874 0.5101573 :EIG00036: 0.6165481 0.6657712 0.6657712 0.7163448 0.7707013 :EIG00041: 0.8427339 0.8547122 0.8592903 0.8879345 0.8879345 :EIG00046: 0.9089864 1.1134082 1.1964245 1.1964245 1.2130393 :EIG00051: 1.2539145 1.2539145 1.4579139 1.4732080 1.4738784 :EIG00056: 1.4738784 1.4876950 1.5586646 1.6444414 1.6871191 :EIG00061: 1.8240596 1.8338654 1.8985916 1.8985916 1.9211396 :EIG00066: 1.9211396 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250891 0.282387 2.00000000 :BAN00027: 27 0.263007 0.309167 2.00000000 :BAN00028: 28 0.294226 0.341200 2.00000000 :BAN00029: 29 0.314038 0.374086 2.00000000 :BAN00030: 30 0.349050 0.414248 2.00000000 :BAN00031: 31 0.353422 0.462828 2.00000000 :BAN00032: 32 0.396144 0.470909 2.00000000 :BAN00033: 33 0.402840 0.485010 1.96478021 :BAN00034: 34 0.427613 0.515578 1.74943041 :BAN00035: 35 0.441649 0.567752 0.27594585 :BAN00036: 36 0.465395 0.632042 0.00984352 :BAN00037: 37 0.528997 0.673335 0.00000000 :BAN00038: 38 0.533920 0.737241 0.00000000 :BAN00039: 39 0.675709 0.800655 0.00000000 :BAN00040: 40 0.728195 0.839370 0.00000000 :BAN00041: 41 0.789305 0.889604 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56669 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2230 0.0310 2.1343 4.3332 0.0000 1.2468 1.2954 1.1687 2.5122 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2524 6.1446 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.984519 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5001 0.2531 0.0645 0.3722 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.640411 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2854 0.3349 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771011 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725965853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318289914 Ry :2S 001: 2S -59.244626871 Ry :2PP001: 2P* -50.946620720 Ry :2P 001: 2P -50.029216765 Ry :3S 001: 3S -5.914042188 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.188 0.000 0.000 265.188 :1S 002: 1S -860.156949411 Ry :2S 002: 2S -108.289645064 Ry :2PP002: 2P* -96.646153635 Ry :2P 002: 2P -93.958875358 Ry :3S 002: 3S -13.047735833 Ry :3PP002: 3P* -9.136745488 Ry :3P 002: 3P -8.767733430 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255591663 Ry :2S 003: 2S -29.454056909 Ry :2PP003: 2P* -23.783298281 Ry :2P 003: 2P -23.512228940 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009675 0.000000 14883.068676 14889.078352 :RTO002: 2 39.352206 0.000000 34991.530056 35030.882262 :RTO003: 3 61.080096 0.000000 6037.130256 6098.210352 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901164 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010720 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000479 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003996 :DIS : CHARGE DISTANCE ( 0.0010720 for atom 1 spin 1) 0.0005279 :BIG check (qbig,qrms,qtot) 0.357D-03 0.496D-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 10.01629 DISTAN 0.0001628 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004083 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 1.2067 Expected 0.1748 Next 0.1308 All 1.2161 :INFO : Bounds 0.421D-01 0.200D+00 0.764D+00 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 1.207 PRED 0.175 NEXT 0.131 :INFO : DMIXM and Projections 0.421D-01 0.131D+00 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.145D-03 ANGLE= 99.6 DEGREES :DIRB : |BROYD|= 0.500D-03 |PRATT|= 0.798D-03 ANGLE= 115.6 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901324 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.132 0.000 0.000 -86.132 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.132 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.95943 *10**21 V / m**2 V20 TOT/SRF= 1.69692 -0.02521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97972 0.00000 0.00000 -0.97972 0.00000 0.00000 0.00000 -0.97972 0.00000 0.00000 -0.97972 0.00000 0.00000 0.00000 1.95943 0.00000 0.00000 1.95943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66075 *10**21 V / m**2 V20 TOT/SRF= 2.30428 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33038 0.00000 0.00000 -1.33038 0.00000 0.00000 0.00000 -1.33038 0.00000 0.00000 -1.33038 0.00000 0.00000 0.00000 2.66075 0.00000 0.00000 2.66075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81356 *10**21 V / m**2 V20 TOT/SRF= -0.70456 -0.04017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40678 0.00000 0.00000 0.40678 0.00000 0.00000 0.00000 0.40678 0.00000 0.00000 0.40678 0.00000 0.00000 0.00000 -0.81356 0.00000 0.00000 -0.81356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.441 0.000 0.000 -351.441 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333443E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333443E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925263E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925263E-02 :DEN : DENSITY INTEGRALS = -6541.708948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08456 -0.08456 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74687 -0.08456 -0.66231 v5,v5c,v5x -0.74687 -0.08456 -0.66231 :VZERY:v0,v0c,v0x -1.76207 -0.99547 -0.76660 v5,v5c,v5x -1.76207 -0.99547 -0.76660 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253208 -3.4253208 -3.4188285 -3.4188285 -3.4188119 :EIG00006: -3.4173744 -2.4779340 -2.0548676 -2.0548676 -2.0547475 :EIG00011: -2.0547475 -2.0546910 -2.0538257 -2.0534040 -2.0533666 :EIG00016: -2.0525605 -2.0523008 -1.0822242 -1.0822242 -1.0810623 :EIG00021: -0.3962742 -0.2536121 0.0990589 0.2381870 0.2508829 :EIG00026: 0.2508829 0.3005224 0.3411915 0.3411915 0.4097438 :EIG00031: 0.4166296 0.4626941 0.4816795 0.4816795 0.5101468 :EIG00036: 0.6165470 0.6657655 0.6657655 0.7163383 0.7706930 :EIG00041: 0.8427364 0.8547038 0.8592895 0.8879339 0.8879339 :EIG00046: 0.9089788 1.1134047 1.1964163 1.1964163 1.2130318 :EIG00051: 1.2539074 1.2539074 1.4579069 1.4732007 1.4738715 :EIG00056: 1.4738715 1.4876882 1.5586564 1.6444350 1.6871167 :EIG00061: 1.8240525 1.8338585 1.8985858 1.8985858 1.9211334 :EIG00066: 1.9211334 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250883 0.282379 2.00000000 :BAN00027: 27 0.262997 0.309156 2.00000000 :BAN00028: 28 0.294218 0.341191 2.00000000 :BAN00029: 29 0.314029 0.374076 2.00000000 :BAN00030: 30 0.349041 0.414241 2.00000000 :BAN00031: 31 0.353413 0.462818 2.00000000 :BAN00032: 32 0.396136 0.470902 2.00000000 :BAN00033: 33 0.402832 0.485002 1.96478433 :BAN00034: 34 0.427606 0.515571 1.74942760 :BAN00035: 35 0.441641 0.567744 0.27594263 :BAN00036: 36 0.465386 0.632041 0.00984543 :BAN00037: 37 0.528989 0.673329 0.00000000 :BAN00038: 38 0.533912 0.737233 0.00000000 :BAN00039: 39 0.675701 0.800650 0.00000000 :BAN00040: 40 0.728194 0.839365 0.00000000 :BAN00041: 41 0.789301 0.889603 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56669 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131488 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2231 0.0310 2.1343 4.3332 0.0000 1.2468 1.2954 1.1687 2.5122 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2524 6.1446 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.985896 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5001 0.2531 0.0645 0.3722 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.640300 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2854 0.3349 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770952 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726370782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318289234 Ry :2S 001: 2S -59.244629251 Ry :2PP001: 2P* -50.946622669 Ry :2P 001: 2P -50.029218753 Ry :3S 001: 3S -5.914049674 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.259 0.000 0.000 265.259 :1S 002: 1S -860.156951261 Ry :2S 002: 2S -108.289648351 Ry :2PP002: 2P* -96.646156712 Ry :2P 002: 2P -93.958878464 Ry :3S 002: 3S -13.047740570 Ry :3PP002: 3P* -9.136750251 Ry :3P 002: 3P -8.767738220 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255588205 Ry :2S 003: 2S -29.454054028 Ry :2PP003: 2P* -23.783295376 Ry :2P 003: 2P -23.512226037 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009711 0.000000 14883.068988 14889.078699 :RTO002: 2 39.352208 0.000000 34991.529426 35030.881634 :RTO003: 3 61.080064 0.000000 6037.130291 6098.210355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900582 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901324 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004288 :DIS : CHARGE DISTANCE ( 0.0010765 for atom 1 spin 1) 0.0005410 :BIG check (qbig,qrms,qtot) 0.359D-03 0.501D-03 0.541D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01602 DISTAN 0.0001658 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004136 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0159 Expected 0.1308 Next 0.1178 All 1.0133 :INFO : Bounds 0.416D-01 0.200D+00 0.849D+00 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 4.341 RED 1.016 PRED 0.131 NEXT 0.118 :INFO : DMIXM and Projections 0.416D-01 0.118D+00 :DIRP : |BROYD|= 0.570D-03 |PRATT|= 0.146D-03 ANGLE= 94.4 DEGREES :DIRB : |BROYD|= 0.952D-03 |PRATT|= 0.798D-03 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.182 0.000 0.000 -86.182 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.182 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.182000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.95824 *10**21 V / m**2 V20 TOT/SRF= 1.69589 -0.02520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97912 0.00000 0.00000 -0.97912 0.00000 0.00000 0.00000 -0.97912 0.00000 0.00000 -0.97912 0.00000 0.00000 0.00000 1.95824 0.00000 0.00000 1.95824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19977E+00 :EFG002: EFG = 2.66346 *10**21 V / m**2 V20 TOT/SRF= 2.30662 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33173 0.00000 0.00000 -1.33173 0.00000 0.00000 0.00000 -1.33173 0.00000 0.00000 -1.33173 0.00000 0.00000 0.00000 2.66346 0.00000 0.00000 2.66346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81311 *10**21 V / m**2 V20 TOT/SRF= -0.70418 -0.04015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40656 0.00000 0.00000 0.40656 0.00000 0.00000 0.00000 0.40656 0.00000 0.00000 0.40656 0.00000 0.00000 0.00000 -0.81311 0.00000 0.00000 -0.81311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.483 0.000 0.000 -351.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146659E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333748E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923225E-02 :DEN : DENSITY INTEGRALS = -6541.707463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08454 -0.08454 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74686 -0.08454 -0.66232 v5,v5c,v5x -0.74686 -0.08454 -0.66232 :VZERY:v0,v0c,v0x -1.76204 -0.99544 -0.76660 v5,v5c,v5x -1.76204 -0.99544 -0.76660 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253362 -3.4253362 -3.4188439 -3.4188439 -3.4188178 :EIG00006: -3.4173804 -2.4779339 -2.0548823 -2.0548823 -2.0547623 :EIG00011: -2.0547623 -2.0547065 -2.0538411 -2.0534175 -2.0533801 :EIG00016: -2.0525740 -2.0523143 -1.0822233 -1.0822233 -1.0810639 :EIG00021: -0.3962907 -0.2536284 0.0990434 0.2381704 0.2508690 :EIG00026: 0.2508690 0.3005043 0.3411767 0.3411767 0.4097323 :EIG00031: 0.4166187 0.4626777 0.4816667 0.4816667 0.5101295 :EIG00036: 0.6165391 0.6657531 0.6657531 0.7163248 0.7706763 :EIG00041: 0.8427351 0.8546885 0.8592831 0.8879287 0.8879287 :EIG00046: 0.9089653 1.1133951 1.1964006 1.1964006 1.2130152 :EIG00051: 1.2538932 1.2538932 1.4578933 1.4731861 1.4738572 :EIG00056: 1.4738572 1.4876746 1.5586409 1.6444210 1.6871066 :EIG00061: 1.8240384 1.8338454 1.8985733 1.8985733 1.9211205 :EIG00066: 1.9211205 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250869 0.282364 2.00000000 :BAN00027: 27 0.262980 0.309138 2.00000000 :BAN00028: 28 0.294203 0.341177 2.00000000 :BAN00029: 29 0.314013 0.374060 2.00000000 :BAN00030: 30 0.349025 0.414230 2.00000000 :BAN00031: 31 0.353399 0.462801 2.00000000 :BAN00032: 32 0.396122 0.470887 2.00000000 :BAN00033: 33 0.402819 0.484989 1.96478537 :BAN00034: 34 0.427594 0.515558 1.74942159 :BAN00035: 35 0.441630 0.567730 0.27593922 :BAN00036: 36 0.465371 0.632034 0.00985381 :BAN00037: 37 0.528975 0.673317 0.00000000 :BAN00038: 38 0.533898 0.737217 0.00000000 :BAN00039: 39 0.675686 0.800640 0.00000000 :BAN00040: 40 0.728186 0.839354 0.00000000 :BAN00041: 41 0.789290 0.889597 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56667 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131488 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2230 0.0310 2.1343 4.3332 0.0000 1.2468 1.2954 1.1687 2.5121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2524 6.1446 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.988800 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5001 0.2531 0.0645 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.639892 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2854 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727220269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318284568 Ry :2S 001: 2S -59.244631970 Ry :2PP001: 2P* -50.946624399 Ry :2P 001: 2P -50.029220571 Ry :3S 001: 3S -5.914061626 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.297 0.000 0.000 265.297 :1S 002: 1S -860.156965453 Ry :2S 002: 2S -108.289663808 Ry :2PP002: 2P* -96.646172053 Ry :2P 002: 2P -93.958893820 Ry :3S 002: 3S -13.047754734 Ry :3PP002: 3P* -9.136764422 Ry :3P 002: 3P -8.767752363 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255592237 Ry :2S 003: 2S -29.454057681 Ry :2PP003: 2P* -23.783299161 Ry :2P 003: 2P -23.512229815 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009744 0.000000 14883.069689 14889.079433 :RTO002: 2 39.352252 0.000000 34991.528310 35030.880563 :RTO003: 3 61.080068 0.000000 6037.130403 6098.210470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900682 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010646 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000812 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004765 :DIS : CHARGE DISTANCE ( 0.0010646 for atom 1 spin 1) 0.0005536 :BIG check (qbig,qrms,qtot) 0.355D-03 0.501D-03 0.554D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01548 DISTAN 0.0001705 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004134 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 1.0138 Expected 0.1178 Next 0.1127 All 1.0004 :INFO : Bounds 0.415D-01 0.200D+00 0.887D+00 0.415D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 1.014 PRED 0.118 NEXT 0.113 :INFO : DMIXM and Projections 0.415D-01 0.113D+00 :DIRP : |BROYD|= 0.666D-04 |PRATT|= 0.150D-03 ANGLE= 72.3 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.798D-03 ANGLE= 54.6 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.186 0.000 0.000 -86.186 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.186 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.186000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.95772 *10**21 V / m**2 V20 TOT/SRF= 1.69544 -0.02521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97886 0.00000 0.00000 -0.97886 0.00000 0.00000 0.00000 -0.97886 0.00000 0.00000 -0.97886 0.00000 0.00000 0.00000 1.95772 0.00000 0.00000 1.95772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19977E+00 :EFG002: EFG = 2.66339 *10**21 V / m**2 V20 TOT/SRF= 2.30656 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33169 0.00000 0.00000 -1.33169 0.00000 0.00000 0.00000 -1.33169 0.00000 0.00000 -1.33169 0.00000 0.00000 0.00000 2.66339 0.00000 0.00000 2.66339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81313 *10**21 V / m**2 V20 TOT/SRF= -0.70419 -0.04015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40657 0.00000 0.00000 0.40657 0.00000 0.00000 0.00000 0.40657 0.00000 0.00000 0.40657 0.00000 0.00000 0.00000 -0.81313 0.00000 0.00000 -0.81313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.545 0.000 0.000 -351.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146749E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333760E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333760E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923409E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923409E-02 :DEN : DENSITY INTEGRALS = -6541.707631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08454 -0.08454 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74686 -0.08454 -0.66232 v5,v5c,v5x -0.74686 -0.08454 -0.66232 :VZERY:v0,v0c,v0x -1.76204 -0.99544 -0.76660 v5,v5c,v5x -1.76204 -0.99544 -0.76660 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253340 -3.4253340 -3.4188417 -3.4188417 -3.4188142 :EIG00006: -3.4173768 -2.4779289 -2.0548842 -2.0548842 -2.0547642 :EIG00011: -2.0547642 -2.0547084 -2.0538430 -2.0534194 -2.0533820 :EIG00016: -2.0525758 -2.0523162 -1.0822186 -1.0822186 -1.0810591 :EIG00021: -0.3962904 -0.2536282 0.0990444 0.2381711 0.2508706 :EIG00026: 0.2508706 0.3005053 0.3411778 0.3411778 0.4097351 :EIG00031: 0.4166215 0.4626791 0.4816687 0.4816687 0.5101311 :EIG00036: 0.6165428 0.6657552 0.6657552 0.7163265 0.7706771 :EIG00041: 0.8427392 0.8546900 0.8592869 0.8879323 0.8879323 :EIG00046: 0.9089669 1.1133980 1.1964015 1.1964015 1.2130169 :EIG00051: 1.2538945 1.2538945 1.4578948 1.4731874 1.4738595 :EIG00056: 1.4738595 1.4876761 1.5586425 1.6444230 1.6871105 :EIG00061: 1.8240406 1.8338475 1.8985752 1.8985752 1.9211231 :EIG00066: 1.9211231 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250871 0.282365 2.00000000 :BAN00027: 27 0.262981 0.309139 2.00000000 :BAN00028: 28 0.294204 0.341178 2.00000000 :BAN00029: 29 0.314014 0.374062 2.00000000 :BAN00030: 30 0.349027 0.414233 2.00000000 :BAN00031: 31 0.353401 0.462803 2.00000000 :BAN00032: 32 0.396124 0.470889 2.00000000 :BAN00033: 33 0.402821 0.484991 1.96478552 :BAN00034: 34 0.427596 0.515560 1.74941937 :BAN00035: 35 0.441632 0.567732 0.27593763 :BAN00036: 36 0.465372 0.632037 0.00985748 :BAN00037: 37 0.528977 0.673319 0.00000000 :BAN00038: 38 0.533900 0.737218 0.00000000 :BAN00039: 39 0.675687 0.800642 0.00000000 :BAN00040: 40 0.728190 0.839357 0.00000000 :BAN00041: 41 0.789293 0.889601 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2230 0.0310 2.1343 4.3333 0.0000 1.2468 1.2954 1.1687 2.5121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2524 6.1446 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.989249 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5001 0.2531 0.0645 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.639826 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2854 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770862 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727149780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318278955 Ry :2S 001: 2S -59.244626763 Ry :2PP001: 2P* -50.946619099 Ry :2P 001: 2P -50.029215281 Ry :3S 001: 3S -5.914058809 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.329 0.000 0.000 265.329 :1S 002: 1S -860.156968612 Ry :2S 002: 2S -108.289666484 Ry :2PP002: 2P* -96.646174800 Ry :2P 002: 2P -93.958896558 Ry :3S 002: 3S -13.047756773 Ry :3PP002: 3P* -9.136766444 Ry :3P 002: 3P -8.767754370 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255584959 Ry :2S 003: 2S -29.454050952 Ry :2PP003: 2P* -23.783292354 Ry :2P 003: 2P -23.512223013 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009752 0.000000 14883.069508 14889.079260 :RTO002: 2 39.352309 0.000000 34991.528478 35030.880787 :RTO003: 3 61.080027 0.000000 6037.130381 6098.210407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000694 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004779 :DIS : CHARGE DISTANCE ( 0.0010572 for atom 1 spin 1) 0.0005462 :BIG check (qbig,qrms,qtot) 0.352D-03 0.497D-03 0.546D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01554 DISTAN 0.0001696 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004106 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 0.9942 Expected 0.1127 Next 0.0966 All 0.9933 :INFO : Bounds 0.418D-01 0.200D+00 0.104D+01 0.418D-01 :DIRM : MEMORY 8/8 RESCALE 4.337 RED 0.994 PRED 0.113 NEXT 0.097 :INFO : DMIXM and Projections 0.418D-01 0.966D-01 :DIRP : |BROYD|= 0.284D-03 |PRATT|= 0.150D-03 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.844D-03 |PRATT|= 0.798D-03 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994090 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.216 0.000 0.000 -86.216 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.216 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.216000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45084E+00 :EFG001: EFG = 1.95397 *10**21 V / m**2 V20 TOT/SRF= 1.69219 -0.02525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97699 0.00000 0.00000 -0.97699 0.00000 0.00000 0.00000 -0.97699 0.00000 0.00000 -0.97699 0.00000 0.00000 0.00000 1.95397 0.00000 0.00000 1.95397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19977E+00 :EFG002: EFG = 2.66345 *10**21 V / m**2 V20 TOT/SRF= 2.30661 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33172 0.00000 0.00000 -1.33172 0.00000 0.00000 0.00000 -1.33172 0.00000 0.00000 -1.33172 0.00000 0.00000 0.00000 2.66345 0.00000 0.00000 2.66345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81310 *10**21 V / m**2 V20 TOT/SRF= -0.70417 -0.04016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40655 0.00000 0.00000 0.40655 0.00000 0.00000 0.00000 0.40655 0.00000 0.00000 0.40655 0.00000 0.00000 0.00000 -0.81310 0.00000 0.00000 -0.81310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.877 0.000 0.000 -351.877 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924027E-02 :DEN : DENSITY INTEGRALS = -6541.708368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74685 -0.08453 -0.66232 v5,v5c,v5x -0.74685 -0.08453 -0.66232 :VZERY:v0,v0c,v0x -1.76205 -0.99545 -0.76660 v5,v5c,v5x -1.76205 -0.99545 -0.76660 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253226 -3.4253226 -3.4188302 -3.4188302 -3.4187905 :EIG00006: -3.4173530 -2.4779017 -2.0548993 -2.0548993 -2.0547793 :EIG00011: -2.0547793 -2.0547235 -2.0538582 -2.0534339 -2.0533965 :EIG00016: -2.0525904 -2.0523307 -1.0821927 -1.0821927 -1.0810325 :EIG00021: -0.3962921 -0.2536309 0.0990472 0.2381727 0.2508787 :EIG00026: 0.2508787 0.3005090 0.3411823 0.3411823 0.4097507 :EIG00031: 0.4166381 0.4626852 0.4816800 0.4816800 0.5101387 :EIG00036: 0.6165608 0.6657655 0.6657655 0.7163338 0.7706781 :EIG00041: 0.8427608 0.8546962 0.8593067 0.8879511 0.8879511 :EIG00046: 0.9089746 1.1134125 1.1964034 1.1964034 1.2130226 :EIG00051: 1.2538988 1.2538988 1.4579005 1.4731919 1.4738695 :EIG00056: 1.4738695 1.4876818 1.5586494 1.6444314 1.6871303 :EIG00061: 1.8240510 1.8338570 1.8985830 1.8985830 1.9211354 :EIG00066: 1.9211354 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250879 0.282370 2.00000000 :BAN00027: 27 0.262983 0.309143 2.00000000 :BAN00028: 28 0.294209 0.341182 2.00000000 :BAN00029: 29 0.314019 0.374069 2.00000000 :BAN00030: 30 0.349033 0.414249 2.00000000 :BAN00031: 31 0.353410 0.462809 2.00000000 :BAN00032: 32 0.396133 0.470897 2.00000000 :BAN00033: 33 0.402831 0.485002 1.96478370 :BAN00034: 34 0.427610 0.515571 1.74940209 :BAN00035: 35 0.441647 0.567742 0.27592866 :BAN00036: 36 0.465375 0.632056 0.00988554 :BAN00037: 37 0.528989 0.673330 0.00000000 :BAN00038: 38 0.533911 0.737221 0.00000000 :BAN00039: 39 0.675691 0.800656 0.00000000 :BAN00040: 40 0.728207 0.839369 0.00000000 :BAN00041: 41 0.789305 0.889619 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56669 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2230 0.0310 2.1343 4.3333 0.0000 1.2468 1.2954 1.1687 2.5120 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3787 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2524 6.1446 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.993159 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5001 0.2531 0.0645 0.3722 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.639192 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279263 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0529 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2854 0.3349 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770879 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726882695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318240323 Ry :2S 001: 2S -59.244592903 Ry :2PP001: 2P* -50.946584373 Ry :2P 001: 2P -50.029180637 Ry :3S 001: 3S -5.914042130 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.505 0.000 0.000 265.505 :1S 002: 1S -860.156991124 Ry :2S 002: 2S -108.289686394 Ry :2PP002: 2P* -96.646195114 Ry :2P 002: 2P -93.958916817 Ry :3S 002: 3S -13.047772492 Ry :3PP002: 3P* -9.136782065 Ry :3P 002: 3P -8.767769892 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255546017 Ry :2S 003: 2S -29.454014927 Ry :2PP003: 2P* -23.783255932 Ry :2P 003: 2P -23.512186617 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009798 0.000000 14883.068578 14889.078376 :RTO002: 2 39.352665 0.000000 34991.529214 35030.881879 :RTO003: 3 61.079809 0.000000 6037.130284 6098.210093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792629 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009978 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000145 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004927 :DIS : CHARGE DISTANCE ( 0.0009978 for atom 1 spin 1) 0.0005035 :BIG check (qbig,qrms,qtot) 0.333D-03 0.473D-03 0.503D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01578 DISTAN 0.0001650 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003882 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9591 Expected 0.0966 Next 0.0985 All 0.9463 :INFO : Bounds 0.442D-01 0.200D+00 0.101D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 4.329 RED 0.959 PRED 0.097 NEXT 0.099 :INFO : DMIXM and Projections 0.442D-01 0.985D-01 :DIRP : |BROYD|= 0.502D-04 |PRATT|= 0.154D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.798D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994082 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.372 0.000 0.000 -86.372 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.372 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.95357 *10**21 V / m**2 V20 TOT/SRF= 1.69184 -0.02526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97678 0.00000 0.00000 -0.97678 0.00000 0.00000 0.00000 -0.97678 0.00000 0.00000 -0.97678 0.00000 0.00000 0.00000 1.95357 0.00000 0.00000 1.95357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19977E+00 :EFG002: EFG = 2.66336 *10**21 V / m**2 V20 TOT/SRF= 2.30654 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33168 0.00000 0.00000 -1.33168 0.00000 0.00000 0.00000 -1.33168 0.00000 0.00000 -1.33168 0.00000 0.00000 0.00000 2.66336 0.00000 0.00000 2.66336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81306 *10**21 V / m**2 V20 TOT/SRF= -0.70413 -0.04016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40653 0.00000 0.00000 0.40653 0.00000 0.00000 0.00000 0.40653 0.00000 0.00000 0.40653 0.00000 0.00000 0.00000 -0.81306 0.00000 0.00000 -0.81306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.862 0.000 0.000 -351.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147111E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147111E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334008E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924174E-02 :DEN : DENSITY INTEGRALS = -6541.708738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08454 -0.08454 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74685 -0.08454 -0.66232 v5,v5c,v5x -0.74685 -0.08454 -0.66232 :VZERY:v0,v0c,v0x -1.76206 -0.99546 -0.76660 v5,v5c,v5x -1.76206 -0.99546 -0.76660 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253198 -3.4253198 -3.4188273 -3.4188273 -3.4187861 :EIG00006: -3.4173486 -2.4779040 -2.0548961 -2.0548961 -2.0547761 :EIG00011: -2.0547761 -2.0547203 -2.0538550 -2.0534306 -2.0533932 :EIG00016: -2.0525871 -2.0523274 -1.0821950 -1.0821950 -1.0810343 :EIG00021: -0.3962906 -0.2536293 0.0990481 0.2381744 0.2508813 :EIG00026: 0.2508813 0.3005113 0.3411846 0.3411846 0.4097534 :EIG00031: 0.4166414 0.4626876 0.4816827 0.4816827 0.5101413 :EIG00036: 0.6165601 0.6657674 0.6657674 0.7163347 0.7706794 :EIG00041: 0.8427590 0.8546978 0.8593058 0.8879501 0.8879501 :EIG00046: 0.9089766 1.1134130 1.1964046 1.1964046 1.2130234 :EIG00051: 1.2538996 1.2538996 1.4579013 1.4731933 1.4738706 :EIG00056: 1.4738706 1.4876824 1.5586510 1.6444322 1.6871298 :EIG00061: 1.8240523 1.8338578 1.8985832 1.8985832 1.9211363 :EIG00066: 1.9211363 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250881 0.282371 2.00000000 :BAN00027: 27 0.262984 0.309146 2.00000000 :BAN00028: 28 0.294210 0.341185 2.00000000 :BAN00029: 29 0.314021 0.374072 2.00000000 :BAN00030: 30 0.349036 0.414253 2.00000000 :BAN00031: 31 0.353413 0.462811 2.00000000 :BAN00032: 32 0.396136 0.470898 2.00000000 :BAN00033: 33 0.402834 0.485005 1.96478182 :BAN00034: 34 0.427613 0.515573 1.74939888 :BAN00035: 35 0.441650 0.567744 0.27593038 :BAN00036: 36 0.465377 0.632055 0.00988893 :BAN00037: 37 0.528991 0.673332 0.00000000 :BAN00038: 38 0.533914 0.737222 0.00000000 :BAN00039: 39 0.675692 0.800657 0.00000000 :BAN00040: 40 0.728207 0.839369 0.00000000 :BAN00041: 41 0.789306 0.889618 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56669 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2230 0.0310 2.1343 4.3333 0.0000 1.2468 1.2955 1.1687 2.5120 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2524 6.1446 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.993705 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5001 0.2531 0.0645 0.3722 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.639083 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0529 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2854 0.3349 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770879 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726733740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318236626 Ry :2S 001: 2S -59.244589019 Ry :2PP001: 2P* -50.946580505 Ry :2P 001: 2P -50.029176768 Ry :3S 001: 3S -5.914038691 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.498 0.000 0.000 265.498 :1S 002: 1S -860.156985284 Ry :2S 002: 2S -108.289681207 Ry :2PP002: 2P* -96.646189800 Ry :2P 002: 2P -93.958911520 Ry :3S 002: 3S -13.047769112 Ry :3PP002: 3P* -9.136778704 Ry :3P 002: 3P -8.767766567 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255548709 Ry :2S 003: 2S -29.454017703 Ry :2PP003: 2P* -23.783258700 Ry :2P 003: 2P -23.512189385 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009794 0.000000 14883.068500 14889.078293 :RTO002: 2 39.352644 0.000000 34991.529207 35030.881851 :RTO003: 3 61.079835 0.000000 6037.130277 6098.210112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0755201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901184 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000149 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004836 :DIS : CHARGE DISTANCE ( 0.0009828 for atom 1 spin 1) 0.0004958 :BIG check (qbig,qrms,qtot) 0.328D-03 0.465D-03 0.496D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01582 DISTAN 0.0001631 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003820 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.9865 Expected 0.0985 Next 0.0721 All 0.9844 :INFO : Bounds 0.449D-01 0.200D+00 0.139D+01 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 4.319 RED 0.987 PRED 0.099 NEXT 0.072 :INFO : DMIXM and Projections 0.449D-01 0.721D-01 :DIRP : |BROYD|= 0.524D-03 |PRATT|= 0.154D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.798D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798925 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.364 0.000 0.000 -86.364 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.364 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.95082 *10**21 V / m**2 V20 TOT/SRF= 1.68946 -0.02525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97541 0.00000 0.00000 -0.97541 0.00000 0.00000 0.00000 -0.97541 0.00000 0.00000 -0.97541 0.00000 0.00000 0.00000 1.95082 0.00000 0.00000 1.95082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.66183 *10**21 V / m**2 V20 TOT/SRF= 2.30521 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33092 0.00000 0.00000 -1.33092 0.00000 0.00000 0.00000 -1.33092 0.00000 0.00000 -1.33092 0.00000 0.00000 0.00000 2.66183 0.00000 0.00000 2.66183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81252 *10**21 V / m**2 V20 TOT/SRF= -0.70366 -0.04020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40626 0.00000 0.00000 0.40626 0.00000 0.00000 0.00000 0.40626 0.00000 0.00000 0.40626 0.00000 0.00000 0.00000 -0.81252 0.00000 0.00000 -0.81252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.396 0.000 0.000 -351.396 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925647E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925647E-02 :DEN : DENSITY INTEGRALS = -6541.712814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74689 -0.08459 -0.66230 v5,v5c,v5x -0.74689 -0.08459 -0.66230 :VZERY:v0,v0c,v0x -1.76206 -0.99547 -0.76659 v5,v5c,v5x -1.76206 -0.99547 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252887 -3.4252887 -3.4187962 -3.4187962 -3.4187436 :EIG00006: -3.4173061 -2.4779527 -2.0548480 -2.0548480 -2.0547280 :EIG00011: -2.0547280 -2.0546723 -2.0538069 -2.0533820 -2.0533446 :EIG00016: -2.0525386 -2.0522789 -1.0822437 -1.0822437 -1.0810763 :EIG00021: -0.3962707 -0.2536067 0.0990574 0.2381959 0.2509112 :EIG00026: 0.2509112 0.3005407 0.3412122 0.3412122 0.4097789 :EIG00031: 0.4166736 0.4627156 0.4817113 0.4817113 0.5101711 :EIG00036: 0.6165375 0.6657847 0.6657847 0.7163408 0.7706958 :EIG00041: 0.8427200 0.8547151 0.8592805 0.8879242 0.8879242 :EIG00046: 0.9089975 1.1134090 1.1964179 1.1964179 1.2130292 :EIG00051: 1.2539074 1.2539074 1.4579076 1.4732074 1.4738782 :EIG00056: 1.4738782 1.4876861 1.5586667 1.6444369 1.6871084 :EIG00061: 1.8240618 1.8338613 1.8985806 1.8985806 1.9211393 :EIG00066: 1.9211393 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250911 0.282386 2.00000000 :BAN00027: 27 0.263005 0.309175 2.00000000 :BAN00028: 28 0.294231 0.341212 2.00000000 :BAN00029: 29 0.314045 0.374103 2.00000000 :BAN00030: 30 0.349065 0.414284 2.00000000 :BAN00031: 31 0.353444 0.462839 2.00000000 :BAN00032: 32 0.396163 0.470906 2.00000000 :BAN00033: 33 0.402865 0.485036 1.96475558 :BAN00034: 34 0.427642 0.515597 1.74936800 :BAN00035: 35 0.441686 0.567766 0.27595901 :BAN00036: 36 0.465395 0.632035 0.00991741 :BAN00037: 37 0.529019 0.673348 0.00000000 :BAN00038: 38 0.533942 0.737237 0.00000000 :BAN00039: 39 0.675705 0.800658 0.00000000 :BAN00040: 40 0.728186 0.839363 0.00000000 :BAN00041: 41 0.789299 0.889596 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2228 0.0310 2.1343 4.3333 0.0000 1.2467 1.2955 1.1687 2.5119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3786 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2524 6.1444 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.998311 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0539 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5001 0.2531 0.0645 0.3722 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.637982 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279404 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2855 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770889 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725020300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318213643 Ry :2S 001: 2S -59.244560249 Ry :2PP001: 2P* -50.946552560 Ry :2P 001: 2P -50.029148750 Ry :3S 001: 3S -5.914003539 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.264 0.000 0.000 265.264 :1S 002: 1S -860.156902239 Ry :2S 002: 2S -108.289607402 Ry :2PP002: 2P* -96.646114283 Ry :2P 002: 2P -93.958836231 Ry :3S 002: 3S -13.047718712 Ry :3PP002: 3P* -9.136728587 Ry :3P 002: 3P -8.767716916 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255609527 Ry :2S 003: 2S -29.454077910 Ry :2PP003: 2P* -23.783319036 Ry :2P 003: 2P -23.512249707 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009695 0.000000 14883.068137 14889.077832 :RTO002: 2 39.352169 0.000000 34991.528692 35030.880861 :RTO003: 3 61.080317 0.000000 6037.130255 6098.210573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1303186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901168 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798925 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003539 :DIS : CHARGE DISTANCE ( 0.0008117 for atom 1 spin 1) 0.0004141 :BIG check (qbig,qrms,qtot) 0.271D-03 0.380D-03 0.414D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01614 DISTAN 0.0001414 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003132 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.8436 Expected 0.0721 Next 0.2928 All 0.8220 :INFO : Bounds 0.546D-01 0.200D+00 0.342D+00 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.753 RED 0.844 PRED 0.072 NEXT 0.293 :INFO : DMIXM and Projections 0.546D-01 0.293D+00 :DIRP : |BROYD|= 0.273D-02 |PRATT|= 0.179D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.113D-01 |PRATT|= 0.801D-03 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.132 0.000 0.000 -86.132 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.132 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.94132 *10**21 V / m**2 V20 TOT/SRF= 1.68123 -0.02514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97066 0.00000 0.00000 -0.97066 0.00000 0.00000 0.00000 -0.97066 0.00000 0.00000 -0.97066 0.00000 0.00000 0.00000 1.94132 0.00000 0.00000 1.94132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.64715 *10**21 V / m**2 V20 TOT/SRF= 2.29250 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32358 0.00000 0.00000 -1.32358 0.00000 0.00000 0.00000 -1.32358 0.00000 0.00000 -1.32358 0.00000 0.00000 0.00000 2.64715 0.00000 0.00000 2.64715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81225 *10**21 V / m**2 V20 TOT/SRF= -0.70343 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40613 0.00000 0.00000 0.40613 0.00000 0.00000 0.00000 0.40613 0.00000 0.00000 0.40613 0.00000 0.00000 0.00000 -0.81225 0.00000 0.00000 -0.81225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.974 0.000 0.000 -348.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932031E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932031E-02 :DEN : DENSITY INTEGRALS = -6541.722881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74704 -0.08478 -0.66226 v5,v5c,v5x -0.74704 -0.08478 -0.66226 :VZERY:v0,v0c,v0x -1.76213 -0.99556 -0.76657 v5,v5c,v5x -1.76213 -0.99556 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251459 -3.4251459 -3.4186532 -3.4186532 -3.4185691 :EIG00006: -3.4171315 -2.4781008 -2.0547644 -2.0547644 -2.0546443 :EIG00011: -2.0546443 -2.0545878 -2.0537222 -2.0533011 -2.0532637 :EIG00016: -2.0524578 -2.0521981 -1.0823948 -1.0823948 -1.0811994 :EIG00021: -0.3961963 -0.2535297 0.0991034 0.2383014 0.2510351 :EIG00026: 0.2510351 0.3006835 0.3413249 0.3413249 0.4098851 :EIG00031: 0.4168069 0.4628499 0.4818375 0.4818375 0.5103123 :EIG00036: 0.6164611 0.6658483 0.6658483 0.7163733 0.7707575 :EIG00041: 0.8425939 0.8547973 0.8592060 0.8878540 0.8878540 :EIG00046: 0.9090878 1.1134059 1.1964762 1.1964762 1.2130567 :EIG00051: 1.2539484 1.2539484 1.4579462 1.4732625 1.4739201 :EIG00056: 1.4739201 1.4877152 1.5587391 1.6444644 1.6870435 :EIG00061: 1.8241132 1.8339006 1.8985881 1.8985881 1.9211708 :EIG00066: 1.9211708 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251035 0.282446 2.00000000 :BAN00027: 27 0.263102 0.309318 2.00000000 :BAN00028: 28 0.294315 0.341325 2.00000000 :BAN00029: 29 0.314154 0.374249 2.00000000 :BAN00030: 30 0.349201 0.414416 2.00000000 :BAN00031: 31 0.353586 0.462974 2.00000000 :BAN00032: 32 0.396284 0.470950 2.00000000 :BAN00033: 33 0.403002 0.485168 1.96462172 :BAN00034: 34 0.427767 0.515686 1.74927015 :BAN00035: 35 0.441844 0.567860 0.27605000 :BAN00036: 36 0.465470 0.631972 0.01005813 :BAN00037: 37 0.529145 0.673409 0.00000000 :BAN00038: 38 0.534068 0.737299 0.00000000 :BAN00039: 39 0.675757 0.800680 0.00000000 :BAN00040: 40 0.728123 0.839353 0.00000000 :BAN00041: 41 0.789284 0.889536 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97401 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2465 1.2954 1.1687 2.5113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1435 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.012231 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691274 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5003 0.2532 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.633247 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2858 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.771199 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719648858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9354053978 = 26.2677594584 sum_i Sigma_oo(i)*n(i)/2= 82.5085155059 *n/2= 82.5202805149 :EORB -0.67396427035 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318088377 Ry :2S 001: 2S -59.244423596 Ry :2PP001: 2P* -50.946417604 Ry :2P 001: 2P -50.029013643 Ry :3S 001: 3S -5.913849825 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.011 0.000 0.000 264.011 :1S 002: 1S -860.156794186 Ry :2S 002: 2S -108.289504726 Ry :2PP002: 2P* -96.646010470 Ry :2P 002: 2P -93.958732570 Ry :3S 002: 3S -13.047634775 Ry :3PP002: 3P* -9.136644838 Ry :3P 002: 3P -8.767633536 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255795217 Ry :2S 003: 2S -29.454256225 Ry :2PP003: 2P* -23.783498211 Ry :2P 003: 2P -23.512428812 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009145 0.000000 14883.066134 14889.075279 :RTO002: 2 39.351680 0.000000 34991.530580 35030.882260 :RTO003: 3 61.081820 0.000000 6037.130259 6098.212079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902414 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798917 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001758 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001368 :DIS : CHARGE DISTANCE ( 0.0001758 for atom 2 spin 1) 0.0001584 :BIG check (qbig,qrms,qtot) 0.586D-04 0.113D-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 10.01784 DISTAN 0.0000873 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000763 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.4695 Expected 0.2928 Next 0.9556 All 0.2699 :INFO : Bounds 0.109D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.341 RED 0.469 PRED 0.293 NEXT 0.956 :INFO : DMIXM and Projections 0.105D+00 0.956D+00 :DIRP : |BROYD|= 0.247D-03 |PRATT|= 0.193D-03 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.578D-03 |PRATT|= 0.412D-03 ANGLE= 9.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901469 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.993820 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.963 0.000 0.000 -84.963 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.963 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.963000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.94318 *10**21 V / m**2 V20 TOT/SRF= 1.68285 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97159 0.00000 0.00000 -0.97159 0.00000 0.00000 0.00000 -0.97159 0.00000 0.00000 -0.97159 0.00000 0.00000 0.00000 1.94318 0.00000 0.00000 1.94318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.64416 *10**21 V / m**2 V20 TOT/SRF= 2.28991 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32208 0.00000 0.00000 -1.32208 0.00000 0.00000 0.00000 -1.32208 0.00000 0.00000 -1.32208 0.00000 0.00000 0.00000 2.64416 0.00000 0.00000 2.64416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.81275 *10**21 V / m**2 V20 TOT/SRF= -0.70386 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40637 0.00000 0.00000 0.40637 0.00000 0.00000 0.00000 0.40637 0.00000 0.00000 0.40637 0.00000 0.00000 0.00000 -0.81275 0.00000 0.00000 -0.81275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.149 0.000 0.000 -349.149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152935E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931843E-02 :DEN : DENSITY INTEGRALS = -6541.722184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74703 -0.08477 -0.66226 v5,v5c,v5x -0.74703 -0.08477 -0.66226 :VZERY:v0,v0c,v0x -1.76212 -0.99555 -0.76657 v5,v5c,v5x -1.76212 -0.99555 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251455 -3.4251455 -3.4186528 -3.4186528 -3.4185715 :EIG00006: -3.4171339 -2.4780975 -2.0547700 -2.0547700 -2.0546499 :EIG00011: -2.0546499 -2.0545931 -2.0537276 -2.0533080 -2.0532706 :EIG00016: -2.0524645 -2.0522048 -1.0823924 -1.0823924 -1.0811970 :EIG00021: -0.3961997 -0.2535333 0.0991024 0.2383003 0.2510319 :EIG00026: 0.2510319 0.3006848 0.3413215 0.3413215 0.4098822 :EIG00031: 0.4168032 0.4628502 0.4818349 0.4818349 0.5103138 :EIG00036: 0.6164561 0.6658449 0.6658449 0.7163679 0.7707558 :EIG00041: 0.8425931 0.8547930 0.8592049 0.8878530 0.8878530 :EIG00046: 0.9090830 1.1134013 1.1964739 1.1964739 1.2130546 :EIG00051: 1.2539448 1.2539448 1.4579432 1.4732562 1.4739149 :EIG00056: 1.4739149 1.4877102 1.5587355 1.6444585 1.6870401 :EIG00061: 1.8241062 1.8338965 1.8985849 1.8985849 1.9211659 :EIG00066: 1.9211659 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251032 0.282443 2.00000000 :BAN00027: 27 0.263101 0.309319 2.00000000 :BAN00028: 28 0.294312 0.341322 2.00000000 :BAN00029: 29 0.314153 0.374249 2.00000000 :BAN00030: 30 0.349200 0.414412 2.00000000 :BAN00031: 31 0.353583 0.462974 2.00000000 :BAN00032: 32 0.396283 0.470947 2.00000000 :BAN00033: 33 0.403001 0.485165 1.96462124 :BAN00034: 34 0.427765 0.515683 1.74927830 :BAN00035: 35 0.441842 0.567857 0.27605725 :BAN00036: 36 0.465469 0.631968 0.01005689 :BAN00037: 37 0.529144 0.673406 0.00000000 :BAN00038: 38 0.534068 0.737297 0.00000000 :BAN00039: 39 0.675754 0.800676 0.00000000 :BAN00040: 40 0.728119 0.839351 0.00000000 :BAN00041: 41 0.789280 0.889535 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97400 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2464 1.3007 1.1668 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3934 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.160083 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.635273 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279690 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775431 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721740184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318107061 Ry :2S 001: 2S -59.244433353 Ry :2PP001: 2P* -50.946428554 Ry :2P 001: 2P -50.029024485 Ry :3S 001: 3S -5.913850324 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.117 0.000 0.000 264.117 :1S 002: 1S -860.156810929 Ry :2S 002: 2S -108.289519793 Ry :2PP002: 2P* -96.646025967 Ry :2P 002: 2P -93.958748009 Ry :3S 002: 3S -13.047641188 Ry :3PP002: 3P* -9.136651169 Ry :3P 002: 3P -8.767639698 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255777628 Ry :2S 003: 2S -29.454243675 Ry :2PP003: 2P* -23.783485077 Ry :2P 003: 2P -23.512415717 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009776 0.000000 14883.066729 14889.076505 :RTO002: 2 39.348104 0.000000 34991.530373 35030.878477 :RTO003: 3 61.081436 0.000000 6037.130196 6098.211632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796901 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901469 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001131 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000564 :DIS : CHARGE DISTANCE ( 0.0006296 for atom 1 spin 1) 0.0003083 :BIG check (qbig,qrms,qtot) 0.210D-03 0.287D-03 0.308D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01773 DISTAN 0.0001794 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003256 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 3.3484 Expected 0.9556 Next 0.1860 All 3.8999 :INFO : Bounds 0.523D-01 0.200D+00 0.538D+00 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 4.272 RED 3.348 PRED 0.956 NEXT 0.186 :INFO : DMIXM and Projections 0.523D-01 0.186D+00 :DIRP : |BROYD|= 0.337D-03 |PRATT|= 0.195D-03 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.802D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814242 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.032 0.000 0.000 -85.032 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.032 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.032000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.94763 *10**21 V / m**2 V20 TOT/SRF= 1.68670 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97382 0.00000 0.00000 -0.97382 0.00000 0.00000 0.00000 -0.97382 0.00000 0.00000 -0.97382 0.00000 0.00000 0.00000 1.94763 0.00000 0.00000 1.94763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64484 *10**21 V / m**2 V20 TOT/SRF= 2.29049 0.00776 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32242 0.00000 0.00000 -1.32242 0.00000 0.00000 0.00000 -1.32242 0.00000 0.00000 -1.32242 0.00000 0.00000 0.00000 2.64484 0.00000 0.00000 2.64484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.81295 *10**21 V / m**2 V20 TOT/SRF= -0.70403 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40647 0.00000 0.00000 0.40647 0.00000 0.00000 0.00000 0.40647 0.00000 0.00000 0.40647 0.00000 0.00000 0.00000 -0.81295 0.00000 0.00000 -0.81295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.639 0.000 0.000 -348.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335768E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335768E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930793E-02 :DEN : DENSITY INTEGRALS = -6541.719969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74704 -0.08478 -0.66227 v5,v5c,v5x -0.74704 -0.08478 -0.66227 :VZERY:v0,v0c,v0x -1.76211 -0.99554 -0.76657 v5,v5c,v5x -1.76211 -0.99554 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251523 -3.4251523 -3.4186597 -3.4186597 -3.4185962 :EIG00006: -3.4171587 -2.4781135 -2.0547842 -2.0547842 -2.0546641 :EIG00011: -2.0546641 -2.0546073 -2.0537418 -2.0533229 -2.0532855 :EIG00016: -2.0524794 -2.0522197 -1.0824074 -1.0824074 -1.0812132 :EIG00021: -0.3962035 -0.2535380 0.0990975 0.2383013 0.2510221 :EIG00026: 0.2510221 0.3006851 0.3413143 0.3413143 0.4098657 :EIG00031: 0.4167864 0.4628497 0.4818241 0.4818241 0.5103107 :EIG00036: 0.6164418 0.6658309 0.6658309 0.7163607 0.7707500 :EIG00041: 0.8425794 0.8547887 0.8591907 0.8878420 0.8878420 :EIG00046: 0.9090748 1.1133889 1.1964697 1.1964697 1.2130462 :EIG00051: 1.2539401 1.2539401 1.4579379 1.4732488 1.4739054 :EIG00056: 1.4739054 1.4877068 1.5587283 1.6444513 1.6870242 :EIG00061: 1.8240975 1.8338911 1.8985796 1.8985796 1.9211565 :EIG00066: 1.9211565 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251022 0.282436 2.00000000 :BAN00027: 27 0.263101 0.309318 2.00000000 :BAN00028: 28 0.294306 0.341314 2.00000000 :BAN00029: 29 0.314148 0.374245 2.00000000 :BAN00030: 30 0.349195 0.414396 2.00000000 :BAN00031: 31 0.353576 0.462974 2.00000000 :BAN00032: 32 0.396274 0.470939 2.00000000 :BAN00033: 33 0.402992 0.485154 1.96461446 :BAN00034: 34 0.427751 0.515669 1.74929804 :BAN00035: 35 0.441828 0.567847 0.27604841 :BAN00036: 36 0.465462 0.631953 0.01003910 :BAN00037: 37 0.529135 0.673392 0.00000000 :BAN00038: 38 0.534059 0.737293 0.00000000 :BAN00039: 39 0.675747 0.800665 0.00000000 :BAN00040: 40 0.728107 0.839341 0.00000000 :BAN00041: 41 0.789269 0.889523 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2464 1.3006 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3934 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.154193 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.635461 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279698 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775478 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722500586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318123154 Ry :2S 001: 2S -59.244453937 Ry :2PP001: 2P* -50.946448734 Ry :2P 001: 2P -50.029044697 Ry :3S 001: 3S -5.913864271 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.839 0.000 0.000 263.839 :1S 002: 1S -860.156838588 Ry :2S 002: 2S -108.289543930 Ry :2PP002: 2P* -96.646050768 Ry :2P 002: 2P -93.958772722 Ry :3S 002: 3S -13.047656312 Ry :3PP002: 3P* -9.136666210 Ry :3P 002: 3P -8.767654569 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255808608 Ry :2S 003: 2S -29.454268800 Ry :2PP003: 2P* -23.783510909 Ry :2P 003: 2P -23.512441505 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009709 0.000000 14883.067434 14889.077143 :RTO002: 2 39.348182 0.000000 34991.530292 35030.878475 :RTO003: 3 61.081570 0.000000 6037.130360 6098.211930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814242 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0005461 for atom 1 spin 1) 0.0002699 :BIG check (qbig,qrms,qtot) 0.182D-03 0.249D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01745 DISTAN 0.0001674 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002950 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9197 Expected 0.1860 Next 0.2046 All 0.9077 :INFO : Bounds 0.576D-01 0.200D+00 0.489D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.920 PRED 0.186 NEXT 0.205 :INFO : DMIXM and Projections 0.576D-01 0.205D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.197D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.739D-03 |PRATT|= 0.801D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901447 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797427 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.800 0.000 0.000 -84.800 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.800 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.800000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95114 *10**21 V / m**2 V20 TOT/SRF= 1.68974 -0.02501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97557 0.00000 0.00000 -0.97557 0.00000 0.00000 0.00000 -0.97557 0.00000 0.00000 -0.97557 0.00000 0.00000 0.00000 1.95114 0.00000 0.00000 1.95114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64474 *10**21 V / m**2 V20 TOT/SRF= 2.29041 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32237 0.00000 0.00000 -1.32237 0.00000 0.00000 0.00000 -1.32237 0.00000 0.00000 -1.32237 0.00000 0.00000 0.00000 2.64474 0.00000 0.00000 2.64474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.81317 *10**21 V / m**2 V20 TOT/SRF= -0.70423 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40659 0.00000 0.00000 0.40659 0.00000 0.00000 0.00000 0.40659 0.00000 0.00000 0.40659 0.00000 0.00000 0.00000 -0.81317 0.00000 0.00000 -0.81317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.192 0.000 0.000 -348.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930405E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930405E-02 :DEN : DENSITY INTEGRALS = -6541.718761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74706 -0.08479 -0.66227 v5,v5c,v5x -0.74706 -0.08479 -0.66227 :VZERY:v0,v0c,v0x -1.76211 -0.99554 -0.76657 v5,v5c,v5x -1.76211 -0.99554 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251495 -3.4251495 -3.4186570 -3.4186570 -3.4186086 :EIG00006: -3.4171710 -2.4781281 -2.0547934 -2.0547934 -2.0546733 :EIG00011: -2.0546733 -2.0546164 -2.0537509 -2.0533329 -2.0532955 :EIG00016: -2.0524893 -2.0522296 -1.0824216 -1.0824216 -1.0812269 :EIG00021: -0.3962029 -0.2535382 0.0990967 0.2383081 0.2510202 :EIG00026: 0.2510202 0.3006930 0.3413140 0.3413140 0.4098581 :EIG00031: 0.4167794 0.4628571 0.4818218 0.4818218 0.5103162 :EIG00036: 0.6164303 0.6658237 0.6658237 0.7163580 0.7707491 :EIG00041: 0.8425667 0.8547904 0.8591797 0.8878336 0.8878336 :EIG00046: 0.9090731 1.1133811 1.1964701 1.1964701 1.2130423 :EIG00051: 1.2539394 1.2539394 1.4579368 1.4732465 1.4739014 :EIG00056: 1.4739014 1.4877072 1.5587271 1.6444486 1.6870121 :EIG00061: 1.8240947 1.8338906 1.8985776 1.8985776 1.9211525 :EIG00066: 1.9211525 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251020 0.282435 2.00000000 :BAN00027: 27 0.263107 0.309325 2.00000000 :BAN00028: 28 0.294306 0.341314 2.00000000 :BAN00029: 29 0.314150 0.374248 2.00000000 :BAN00030: 30 0.349199 0.414389 2.00000000 :BAN00031: 31 0.353577 0.462981 2.00000000 :BAN00032: 32 0.396273 0.470937 2.00000000 :BAN00033: 33 0.402993 0.485152 1.96460340 :BAN00034: 34 0.427747 0.515662 1.74931044 :BAN00035: 35 0.441825 0.567844 0.27604121 :BAN00036: 36 0.465461 0.631942 0.01003108 :BAN00037: 37 0.529134 0.673385 0.00000000 :BAN00038: 38 0.534058 0.737293 0.00000000 :BAN00039: 39 0.675745 0.800660 0.00000000 :BAN00040: 40 0.728097 0.839335 0.00000000 :BAN00041: 41 0.789261 0.889514 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2464 1.3005 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3934 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.149365 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.635394 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279720 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775542 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722827495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318127101 Ry :2S 001: 2S -59.244461538 Ry :2PP001: 2P* -50.946455990 Ry :2P 001: 2P -50.029051981 Ry :3S 001: 3S -5.913867337 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.597 0.000 0.000 263.597 :1S 002: 1S -860.156857875 Ry :2S 002: 2S -108.289560308 Ry :2PP002: 2P* -96.646067661 Ry :2P 002: 2P -93.958789548 Ry :3S 002: 3S -13.047666352 Ry :3PP002: 3P* -9.136676181 Ry :3P 002: 3P -8.767664418 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255834357 Ry :2S 003: 2S -29.454290148 Ry :2PP003: 2P* -23.783532776 Ry :2P 003: 2P -23.512463340 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009637 0.000000 14883.067758 14889.077395 :RTO002: 2 39.348277 0.000000 34991.530457 35030.878735 :RTO003: 3 61.081701 0.000000 6037.130469 6098.212171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901447 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797427 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004908 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000920 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000634 :DIS : CHARGE DISTANCE ( 0.0004908 for atom 1 spin 1) 0.0002458 :BIG check (qbig,qrms,qtot) 0.164D-03 0.224D-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 10.01735 DISTAN 0.0001593 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002755 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.9428 Expected 0.2046 Next 0.2170 All 0.9350 :INFO : Bounds 0.616D-01 0.200D+00 0.461D+00 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 4.120 RED 0.943 PRED 0.205 NEXT 0.217 :INFO : DMIXM and Projections 0.616D-01 0.217D+00 :DIRP : |BROYD|= 0.547D-04 |PRATT|= 0.197D-03 ANGLE= 119.2 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.800D-03 ANGLE= 150.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814081 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.595 0.000 0.000 -84.595 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.595 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.595000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.94996 *10**21 V / m**2 V20 TOT/SRF= 1.68872 -0.02501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97498 0.00000 0.00000 -0.97498 0.00000 0.00000 0.00000 -0.97498 0.00000 0.00000 -0.97498 0.00000 0.00000 0.00000 1.94996 0.00000 0.00000 1.94996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64475 *10**21 V / m**2 V20 TOT/SRF= 2.29042 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32237 0.00000 0.00000 -1.32237 0.00000 0.00000 0.00000 -1.32237 0.00000 0.00000 -1.32237 0.00000 0.00000 0.00000 2.64475 0.00000 0.00000 2.64475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.81308 *10**21 V / m**2 V20 TOT/SRF= -0.70415 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40654 0.00000 0.00000 0.40654 0.00000 0.00000 0.00000 0.40654 0.00000 0.00000 0.40654 0.00000 0.00000 0.00000 -0.81308 0.00000 0.00000 -0.81308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.256 0.000 0.000 -348.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335823E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930346E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930346E-02 :DEN : DENSITY INTEGRALS = -6541.718874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74705 -0.08478 -0.66227 v5,v5c,v5x -0.74705 -0.08478 -0.66227 :VZERY:v0,v0c,v0x -1.76211 -0.99554 -0.76657 v5,v5c,v5x -1.76211 -0.99554 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251512 -3.4251512 -3.4186587 -3.4186587 -3.4186048 :EIG00006: -3.4171672 -2.4781264 -2.0547924 -2.0547924 -2.0546723 :EIG00011: -2.0546723 -2.0546155 -2.0537499 -2.0533317 -2.0532943 :EIG00016: -2.0524881 -2.0522284 -1.0824199 -1.0824199 -1.0812255 :EIG00021: -0.3962040 -0.2535390 0.0990959 0.2383054 0.2510202 :EIG00026: 0.2510202 0.3006901 0.3413135 0.3413135 0.4098596 :EIG00031: 0.4167810 0.4628541 0.4818219 0.4818219 0.5103138 :EIG00036: 0.6164315 0.6658246 0.6658246 0.7163573 0.7707482 :EIG00041: 0.8425682 0.8547888 0.8591806 0.8878341 0.8878341 :EIG00046: 0.9090729 1.1133818 1.1964689 1.1964689 1.2130419 :EIG00051: 1.2539385 1.2539385 1.4579360 1.4732459 1.4739011 :EIG00056: 1.4739011 1.4877058 1.5587262 1.6444480 1.6870133 :EIG00061: 1.8240940 1.8338894 1.8985768 1.8985768 1.9211521 :EIG00066: 1.9211521 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251020 0.282434 2.00000000 :BAN00027: 27 0.263104 0.309323 2.00000000 :BAN00028: 28 0.294305 0.341313 2.00000000 :BAN00029: 29 0.314149 0.374247 2.00000000 :BAN00030: 30 0.349197 0.414391 2.00000000 :BAN00031: 31 0.353577 0.462978 2.00000000 :BAN00032: 32 0.396273 0.470936 2.00000000 :BAN00033: 33 0.402992 0.485152 1.96460683 :BAN00034: 34 0.427747 0.515663 1.74931013 :BAN00035: 35 0.441825 0.567844 0.27604774 :BAN00036: 36 0.465460 0.631943 0.01003529 :BAN00037: 37 0.529134 0.673386 0.00000000 :BAN00038: 38 0.534058 0.737292 0.00000000 :BAN00039: 39 0.675744 0.800660 0.00000000 :BAN00040: 40 0.728098 0.839335 0.00000000 :BAN00041: 41 0.789262 0.889515 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2464 1.3005 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3934 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.151124 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.635392 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279718 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775515 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722811622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318126905 Ry :2S 001: 2S -59.244460322 Ry :2PP001: 2P* -50.946454879 Ry :2P 001: 2P -50.029050861 Ry :3S 001: 3S -5.913867007 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.630 0.000 0.000 263.630 :1S 002: 1S -860.156855944 Ry :2S 002: 2S -108.289558845 Ry :2PP002: 2P* -96.646066136 Ry :2P 002: 2P -93.958788031 Ry :3S 002: 3S -13.047665177 Ry :3PP002: 3P* -9.136675014 Ry :3P 002: 3P -8.767663257 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255831223 Ry :2S 003: 2S -29.454287679 Ry :2PP003: 2P* -23.783530235 Ry :2P 003: 2P -23.512460803 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009652 0.000000 14883.067776 14889.077428 :RTO002: 2 39.348246 0.000000 34991.530356 35030.878603 :RTO003: 3 61.081687 0.000000 6037.130457 6098.212144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901347 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814081 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005003 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000912 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000643 :DIS : CHARGE DISTANCE ( 0.0005003 for atom 1 spin 1) 0.0002495 :BIG check (qbig,qrms,qtot) 0.167D-03 0.228D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01733 DISTAN 0.0001612 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002819 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 1.0174 Expected 0.2170 Next 0.1778 All 1.0223 :INFO : Bounds 0.603D-01 0.200D+00 0.562D+00 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 1.017 PRED 0.217 NEXT 0.178 :INFO : DMIXM and Projections 0.603D-01 0.178D+00 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.192D-03 ANGLE= 115.8 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.799D-03 ANGLE= 150.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.626 0.000 0.000 -84.626 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.626 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.626000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.93391 *10**21 V / m**2 V20 TOT/SRF= 1.67482 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96696 0.00000 0.00000 -0.96696 0.00000 0.00000 0.00000 -0.96696 0.00000 0.00000 -0.96696 0.00000 0.00000 0.00000 1.93391 0.00000 0.00000 1.93391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64512 *10**21 V / m**2 V20 TOT/SRF= 2.29074 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32256 0.00000 0.00000 -1.32256 0.00000 0.00000 0.00000 -1.32256 0.00000 0.00000 -1.32256 0.00000 0.00000 0.00000 2.64512 0.00000 0.00000 2.64512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81188 *10**21 V / m**2 V20 TOT/SRF= -0.70311 -0.04032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40594 0.00000 0.00000 0.40594 0.00000 0.00000 0.00000 0.40594 0.00000 0.00000 0.40594 0.00000 0.00000 0.00000 -0.81188 0.00000 0.00000 -0.81188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.894 0.000 0.000 -348.894 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334093E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928650E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928650E-02 :DEN : DENSITY INTEGRALS = -6541.718225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08474 -0.08474 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74701 -0.08474 -0.66227 v5,v5c,v5x -0.74701 -0.08474 -0.66227 :VZERY:v0,v0c,v0x -1.76206 -0.99551 -0.76655 v5,v5c,v5x -1.76206 -0.99551 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251833 -3.4251833 -3.4186907 -3.4186907 -3.4185623 :EIG00006: -3.4171246 -2.4780965 -2.0548035 -2.0548035 -2.0546835 :EIG00011: -2.0546835 -2.0546272 -2.0537616 -2.0533412 -2.0533038 :EIG00016: -2.0524977 -2.0522379 -1.0823887 -1.0823887 -1.0812024 :EIG00021: -0.3962261 -0.2535589 0.0990804 0.2382624 0.2510113 :EIG00026: 0.2510113 0.3006437 0.3412983 0.3412983 0.4098731 :EIG00031: 0.4167950 0.4628051 0.4818151 0.4818151 0.5102729 :EIG00036: 0.6164479 0.6658288 0.6658288 0.7163436 0.7707282 :EIG00041: 0.8425945 0.8547589 0.8591944 0.8878432 0.8878432 :EIG00046: 0.9090639 1.1133886 1.1964464 1.1964464 1.2130311 :EIG00051: 1.2539219 1.2539219 1.4579213 1.4732310 1.4738920 :EIG00056: 1.4738920 1.4876831 1.5587072 1.6444364 1.6870292 :EIG00061: 1.8240793 1.8338691 1.8985637 1.8985637 1.9211425 :EIG00066: 1.9211425 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251011 0.282416 2.00000000 :BAN00027: 27 0.263065 0.309280 2.00000000 :BAN00028: 28 0.294286 0.341298 2.00000000 :BAN00029: 29 0.314122 0.374217 2.00000000 :BAN00030: 30 0.349170 0.414404 2.00000000 :BAN00031: 31 0.353559 0.462929 2.00000000 :BAN00032: 32 0.396257 0.470922 2.00000000 :BAN00033: 33 0.402978 0.485146 1.96462694 :BAN00034: 34 0.427749 0.515668 1.74922944 :BAN00035: 35 0.441825 0.567834 0.27607099 :BAN00036: 36 0.465444 0.631961 0.01007266 :BAN00037: 37 0.529122 0.673390 0.00000000 :BAN00038: 38 0.534044 0.737269 0.00000000 :BAN00039: 39 0.675728 0.800656 0.00000000 :BAN00040: 40 0.728111 0.839333 0.00000000 :BAN00041: 41 0.789265 0.889525 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2463 1.3008 1.1669 2.5081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3933 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.175015 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.635530 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279657 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775143 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723375355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318127729 Ry :2S 001: 2S -59.244450742 Ry :2PP001: 2P* -50.946446267 Ry :2P 001: 2P -50.029042169 Ry :3S 001: 3S -5.913871931 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.926 0.000 0.000 263.926 :1S 002: 1S -860.156876840 Ry :2S 002: 2S -108.289580468 Ry :2PP002: 2P* -96.646087997 Ry :2P 002: 2P -93.958809860 Ry :3S 002: 3S -13.047675617 Ry :3PP002: 3P* -9.136685401 Ry :3P 002: 3P -8.767673430 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255787874 Ry :2S 003: 2S -29.454249705 Ry :2PP003: 2P* -23.783491689 Ry :2P 003: 2P -23.512422297 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009846 0.000000 14883.068365 14889.078211 :RTO002: 2 39.348062 0.000000 34991.529269 35030.877330 :RTO003: 3 61.081429 0.000000 6037.130387 6098.211816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001266 :DIS : CHARGE DISTANCE ( 0.0006191 for atom 1 spin 1) 0.0003153 :BIG check (qbig,qrms,qtot) 0.206D-03 0.284D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01690 DISTAN 0.0001894 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003630 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 1.2328 Expected 0.1778 Next 0.1544 All 1.2817 :INFO : Bounds 0.470D-01 0.200D+00 0.648D+00 0.470D-01 :DIRM : MEMORY 8/8 RESCALE 4.013 RED 1.233 PRED 0.178 NEXT 0.154 :INFO : DMIXM and Projections 0.470D-01 0.154D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.174D-03 ANGLE= 116.5 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.799D-03 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292968 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.968 0.000 0.000 -84.968 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.968 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.968000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.93171 *10**21 V / m**2 V20 TOT/SRF= 1.67291 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96585 0.00000 0.00000 -0.96585 0.00000 0.00000 0.00000 -0.96585 0.00000 0.00000 -0.96585 0.00000 0.00000 0.00000 1.93171 0.00000 0.00000 1.93171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64701 *10**21 V / m**2 V20 TOT/SRF= 2.29238 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32351 0.00000 0.00000 -1.32351 0.00000 0.00000 0.00000 -1.32351 0.00000 0.00000 -1.32351 0.00000 0.00000 0.00000 2.64701 0.00000 0.00000 2.64701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81151 *10**21 V / m**2 V20 TOT/SRF= -0.70279 -0.04031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40575 0.00000 0.00000 0.40575 0.00000 0.00000 0.00000 0.40575 0.00000 0.00000 0.40575 0.00000 0.00000 0.00000 -0.81151 0.00000 0.00000 -0.81151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.753 0.000 0.000 -348.753 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150274E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334132E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334132E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928373E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928373E-02 :DEN : DENSITY INTEGRALS = -6541.718033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08473 -0.08473 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74701 -0.08473 -0.66227 v5,v5c,v5x -0.74701 -0.08473 -0.66227 :VZERY:v0,v0c,v0x -1.76206 -0.99551 -0.76655 v5,v5c,v5x -1.76206 -0.99551 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251862 -3.4251862 -3.4186936 -3.4186936 -3.4185582 :EIG00006: -3.4171205 -2.4780940 -2.0548097 -2.0548097 -2.0546897 :EIG00011: -2.0546897 -2.0546335 -2.0537680 -2.0533466 -2.0533092 :EIG00016: -2.0525031 -2.0522434 -1.0823855 -1.0823855 -1.0812002 :EIG00021: -0.3962282 -0.2535612 0.0990783 0.2382593 0.2510112 :EIG00026: 0.2510112 0.3006392 0.3412974 0.3412974 0.4098748 :EIG00031: 0.4167975 0.4628010 0.4818153 0.4818153 0.5102687 :EIG00036: 0.6164521 0.6658292 0.6658292 0.7163446 0.7707253 :EIG00041: 0.8425983 0.8547582 0.8591964 0.8878455 0.8878455 :EIG00046: 0.9090650 1.1133914 1.1964444 1.1964444 1.2130296 :EIG00051: 1.2539217 1.2539217 1.4579210 1.4732316 1.4738932 :EIG00056: 1.4738932 1.4876836 1.5587066 1.6444381 1.6870323 :EIG00061: 1.8240813 1.8338697 1.8985642 1.8985642 1.9211441 :EIG00066: 1.9211441 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251011 0.282415 2.00000000 :BAN00027: 27 0.263062 0.309275 2.00000000 :BAN00028: 28 0.294284 0.341297 2.00000000 :BAN00029: 29 0.314120 0.374214 2.00000000 :BAN00030: 30 0.349168 0.414406 2.00000000 :BAN00031: 31 0.353559 0.462925 2.00000000 :BAN00032: 32 0.396255 0.470921 2.00000000 :BAN00033: 33 0.402977 0.485146 1.96462793 :BAN00034: 34 0.427750 0.515668 1.74922321 :BAN00035: 35 0.441826 0.567834 0.27606862 :BAN00036: 36 0.465441 0.631965 0.01008024 :BAN00037: 37 0.529120 0.673391 0.00000000 :BAN00038: 38 0.534043 0.737267 0.00000000 :BAN00039: 39 0.675727 0.800658 0.00000000 :BAN00040: 40 0.728114 0.839334 0.00000000 :BAN00041: 41 0.789267 0.889527 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2463 1.3009 1.1669 2.5081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3933 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.177150 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.635265 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279646 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775137 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723514001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318113083 Ry :2S 001: 2S -59.244442522 Ry :2PP001: 2P* -50.946437151 Ry :2P 001: 2P -50.029033135 Ry :3S 001: 3S -5.913872368 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.832 0.000 0.000 263.832 :1S 002: 1S -860.156883309 Ry :2S 002: 2S -108.289586372 Ry :2PP002: 2P* -96.646093961 Ry :2P 002: 2P -93.958815816 Ry :3S 002: 3S -13.047681698 Ry :3PP002: 3P* -9.136691473 Ry :3P 002: 3P -8.767679503 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793960 Ry :2S 003: 2S -29.454252349 Ry :2PP003: 2P* -23.783494732 Ry :2P 003: 2P -23.512425314 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009861 0.000000 14883.068105 14889.077966 :RTO002: 2 39.348193 0.000000 34991.529405 35030.877599 :RTO003: 3 61.081437 0.000000 6037.130444 6098.211881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292968 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000989 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001390 :DIS : CHARGE DISTANCE ( 0.0006330 for atom 1 spin 1) 0.0003205 :BIG check (qbig,qrms,qtot) 0.211D-03 0.290D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01688 DISTAN 0.0001926 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003652 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.0115 Expected 0.1544 Next 0.0639 All 1.0065 :INFO : Bounds 0.467D-01 0.200D+00 0.157D+01 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 3.975 RED 1.011 PRED 0.154 NEXT 0.064 :INFO : DMIXM and Projections 0.467D-01 0.639D-01 :DIRP : |BROYD|= 0.691D-03 |PRATT|= 0.174D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.798D-03 ANGLE= 72.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.921 0.000 0.000 -84.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.94739 *10**21 V / m**2 V20 TOT/SRF= 1.68649 -0.02498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97370 0.00000 0.00000 -0.97370 0.00000 0.00000 0.00000 -0.97370 0.00000 0.00000 -0.97370 0.00000 0.00000 0.00000 1.94739 0.00000 0.00000 1.94739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63418 *10**21 V / m**2 V20 TOT/SRF= 2.28127 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31709 0.00000 0.00000 -1.31709 0.00000 0.00000 0.00000 -1.31709 0.00000 0.00000 -1.31709 0.00000 0.00000 0.00000 2.63418 0.00000 0.00000 2.63418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.81422 *10**21 V / m**2 V20 TOT/SRF= -0.70514 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40711 0.00000 0.00000 0.40711 0.00000 0.00000 0.00000 0.40711 0.00000 0.00000 0.40711 0.00000 0.00000 0.00000 -0.81422 0.00000 0.00000 -0.81422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.668 0.000 0.000 -349.668 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156175E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930066E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930066E-02 :DEN : DENSITY INTEGRALS = -6541.718357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08475 -0.08475 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74701 -0.08475 -0.66225 v5,v5c,v5x -0.74701 -0.08475 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99550 -0.76653 v5,v5c,v5x -1.76204 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251682 -3.4251682 -3.4186757 -3.4186757 -3.4185917 :EIG00006: -3.4171541 -2.4781021 -2.0547830 -2.0547830 -2.0546629 :EIG00011: -2.0546629 -2.0546055 -2.0537400 -2.0533253 -2.0532879 :EIG00016: -2.0524814 -2.0522217 -1.0823984 -1.0823984 -1.0812064 :EIG00021: -0.3962172 -0.2535500 0.0990912 0.2382803 0.2510088 :EIG00026: 0.2510088 0.3006684 0.3412996 0.3412996 0.4098597 :EIG00031: 0.4167769 0.4628278 0.4818114 0.4818114 0.5102955 :EIG00036: 0.6164280 0.6658237 0.6658237 0.7163384 0.7707420 :EIG00041: 0.8425793 0.8547627 0.8591875 0.8878354 0.8878354 :EIG00046: 0.9090557 1.1133745 1.1964564 1.1964564 1.2130386 :EIG00051: 1.2539233 1.2539233 1.4579231 1.4732257 1.4738849 :EIG00056: 1.4738849 1.4876814 1.5587096 1.6444269 1.6870154 :EIG00061: 1.8240682 1.8338674 1.8985626 1.8985626 1.9211348 :EIG00066: 1.9211348 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251009 0.282422 2.00000000 :BAN00027: 27 0.263079 0.309302 2.00000000 :BAN00028: 28 0.294292 0.341300 2.00000000 :BAN00029: 29 0.314132 0.374230 2.00000000 :BAN00030: 30 0.349179 0.414386 2.00000000 :BAN00031: 31 0.353559 0.462952 2.00000000 :BAN00032: 32 0.396262 0.470926 2.00000000 :BAN00033: 33 0.402980 0.485142 1.96462171 :BAN00034: 34 0.427743 0.515663 1.74927319 :BAN00035: 35 0.441820 0.567835 0.27607742 :BAN00036: 36 0.465456 0.631941 0.01002848 :BAN00037: 37 0.529125 0.673384 0.00000000 :BAN00038: 38 0.534049 0.737282 0.00000000 :BAN00039: 39 0.675736 0.800648 0.00000000 :BAN00040: 40 0.728097 0.839328 0.00000000 :BAN00041: 41 0.789256 0.889517 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2464 1.3007 1.1668 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3933 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.161230 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.637059 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279699 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775215 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722919203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318209024 Ry :2S 001: 2S -59.244498541 Ry :2PP001: 2P* -50.946498754 Ry :2P 001: 2P -50.029094230 Ry :3S 001: 3S -5.913872746 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.435 0.000 0.000 264.435 :1S 002: 1S -860.156865551 Ry :2S 002: 2S -108.289569244 Ry :2PP002: 2P* -96.646076975 Ry :2P 002: 2P -93.958798810 Ry :3S 002: 3S -13.047656533 Ry :3PP002: 3P* -9.136666268 Ry :3P 002: 3P -8.767654153 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255744833 Ry :2S 003: 2S -29.454224828 Ry :2PP003: 2P* -23.783464679 Ry :2P 003: 2P -23.512395426 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009758 0.000000 14883.069803 14889.079561 :RTO002: 2 39.347509 0.000000 34991.528841 35030.876350 :RTO003: 3 61.081307 0.000000 6037.130086 6098.211393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0005385 for atom 1 spin 1) 0.0002998 :BIG check (qbig,qrms,qtot) 0.180D-03 0.254D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01699 DISTAN 0.0001713 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003444 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9167 Expected 0.0639 Next 0.0592 All 0.9408 :INFO : Bounds 0.497D-01 0.200D+00 0.169D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.949 RED 0.917 PRED 0.064 NEXT 0.059 :INFO : DMIXM and Projections 0.497D-01 0.592D-01 :DIRP : |BROYD|= 0.847D-04 |PRATT|= 0.164D-03 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.798D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.233 0.000 0.000 -85.233 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.233 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.233000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.94879 *10**21 V / m**2 V20 TOT/SRF= 1.68770 -0.02497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97439 0.00000 0.00000 -0.97439 0.00000 0.00000 0.00000 -0.97439 0.00000 0.00000 -0.97439 0.00000 0.00000 0.00000 1.94879 0.00000 0.00000 1.94879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63274 *10**21 V / m**2 V20 TOT/SRF= 2.28002 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31637 0.00000 0.00000 -1.31637 0.00000 0.00000 0.00000 -1.31637 0.00000 0.00000 -1.31637 0.00000 0.00000 0.00000 2.63274 0.00000 0.00000 2.63274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.81463 *10**21 V / m**2 V20 TOT/SRF= -0.70549 -0.04037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40732 0.00000 0.00000 0.40732 0.00000 0.00000 0.00000 0.40732 0.00000 0.00000 0.40732 0.00000 0.00000 0.00000 -0.81463 0.00000 0.00000 -0.81463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.701 0.000 0.000 -349.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156884E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333905E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930197E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930197E-02 :DEN : DENSITY INTEGRALS = -6541.717900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08475 -0.08475 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74701 -0.08475 -0.66225 v5,v5c,v5x -0.74701 -0.08475 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99551 -0.76653 v5,v5c,v5x -1.76204 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251660 -3.4251660 -3.4186735 -3.4186735 -3.4185946 :EIG00006: -3.4171570 -2.4780973 -2.0547905 -2.0547905 -2.0546705 :EIG00011: -2.0546705 -2.0546129 -2.0537474 -2.0533334 -2.0532960 :EIG00016: -2.0524894 -2.0522297 -1.0823942 -1.0823942 -1.0812015 :EIG00021: -0.3962178 -0.2535512 0.0990920 0.2382826 0.2510082 :EIG00026: 0.2510082 0.3006716 0.3412991 0.3412991 0.4098585 :EIG00031: 0.4167753 0.4628309 0.4818115 0.4818115 0.5102983 :EIG00036: 0.6164286 0.6658224 0.6658224 0.7163388 0.7707419 :EIG00041: 0.8425816 0.8547639 0.8591902 0.8878385 0.8878385 :EIG00046: 0.9090552 1.1133749 1.1964571 1.1964571 1.2130391 :EIG00051: 1.2539238 1.2539238 1.4579241 1.4732251 1.4738853 :EIG00056: 1.4738853 1.4876825 1.5587103 1.6444269 1.6870167 :EIG00061: 1.8240688 1.8338694 1.8985640 1.8985640 1.9211360 :EIG00066: 1.9211360 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251008 0.282422 2.00000000 :BAN00027: 27 0.263081 0.309305 2.00000000 :BAN00028: 28 0.294292 0.341299 2.00000000 :BAN00029: 29 0.314133 0.374232 2.00000000 :BAN00030: 30 0.349180 0.414385 2.00000000 :BAN00031: 31 0.353559 0.462955 2.00000000 :BAN00032: 32 0.396263 0.470927 2.00000000 :BAN00033: 33 0.402981 0.485142 1.96461938 :BAN00034: 34 0.427743 0.515662 1.74927885 :BAN00035: 35 0.441819 0.567835 0.27607396 :BAN00036: 36 0.465456 0.631942 0.01002781 :BAN00037: 37 0.529126 0.673383 0.00000000 :BAN00038: 38 0.534050 0.737282 0.00000000 :BAN00039: 39 0.675736 0.800650 0.00000000 :BAN00040: 40 0.728098 0.839329 0.00000000 :BAN00041: 41 0.789256 0.889520 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2464 1.3006 1.1668 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3933 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.159608 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691135 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.637077 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279694 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775260 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723023871 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318211691 Ry :2S 001: 2S -59.244500366 Ry :2PP001: 2P* -50.946500703 Ry :2P 001: 2P -50.029096167 Ry :3S 001: 3S -5.913872369 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.457 0.000 0.000 264.457 :1S 002: 1S -860.156879731 Ry :2S 002: 2S -108.289581670 Ry :2PP002: 2P* -96.646089710 Ry :2P 002: 2P -93.958811502 Ry :3S 002: 3S -13.047664735 Ry :3PP002: 3P* -9.136674398 Ry :3P 002: 3P -8.767662192 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255737148 Ry :2S 003: 2S -29.454217232 Ry :2PP003: 2P* -23.783457048 Ry :2P 003: 2P -23.512387798 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009742 0.000000 14883.069841 14889.079583 :RTO002: 2 39.347604 0.000000 34991.529049 35030.876653 :RTO003: 3 61.081255 0.000000 6037.130075 6098.211330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001599 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000868 :DIS : CHARGE DISTANCE ( 0.0005309 for atom 1 spin 1) 0.0002937 :BIG check (qbig,qrms,qtot) 0.177D-03 0.249D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01702 DISTAN 0.0001677 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003408 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9842 Expected 0.0592 Next 0.0472 All 0.9891 :INFO : Bounds 0.502D-01 0.200D+00 0.212D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.934 RED 0.984 PRED 0.059 NEXT 0.047 :INFO : DMIXM and Projections 0.502D-01 0.472D-01 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.161D-03 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.403D-03 |PRATT|= 0.798D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902450 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.244 0.000 0.000 -85.244 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.244 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.244000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.95099 *10**21 V / m**2 V20 TOT/SRF= 1.68961 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97550 0.00000 0.00000 -0.97550 0.00000 0.00000 0.00000 -0.97550 0.00000 0.00000 -0.97550 0.00000 0.00000 0.00000 1.95099 0.00000 0.00000 1.95099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62997 *10**21 V / m**2 V20 TOT/SRF= 2.27762 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31498 0.00000 0.00000 -1.31498 0.00000 0.00000 0.00000 -1.31498 0.00000 0.00000 -1.31498 0.00000 0.00000 0.00000 2.62997 0.00000 0.00000 2.62997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.81555 *10**21 V / m**2 V20 TOT/SRF= -0.70629 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40777 0.00000 0.00000 0.40777 0.00000 0.00000 0.00000 0.40777 0.00000 0.00000 0.40777 0.00000 0.00000 0.00000 -0.81555 0.00000 0.00000 -0.81555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.712 0.000 0.000 -349.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334045E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930383E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930383E-02 :DEN : DENSITY INTEGRALS = -6541.716772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08476 -0.08476 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74701 -0.08476 -0.66225 v5,v5c,v5x -0.74701 -0.08476 -0.66225 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251634 -3.4251634 -3.4186709 -3.4186709 -3.4185999 :EIG00006: -3.4171623 -2.4780853 -2.0548102 -2.0548102 -2.0546901 :EIG00011: -2.0546901 -2.0546324 -2.0537669 -2.0533538 -2.0533164 :EIG00016: -2.0525098 -2.0522501 -1.0823837 -1.0823837 -1.0811889 :EIG00021: -0.3962204 -0.2535555 0.0990923 0.2382860 0.2510065 :EIG00026: 0.2510065 0.3006759 0.3412973 0.3412973 0.4098561 :EIG00031: 0.4167725 0.4628351 0.4818115 0.4818115 0.5103019 :EIG00036: 0.6164316 0.6658192 0.6658192 0.7163402 0.7707397 :EIG00041: 0.8425884 0.8547662 0.8591975 0.8878468 0.8878468 :EIG00046: 0.9090546 1.1133772 1.1964576 1.1964576 1.2130392 :EIG00051: 1.2539245 1.2539245 1.4579261 1.4732241 1.4738865 :EIG00056: 1.4738865 1.4876852 1.5587115 1.6444275 1.6870208 :EIG00061: 1.8240715 1.8338745 1.8985672 1.8985672 1.9211397 :EIG00066: 1.9211397 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251007 0.282421 2.00000000 :BAN00027: 27 0.263084 0.309309 2.00000000 :BAN00028: 28 0.294291 0.341297 2.00000000 :BAN00029: 29 0.314134 0.374234 2.00000000 :BAN00030: 30 0.349183 0.414382 2.00000000 :BAN00031: 31 0.353561 0.462959 2.00000000 :BAN00032: 32 0.396263 0.470928 2.00000000 :BAN00033: 33 0.402982 0.485142 1.96461473 :BAN00034: 34 0.427742 0.515659 1.74928959 :BAN00035: 35 0.441818 0.567834 0.27606558 :BAN00036: 36 0.465455 0.631945 0.01003010 :BAN00037: 37 0.529126 0.673380 0.00000000 :BAN00038: 38 0.534050 0.737282 0.00000000 :BAN00039: 39 0.675735 0.800653 0.00000000 :BAN00040: 40 0.728102 0.839333 0.00000000 :BAN00041: 41 0.789258 0.889526 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2464 1.3006 1.1668 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2525 6.1438 0.3933 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.157026 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.636944 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279677 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775383 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723343705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318211380 Ry :2S 001: 2S -59.244501816 Ry :2PP001: 2P* -50.946501938 Ry :2P 001: 2P -50.029097420 Ry :3S 001: 3S -5.913872642 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.464 0.000 0.000 264.464 :1S 002: 1S -860.156911673 Ry :2S 002: 2S -108.289610073 Ry :2PP002: 2P* -96.646118689 Ry :2P 002: 2P -93.958840403 Ry :3S 002: 3S -13.047685811 Ry :3PP002: 3P* -9.136695316 Ry :3P 002: 3P -8.767682939 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255725733 Ry :2S 003: 2S -29.454202947 Ry :2PP003: 2P* -23.783443035 Ry :2P 003: 2P -23.512373770 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009711 0.000000 14883.069805 14889.079517 :RTO002: 2 39.347888 0.000000 34991.529517 35030.877405 :RTO003: 3 61.081148 0.000000 6037.130091 6098.211238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901283 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902450 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001075 :DIS : CHARGE DISTANCE ( 0.0005154 for atom 1 spin 1) 0.0002785 :BIG check (qbig,qrms,qtot) 0.172D-03 0.240D-03 0.278D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01710 DISTAN 0.0001594 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003326 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9634 Expected 0.0472 Next 0.2249 All 0.9746 :INFO : Bounds 0.515D-01 0.200D+00 0.445D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.197 RED 0.963 PRED 0.047 NEXT 0.225 :INFO : DMIXM and Projections 0.515D-01 0.225D+00 :DIRP : |BROYD|= 0.260D-02 |PRATT|= 0.168D-03 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.111D-01 |PRATT|= 0.800D-03 ANGLE= 16.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900625 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797333 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.248 0.000 0.000 -85.248 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.248 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.248000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 2.01449 *10**21 V / m**2 V20 TOT/SRF= 1.74460 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00724 0.00000 0.00000 -1.00724 0.00000 0.00000 0.00000 -1.00724 0.00000 0.00000 -1.00724 0.00000 0.00000 0.00000 2.01449 0.00000 0.00000 2.01449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.62084 *10**21 V / m**2 V20 TOT/SRF= 2.26971 0.00747 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31042 0.00000 0.00000 -1.31042 0.00000 0.00000 0.00000 -1.31042 0.00000 0.00000 -1.31042 0.00000 0.00000 0.00000 2.62084 0.00000 0.00000 2.62084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82200 *10**21 V / m**2 V20 TOT/SRF= -0.71187 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41100 0.00000 0.00000 0.41100 0.00000 0.00000 0.00000 0.41100 0.00000 0.00000 0.41100 0.00000 0.00000 0.00000 -0.82200 0.00000 0.00000 -0.82200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.910 0.000 0.000 -346.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339389E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933216E-02 :DEN : DENSITY INTEGRALS = -6541.711829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99559 -0.99559 :VZERO:v0,v0c,v0x -0.74716 -0.08491 -0.66225 v5,v5c,v5x -0.74716 -0.08491 -0.66225 :VZERY:v0,v0c,v0x -1.76217 -0.99559 -0.76657 v5,v5c,v5x -1.76217 -0.99559 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250725 -3.4250725 -3.4187848 -3.4185807 -3.4185807 :EIG00006: -3.4173476 -2.4782003 -2.0548370 -2.0548370 -2.0547169 :EIG00011: -2.0547169 -2.0546571 -2.0537915 -2.0533895 -2.0533522 :EIG00016: -2.0525451 -2.0522854 -1.0825039 -1.0825039 -1.0812820 :EIG00021: -0.3961701 -0.2535160 0.0991257 0.2384230 0.2510083 :EIG00026: 0.2510083 0.3008279 0.3413228 0.3413228 0.4097751 :EIG00031: 0.4166888 0.4629923 0.4818085 0.4818085 0.5104291 :EIG00036: 0.6163399 0.6657668 0.6657668 0.7163583 0.7707816 :EIG00041: 0.8424774 0.8548451 0.8591270 0.8877986 0.8877986 :EIG00046: 0.9090579 1.1133227 1.1965131 1.1965131 1.2130477 :EIG00051: 1.2539583 1.2539583 1.4579555 1.4732421 1.4738860 :EIG00056: 1.4738860 1.4877409 1.5587497 1.6444362 1.6869304 :EIG00061: 1.8240901 1.8339234 1.8985912 1.8985912 1.9211439 :EIG00066: 1.9211439 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251008 0.282456 2.00000000 :BAN00027: 27 0.263207 0.309448 2.00000000 :BAN00028: 28 0.294333 0.341336 2.00000000 :BAN00029: 29 0.314214 0.374322 2.00000000 :BAN00030: 30 0.349262 0.414303 2.00000000 :BAN00031: 31 0.353601 0.463117 2.00000000 :BAN00032: 32 0.396294 0.470952 2.00000000 :BAN00033: 33 0.403011 0.485136 1.96452674 :BAN00034: 34 0.427705 0.515605 1.74959977 :BAN00035: 35 0.441790 0.567837 0.27598232 :BAN00036: 36 0.465486 0.631850 0.00989117 :BAN00037: 37 0.529145 0.673329 0.00000000 :BAN00038: 38 0.534075 0.737338 0.00000000 :BAN00039: 39 0.675759 0.800639 0.00000000 :BAN00040: 40 0.728029 0.839314 0.00000000 :BAN00041: 41 0.789216 0.889472 0.00000000 Energy to separate low and high energystates: 0.04913 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2469 1.2994 1.1664 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2182 0.3979 0.2526 6.1438 0.3934 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.068787 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2531 0.0645 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.636742 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279889 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2646 0.2858 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.776785 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723816126 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.950397523 = 26.2695349479 sum_i Sigma_oo(i)*n(i)/2= 82.5196114415 *n/2= 82.4890146471 :EORB -0.667164470212 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318263620 Ry :2S 001: 2S -59.244585727 Ry :2PP001: 2P* -50.946583362 Ry :2P 001: 2P -50.029179031 Ry :3S 001: 3S -5.913883373 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.124 0.000 0.000 263.124 :1S 002: 1S -860.156961648 Ry :2S 002: 2S -108.289645589 Ry :2PP002: 2P* -96.646155837 Ry :2P 002: 2P -93.958877331 Ry :3S 002: 3S -13.047719303 Ry :3PP002: 3P* -9.136728494 Ry :3P 002: 3P -8.767716028 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255904219 Ry :2S 003: 2S -29.454352092 Ry :2PP003: 2P* -23.783595419 Ry :2P 003: 2P -23.512525947 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008897 0.000000 14883.070480 14889.079377 :RTO002: 2 39.348840 0.000000 34991.532563 35030.881403 :RTO003: 3 61.082085 0.000000 6037.130641 6098.212726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900625 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797333 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001127 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001281 :DIS : CHARGE DISTANCE ( 0.0002018 for atom 1 spin 1) 0.0001514 :BIG check (qbig,qrms,qtot) 0.673D-04 0.111D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01771 DISTAN 0.0000758 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000602 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.3599 Expected 0.2249 Next 0.9635 All 0.2007 :INFO : Bounds 0.103D+00 0.200D+00 0.104D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.919 RED 0.360 PRED 0.225 NEXT 0.964 :INFO : DMIXM and Projections 0.103D+00 0.964D+00 :DIRP : |BROYD|= 0.297D-03 |PRATT|= 0.149D-03 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.555D-03 |PRATT|= 0.320D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900866 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988904 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.786 0.000 0.000 -83.786 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.786 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.786000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45115E+00 :EFG001: EFG = 2.01464 *10**21 V / m**2 V20 TOT/SRF= 1.74473 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00732 0.00000 0.00000 -1.00732 0.00000 0.00000 0.00000 -1.00732 0.00000 0.00000 -1.00732 0.00000 0.00000 0.00000 2.01464 0.00000 0.00000 2.01464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62116 *10**21 V / m**2 V20 TOT/SRF= 2.26999 0.00748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31058 0.00000 0.00000 -1.31058 0.00000 0.00000 0.00000 -1.31058 0.00000 0.00000 -1.31058 0.00000 0.00000 0.00000 2.62116 0.00000 0.00000 2.62116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82226 *10**21 V / m**2 V20 TOT/SRF= -0.71209 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 -0.82226 0.00000 0.00000 -0.82226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.376 0.000 0.000 -347.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164884E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932413E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932413E-02 :DEN : DENSITY INTEGRALS = -6541.711748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74715 -0.08490 -0.66225 v5,v5c,v5x -0.74715 -0.08490 -0.66225 :VZERY:v0,v0c,v0x -1.76214 -0.99557 -0.76657 v5,v5c,v5x -1.76214 -0.99557 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250762 -3.4250762 -3.4187845 -3.4185844 -3.4185844 :EIG00006: -3.4173473 -2.4781895 -2.0548416 -2.0548416 -2.0547215 :EIG00011: -2.0547215 -2.0546621 -2.0537965 -2.0533935 -2.0533561 :EIG00016: -2.0525490 -2.0522892 -1.0824937 -1.0824937 -1.0812725 :EIG00021: -0.3961807 -0.2535263 0.0991179 0.2384135 0.2510007 :EIG00026: 0.2510007 0.3008191 0.3413138 0.3413138 0.4097720 :EIG00031: 0.4166852 0.4629864 0.4818025 0.4818025 0.5104231 :EIG00036: 0.6163406 0.6657631 0.6657631 0.7163509 0.7707737 :EIG00041: 0.8424840 0.8548369 0.8591306 0.8878014 0.8878014 :EIG00046: 0.9090497 1.1133202 1.1965046 1.1965046 1.2130412 :EIG00051: 1.2539500 1.2539500 1.4579482 1.4732330 1.4738789 :EIG00056: 1.4738789 1.4877331 1.5587416 1.6444286 1.6869308 :EIG00061: 1.8240819 1.8339162 1.8985853 1.8985853 1.9211379 :EIG00066: 1.9211379 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251001 0.282449 2.00000000 :BAN00027: 27 0.263197 0.309439 2.00000000 :BAN00028: 28 0.294325 0.341328 2.00000000 :BAN00029: 29 0.314206 0.374315 2.00000000 :BAN00030: 30 0.349254 0.414299 2.00000000 :BAN00031: 31 0.353593 0.463111 2.00000000 :BAN00032: 32 0.396289 0.470946 2.00000000 :BAN00033: 33 0.403006 0.485130 1.96453058 :BAN00034: 34 0.427701 0.515601 1.74959434 :BAN00035: 35 0.441785 0.567832 0.27597659 :BAN00036: 36 0.465479 0.631851 0.00989849 :BAN00037: 37 0.529140 0.673325 0.00000000 :BAN00038: 38 0.534070 0.737331 0.00000000 :BAN00039: 39 0.675752 0.800636 0.00000000 :BAN00040: 40 0.728030 0.839312 0.00000000 :BAN00041: 41 0.789213 0.889475 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2483 1.2961 1.1667 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3935 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.926265 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691227 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2793 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.657171 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279954 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3346 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775036 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722225308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318259134 Ry :2S 001: 2S -59.244581142 Ry :2PP001: 2P* -50.946578686 Ry :2P 001: 2P -50.029174365 Ry :3S 001: 3S -5.913885000 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.400 0.000 0.000 263.400 :1S 002: 1S -860.156961174 Ry :2S 002: 2S -108.289647392 Ry :2PP002: 2P* -96.646157300 Ry :2P 002: 2P -93.958878838 Ry :3S 002: 3S -13.047723345 Ry :3PP002: 3P* -9.136732559 Ry :3P 002: 3P -8.767720131 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255883765 Ry :2S 003: 2S -29.454335689 Ry :2PP003: 2P* -23.783578585 Ry :2P 003: 2P -23.512509142 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009535 0.000000 14883.070810 14889.080345 :RTO002: 2 39.351295 0.000000 34991.531773 35030.883069 :RTO003: 3 61.082177 0.000000 6037.130597 6098.212774 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901951 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900866 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000976 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001544 :DIS : CHARGE DISTANCE ( 0.0006714 for atom 1 spin 1) 0.0003385 :BIG check (qbig,qrms,qtot) 0.224D-03 0.307D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01744 DISTAN 0.0001361 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002440 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 3.1331 Expected 0.9635 Next 0.2663 All 3.6801 :INFO : Bounds 0.515D-01 0.200D+00 0.376D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.922 RED 3.133 PRED 0.964 NEXT 0.266 :INFO : DMIXM and Projections 0.515D-01 0.266D+00 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.134D-03 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.742D-03 |PRATT|= 0.589D-03 ANGLE= 45.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900841 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.976 0.000 0.000 -83.976 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.976 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45115E+00 :EFG001: EFG = 2.00987 *10**21 V / m**2 V20 TOT/SRF= 1.74059 -0.02453 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00493 0.00000 0.00000 -1.00493 0.00000 0.00000 0.00000 -1.00493 0.00000 0.00000 -1.00493 0.00000 0.00000 0.00000 2.00987 0.00000 0.00000 2.00987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62250 *10**21 V / m**2 V20 TOT/SRF= 2.27115 0.00749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31125 0.00000 0.00000 -1.31125 0.00000 0.00000 0.00000 -1.31125 0.00000 0.00000 -1.31125 0.00000 0.00000 0.00000 2.62250 0.00000 0.00000 2.62250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82158 *10**21 V / m**2 V20 TOT/SRF= -0.71151 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41079 0.00000 0.00000 0.41079 0.00000 0.00000 0.00000 0.41079 0.00000 0.00000 0.41079 0.00000 0.00000 0.00000 -0.82158 0.00000 0.00000 -0.82158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.186 0.000 0.000 -347.186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932313E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932313E-02 :DEN : DENSITY INTEGRALS = -6541.711769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74714 -0.08489 -0.66225 v5,v5c,v5x -0.74714 -0.08489 -0.66225 :VZERY:v0,v0c,v0x -1.76214 -0.99558 -0.76657 v5,v5c,v5x -1.76214 -0.99558 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250814 -3.4250814 -3.4187718 -3.4185896 -3.4185896 :EIG00006: -3.4173345 -2.4781900 -2.0548421 -2.0548421 -2.0547220 :EIG00011: -2.0547220 -2.0546627 -2.0537971 -2.0533935 -2.0533561 :EIG00016: -2.0525491 -2.0522894 -1.0824932 -1.0824932 -1.0812739 :EIG00021: -0.3961805 -0.2535256 0.0991176 0.2384081 0.2510036 :EIG00026: 0.2510036 0.3008122 0.3413156 0.3413156 0.4097784 :EIG00031: 0.4166926 0.4629780 0.4818050 0.4818050 0.5104163 :EIG00036: 0.6163448 0.6657668 0.6657668 0.7163521 0.7707726 :EIG00041: 0.8424863 0.8548348 0.8591311 0.8878015 0.8878015 :EIG00046: 0.9090531 1.1133238 1.1965033 1.1965033 1.2130415 :EIG00051: 1.2539506 1.2539506 1.4579485 1.4732350 1.4738811 :EIG00056: 1.4738811 1.4877324 1.5587415 1.6444309 1.6869344 :EIG00061: 1.8240838 1.8339154 1.8985853 1.8985853 1.9211393 :EIG00066: 1.9211393 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251004 0.282449 2.00000000 :BAN00027: 27 0.263193 0.309433 2.00000000 :BAN00028: 28 0.294325 0.341326 2.00000000 :BAN00029: 29 0.314203 0.374312 2.00000000 :BAN00030: 30 0.349252 0.414307 2.00000000 :BAN00031: 31 0.353594 0.463102 2.00000000 :BAN00032: 32 0.396288 0.470946 2.00000000 :BAN00033: 33 0.403006 0.485132 1.96453284 :BAN00034: 34 0.427705 0.515605 1.74957521 :BAN00035: 35 0.441789 0.567833 0.27598427 :BAN00036: 36 0.465478 0.631855 0.00990768 :BAN00037: 37 0.529141 0.673329 0.00000000 :BAN00038: 38 0.534070 0.737329 0.00000000 :BAN00039: 39 0.675752 0.800637 0.00000000 :BAN00040: 40 0.728033 0.839313 0.00000000 :BAN00041: 41 0.789216 0.889475 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2482 1.2961 1.1667 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3935 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.931985 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2793 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.657126 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3346 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.774965 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722217044 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318252002 Ry :2S 001: 2S -59.244575163 Ry :2PP001: 2P* -50.946572492 Ry :2P 001: 2P -50.029168192 Ry :3S 001: 3S -5.913883975 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.267 0.000 0.000 263.267 :1S 002: 1S -860.156964683 Ry :2S 002: 2S -108.289650087 Ry :2PP002: 2P* -96.646160167 Ry :2P 002: 2P -93.958881683 Ry :3S 002: 3S -13.047723776 Ry :3PP002: 3P* -9.136732985 Ry :3P 002: 3P -8.767720519 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255890753 Ry :2S 003: 2S -29.454340417 Ry :2PP003: 2P* -23.783583576 Ry :2P 003: 2P -23.512514116 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009556 0.000000 14883.070626 14889.080182 :RTO002: 2 39.351302 0.000000 34991.531956 35030.883258 :RTO003: 3 61.082206 0.000000 6037.130633 6098.212839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900841 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000969 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001557 :DIS : CHARGE DISTANCE ( 0.0006546 for atom 1 spin 1) 0.0003317 :BIG check (qbig,qrms,qtot) 0.218D-03 0.300D-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 10.01747 DISTAN 0.0001292 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002277 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.9415 Expected 0.2663 Next 0.1162 All 0.9340 :INFO : Bounds 0.552D-01 0.200D+00 0.860D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.926 RED 0.941 PRED 0.266 NEXT 0.116 :INFO : DMIXM and Projections 0.552D-01 0.116D+00 :DIRP : |BROYD|= 0.851D-03 |PRATT|= 0.136D-03 ANGLE= 81.9 DEGREES :DIRB : |BROYD|= 0.213D-02 |PRATT|= 0.589D-03 ANGLE= 105.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293878 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.919 0.000 0.000 -83.919 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.919 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.919000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.01729 *10**21 V / m**2 V20 TOT/SRF= 1.74702 -0.02455 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00864 0.00000 0.00000 -1.00864 0.00000 0.00000 0.00000 -1.00864 0.00000 0.00000 -1.00864 0.00000 0.00000 0.00000 2.01729 0.00000 0.00000 2.01729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62179 *10**21 V / m**2 V20 TOT/SRF= 2.27054 0.00753 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31090 0.00000 0.00000 -1.31090 0.00000 0.00000 0.00000 -1.31090 0.00000 0.00000 -1.31090 0.00000 0.00000 0.00000 2.62179 0.00000 0.00000 2.62179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82302 *10**21 V / m**2 V20 TOT/SRF= -0.71275 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41151 0.00000 0.00000 0.41151 0.00000 0.00000 0.00000 0.41151 0.00000 0.00000 0.41151 0.00000 0.00000 0.00000 -0.82302 0.00000 0.00000 -0.82302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.448 0.000 0.000 -349.448 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340731E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931419E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931419E-02 :DEN : DENSITY INTEGRALS = -6541.714235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74710 -0.08487 -0.66223 v5,v5c,v5x -0.74710 -0.08487 -0.66223 :VZERY:v0,v0c,v0x -1.76208 -0.99553 -0.76655 v5,v5c,v5x -1.76208 -0.99553 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250795 -3.4250795 -3.4187873 -3.4185875 -3.4185875 :EIG00006: -3.4173501 -2.4781490 -2.0548236 -2.0548236 -2.0547035 :EIG00011: -2.0547035 -2.0546452 -2.0537797 -2.0533728 -2.0533354 :EIG00016: -2.0525280 -2.0522683 -1.0824565 -1.0824565 -1.0812343 :EIG00021: -0.3962034 -0.2535466 0.0991021 0.2383912 0.2509833 :EIG00026: 0.2509833 0.3007986 0.3412931 0.3412931 0.4097659 :EIG00031: 0.4166758 0.4629762 0.4817884 0.4817884 0.5104126 :EIG00036: 0.6163514 0.6657614 0.6657614 0.7163375 0.7707611 :EIG00041: 0.8425104 0.8548205 0.8591516 0.8878165 0.8878165 :EIG00046: 0.9090292 1.1133199 1.1964882 1.1964882 1.2130320 :EIG00051: 1.2539318 1.2539318 1.4579325 1.4732151 1.4738656 :EIG00056: 1.4738656 1.4877166 1.5587263 1.6444128 1.6869420 :EIG00061: 1.8240657 1.8339014 1.8985740 1.8985740 1.9211276 :EIG00066: 1.9211276 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250983 0.282437 2.00000000 :BAN00027: 27 0.263174 0.309420 2.00000000 :BAN00028: 28 0.294310 0.341307 2.00000000 :BAN00029: 29 0.314187 0.374298 2.00000000 :BAN00030: 30 0.349233 0.414290 2.00000000 :BAN00031: 31 0.353570 0.463100 2.00000000 :BAN00032: 32 0.396279 0.470937 2.00000000 :BAN00033: 33 0.402993 0.485116 1.96455105 :BAN00034: 34 0.427694 0.515597 1.74958587 :BAN00035: 35 0.441775 0.567823 0.27595615 :BAN00036: 36 0.465469 0.631861 0.00990692 :BAN00037: 37 0.529132 0.673324 0.00000000 :BAN00038: 38 0.534061 0.737319 0.00000000 :BAN00039: 39 0.675742 0.800634 0.00000000 :BAN00040: 40 0.728040 0.839311 0.00000000 :BAN00041: 41 0.789214 0.889489 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2483 1.2961 1.1666 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.926381 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691223 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2793 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.656792 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774918 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722045858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318254615 Ry :2S 001: 2S -59.244569401 Ry :2PP001: 2P* -50.946567591 Ry :2P 001: 2P -50.029163218 Ry :3S 001: 3S -5.913885671 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.634 0.000 0.000 264.634 :1S 002: 1S -860.156899468 Ry :2S 002: 2S -108.289599752 Ry :2PP002: 2P* -96.646107261 Ry :2P 002: 2P -93.958829116 Ry :3S 002: 3S -13.047701868 Ry :3PP002: 3P* -9.136711367 Ry :3P 002: 3P -8.767699434 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793502 Ry :2S 003: 2S -29.454266855 Ry :2PP003: 2P* -23.783507374 Ry :2P 003: 2P -23.512438085 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009745 0.000000 14883.071221 14889.080967 :RTO002: 2 39.350952 0.000000 34991.529146 35030.880098 :RTO003: 3 61.081747 0.000000 6037.130237 6098.211984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901909 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293878 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0005154 for atom 1 spin 1) 0.0002443 :BIG check (qbig,qrms,qtot) 0.172D-03 0.233D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01695 DISTAN 0.0001299 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002400 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0299 Expected 0.1162 Next 0.1101 All 1.0517 :INFO : Bounds 0.525D-01 0.200D+00 0.909D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 1.030 PRED 0.116 NEXT 0.110 :INFO : DMIXM and Projections 0.525D-01 0.110D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.131D-03 ANGLE= 53.9 DEGREES :DIRB : |BROYD|= 0.311D-03 |PRATT|= 0.589D-03 ANGLE= 50.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810963 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996111 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.814 0.000 0.000 -84.814 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.814 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.814000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.01497 *10**21 V / m**2 V20 TOT/SRF= 1.74501 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00748 0.00000 0.00000 -1.00748 0.00000 0.00000 0.00000 -1.00748 0.00000 0.00000 -1.00748 0.00000 0.00000 0.00000 2.01497 0.00000 0.00000 2.01497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62341 *10**21 V / m**2 V20 TOT/SRF= 2.27194 0.00755 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31171 0.00000 0.00000 -1.31171 0.00000 0.00000 0.00000 -1.31171 0.00000 0.00000 -1.31171 0.00000 0.00000 0.00000 2.62341 0.00000 0.00000 2.62341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82258 *10**21 V / m**2 V20 TOT/SRF= -0.71237 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41129 0.00000 0.00000 0.41129 0.00000 0.00000 0.00000 0.41129 0.00000 0.00000 0.41129 0.00000 0.00000 0.00000 -0.82258 0.00000 0.00000 -0.82258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.472 0.000 0.000 -349.472 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931695E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931695E-02 :DEN : DENSITY INTEGRALS = -6541.714980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74710 -0.08487 -0.66223 v5,v5c,v5x -0.74710 -0.08487 -0.66223 :VZERY:v0,v0c,v0x -1.76209 -0.99553 -0.76655 v5,v5c,v5x -1.76209 -0.99553 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250785 -3.4250785 -3.4187788 -3.4185864 -3.4185864 :EIG00006: -3.4173415 -2.4781495 -2.0548168 -2.0548168 -2.0546967 :EIG00011: -2.0546967 -2.0546386 -2.0537731 -2.0533650 -2.0533276 :EIG00016: -2.0525203 -2.0522606 -1.0824568 -1.0824568 -1.0812343 :EIG00021: -0.3962015 -0.2535442 0.0991025 0.2383904 0.2509871 :EIG00026: 0.2509871 0.3007974 0.3412962 0.3412962 0.4097715 :EIG00031: 0.4166822 0.4629753 0.4817920 0.4817920 0.5104122 :EIG00036: 0.6163547 0.6657659 0.6657659 0.7163402 0.7707623 :EIG00041: 0.8425112 0.8548222 0.8591530 0.8878171 0.8878171 :EIG00046: 0.9090330 1.1133237 1.1964893 1.1964893 1.2130334 :EIG00051: 1.2539331 1.2539331 1.4579337 1.4732187 1.4738686 :EIG00056: 1.4738686 1.4877179 1.5587286 1.6444158 1.6869451 :EIG00061: 1.8240696 1.8339028 1.8985748 1.8985748 1.9211304 :EIG00066: 1.9211304 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282439 2.00000000 :BAN00027: 27 0.263174 0.309419 2.00000000 :BAN00028: 28 0.294312 0.341308 2.00000000 :BAN00029: 29 0.314188 0.374299 2.00000000 :BAN00030: 30 0.349234 0.414296 2.00000000 :BAN00031: 31 0.353573 0.463100 2.00000000 :BAN00032: 32 0.396281 0.470939 2.00000000 :BAN00033: 33 0.402995 0.485119 1.96455249 :BAN00034: 34 0.427698 0.515602 1.74957534 :BAN00035: 35 0.441779 0.567826 0.27595834 :BAN00036: 36 0.465470 0.631865 0.00991384 :BAN00037: 37 0.529134 0.673328 0.00000000 :BAN00038: 38 0.534063 0.737319 0.00000000 :BAN00039: 39 0.675744 0.800636 0.00000000 :BAN00040: 40 0.728042 0.839313 0.00000000 :BAN00041: 41 0.789217 0.889491 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2483 1.2961 1.1667 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.928802 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2793 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.656535 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774902 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721797792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318248533 Ry :2S 001: 2S -59.244563462 Ry :2PP001: 2P* -50.946561610 Ry :2P 001: 2P -50.029157243 Ry :3S 001: 3S -5.913881892 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.641 0.000 0.000 264.641 :1S 002: 1S -860.156885667 Ry :2S 002: 2S -108.289587679 Ry :2PP002: 2P* -96.646094866 Ry :2P 002: 2P -93.958816764 Ry :3S 002: 3S -13.047694350 Ry :3PP002: 3P* -9.136703906 Ry :3P 002: 3P -8.767692064 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793617 Ry :2S 003: 2S -29.454268059 Ry :2PP003: 2P* -23.783508464 Ry :2P 003: 2P -23.512439181 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009763 0.000000 14883.070913 14889.080676 :RTO002: 2 39.350912 0.000000 34991.529121 35030.880033 :RTO003: 3 61.081765 0.000000 6037.130194 6098.211959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810963 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000629 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000776 :DIS : CHARGE DISTANCE ( 0.0004882 for atom 1 spin 1) 0.0002359 :BIG check (qbig,qrms,qtot) 0.163D-03 0.221D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01702 DISTAN 0.0001249 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002327 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.9658 Expected 0.1101 Next 0.1128 All 0.9691 :INFO : Bounds 0.541D-01 0.200D+00 0.887D+00 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 0.966 PRED 0.110 NEXT 0.113 :INFO : DMIXM and Projections 0.541D-01 0.113D+00 :DIRP : |BROYD|= 0.510D-04 |PRATT|= 0.130D-03 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.986D-04 |PRATT|= 0.589D-03 ANGLE= 90.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901639 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996111 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.831 0.000 0.000 -84.831 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.831 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.831000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.01514 *10**21 V / m**2 V20 TOT/SRF= 1.74517 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00757 0.00000 0.00000 -1.00757 0.00000 0.00000 0.00000 -1.00757 0.00000 0.00000 -1.00757 0.00000 0.00000 0.00000 2.01514 0.00000 0.00000 2.01514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62313 *10**21 V / m**2 V20 TOT/SRF= 2.27170 0.00755 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31157 0.00000 0.00000 -1.31157 0.00000 0.00000 0.00000 -1.31157 0.00000 0.00000 -1.31157 0.00000 0.00000 0.00000 2.62313 0.00000 0.00000 2.62313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82264 *10**21 V / m**2 V20 TOT/SRF= -0.71243 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41132 0.00000 0.00000 0.41132 0.00000 0.00000 0.00000 0.41132 0.00000 0.00000 0.41132 0.00000 0.00000 0.00000 -0.82264 0.00000 0.00000 -0.82264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.469 0.000 0.000 -349.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340738E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931494E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931494E-02 :DEN : DENSITY INTEGRALS = -6541.714740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74710 -0.08487 -0.66223 v5,v5c,v5x -0.74710 -0.08487 -0.66223 :VZERY:v0,v0c,v0x -1.76208 -0.99553 -0.76655 v5,v5c,v5x -1.76208 -0.99553 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250798 -3.4250798 -3.4187800 -3.4185878 -3.4185878 :EIG00006: -3.4173427 -2.4781490 -2.0548193 -2.0548193 -2.0546992 :EIG00011: -2.0546992 -2.0546411 -2.0537756 -2.0533677 -2.0533303 :EIG00016: -2.0525230 -2.0522633 -1.0824562 -1.0824562 -1.0812342 :EIG00021: -0.3962030 -0.2535458 0.0991017 0.2383892 0.2509855 :EIG00026: 0.2509855 0.3007962 0.3412946 0.3412946 0.4097702 :EIG00031: 0.4166807 0.4629740 0.4817906 0.4817906 0.5104110 :EIG00036: 0.6163540 0.6657645 0.6657645 0.7163387 0.7707611 :EIG00041: 0.8425115 0.8548206 0.8591526 0.8878169 0.8878169 :EIG00046: 0.9090314 1.1133225 1.1964880 1.1964880 1.2130323 :EIG00051: 1.2539320 1.2539320 1.4579326 1.4732169 1.4738672 :EIG00056: 1.4738672 1.4877166 1.5587271 1.6444144 1.6869443 :EIG00061: 1.8240677 1.8339014 1.8985740 1.8985740 1.9211289 :EIG00066: 1.9211289 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250986 0.282437 2.00000000 :BAN00027: 27 0.263173 0.309418 2.00000000 :BAN00028: 28 0.294311 0.341307 2.00000000 :BAN00029: 29 0.314187 0.374298 2.00000000 :BAN00030: 30 0.349233 0.414295 2.00000000 :BAN00031: 31 0.353572 0.463098 2.00000000 :BAN00032: 32 0.396280 0.470938 2.00000000 :BAN00033: 33 0.402994 0.485118 1.96455258 :BAN00034: 34 0.427697 0.515601 1.74957599 :BAN00035: 35 0.441778 0.567825 0.27595815 :BAN00036: 36 0.465469 0.631864 0.00991328 :BAN00037: 37 0.529133 0.673327 0.00000000 :BAN00038: 38 0.534062 0.737318 0.00000000 :BAN00039: 39 0.675743 0.800635 0.00000000 :BAN00040: 40 0.728042 0.839312 0.00000000 :BAN00041: 41 0.789216 0.889490 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2483 1.2961 1.1667 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.928827 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2793 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.656601 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774892 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721900330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318248620 Ry :2S 001: 2S -59.244563915 Ry :2PP001: 2P* -50.946562003 Ry :2P 001: 2P -50.029157641 Ry :3S 001: 3S -5.913883168 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.639 0.000 0.000 264.639 :1S 002: 1S -860.156890178 Ry :2S 002: 2S -108.289591758 Ry :2PP002: 2P* -96.646099034 Ry :2P 002: 2P -93.958820920 Ry :3S 002: 3S -13.047697017 Ry :3PP002: 3P* -9.136706558 Ry :3P 002: 3P -8.767694689 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793751 Ry :2S 003: 2S -29.454267703 Ry :2PP003: 2P* -23.783508165 Ry :2P 003: 2P -23.512438879 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009765 0.000000 14883.071024 14889.080788 :RTO002: 2 39.350923 0.000000 34991.529077 35030.880000 :RTO003: 3 61.081759 0.000000 6037.130215 6098.211973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901897 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901639 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000716 :DIS : CHARGE DISTANCE ( 0.0004919 for atom 1 spin 1) 0.0002355 :BIG check (qbig,qrms,qtot) 0.164D-03 0.223D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01697 DISTAN 0.0001252 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002327 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 1.0011 Expected 0.1128 Next 0.1107 All 1.0001 :INFO : Bounds 0.541D-01 0.200D+00 0.903D+00 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.928 RED 1.001 PRED 0.113 NEXT 0.111 :INFO : DMIXM and Projections 0.541D-01 0.111D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.130D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.589D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901698 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996110 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.830 0.000 0.000 -84.830 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.830 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.830000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 2.01266 *10**21 V / m**2 V20 TOT/SRF= 1.74302 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00633 0.00000 0.00000 -1.00633 0.00000 0.00000 0.00000 -1.00633 0.00000 0.00000 -1.00633 0.00000 0.00000 0.00000 2.01266 0.00000 0.00000 2.01266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62421 *10**21 V / m**2 V20 TOT/SRF= 2.27263 0.00755 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31211 0.00000 0.00000 -1.31211 0.00000 0.00000 0.00000 -1.31211 0.00000 0.00000 -1.31211 0.00000 0.00000 0.00000 2.62421 0.00000 0.00000 2.62421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82226 *10**21 V / m**2 V20 TOT/SRF= -0.71210 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 -0.82226 0.00000 0.00000 -0.82226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.377 0.000 0.000 -349.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340520E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931153E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931153E-02 :DEN : DENSITY INTEGRALS = -6541.714716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74710 -0.08486 -0.66224 v5,v5c,v5x -0.74710 -0.08486 -0.66224 :VZERY:v0,v0c,v0x -1.76208 -0.99552 -0.76655 v5,v5c,v5x -1.76208 -0.99552 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250831 -3.4250831 -3.4187728 -3.4185910 -3.4185910 :EIG00006: -3.4173355 -2.4781513 -2.0548197 -2.0548197 -2.0546996 :EIG00011: -2.0546996 -2.0546416 -2.0537760 -2.0533677 -2.0533303 :EIG00016: -2.0525230 -2.0522633 -1.0824577 -1.0824577 -1.0812372 :EIG00021: -0.3962049 -0.2535473 0.0990996 0.2383847 0.2509858 :EIG00026: 0.2509858 0.3007913 0.3412941 0.3412941 0.4097728 :EIG00031: 0.4166842 0.4629688 0.4817908 0.4817908 0.5104066 :EIG00036: 0.6163540 0.6657652 0.6657652 0.7163369 0.7707588 :EIG00041: 0.8425109 0.8548175 0.8591506 0.8878148 0.8878148 :EIG00046: 0.9090316 1.1133224 1.1964853 1.1964853 1.2130303 :EIG00051: 1.2539302 1.2539302 1.4579307 1.4732157 1.4738661 :EIG00056: 1.4738661 1.4877141 1.5587249 1.6444135 1.6869437 :EIG00061: 1.8240660 1.8338985 1.8985718 1.8985718 1.9211272 :EIG00066: 1.9211272 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250986 0.282435 2.00000000 :BAN00027: 27 0.263169 0.309413 2.00000000 :BAN00028: 28 0.294309 0.341305 2.00000000 :BAN00029: 29 0.314184 0.374295 2.00000000 :BAN00030: 30 0.349230 0.414298 2.00000000 :BAN00031: 31 0.353571 0.463093 2.00000000 :BAN00032: 32 0.396279 0.470936 2.00000000 :BAN00033: 33 0.402993 0.485118 1.96455331 :BAN00034: 34 0.427698 0.515602 1.74956429 :BAN00035: 35 0.441779 0.567824 0.27596233 :BAN00036: 36 0.465467 0.631864 0.00992008 :BAN00037: 37 0.529133 0.673328 0.00000000 :BAN00038: 38 0.534062 0.737316 0.00000000 :BAN00039: 39 0.675741 0.800634 0.00000000 :BAN00040: 40 0.728041 0.839310 0.00000000 :BAN00041: 41 0.789215 0.889489 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2482 1.2962 1.1667 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.932169 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.656516 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774835 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721952291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318242925 Ry :2S 001: 2S -59.244559312 Ry :2PP001: 2P* -50.946557209 Ry :2P 001: 2P -50.029152865 Ry :3S 001: 3S -5.913882689 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.575 0.000 0.000 264.575 :1S 002: 1S -860.156890661 Ry :2S 002: 2S -108.289592373 Ry :2PP002: 2P* -96.646099656 Ry :2P 002: 2P -93.958821541 Ry :3S 002: 3S -13.047697142 Ry :3PP002: 3P* -9.136706696 Ry :3P 002: 3P -8.767694822 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255800054 Ry :2S 003: 2S -29.454272960 Ry :2PP003: 2P* -23.783513562 Ry :2P 003: 2P -23.512444267 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009780 0.000000 14883.071066 14889.080846 :RTO002: 2 39.350908 0.000000 34991.528961 35030.879869 :RTO003: 3 61.081793 0.000000 6037.130249 6098.212042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901698 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000565 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000654 :DIS : CHARGE DISTANCE ( 0.0004776 for atom 1 spin 1) 0.0002267 :BIG check (qbig,qrms,qtot) 0.159D-03 0.216D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01690 DISTAN 0.0001198 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002229 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 0.9574 Expected 0.1107 Next 0.1083 All 0.9579 :INFO : Bounds 0.565D-01 0.200D+00 0.924D+00 0.565D-01 :DIRM : MEMORY 8/8 RESCALE 3.914 RED 0.957 PRED 0.111 NEXT 0.108 :INFO : DMIXM and Projections 0.565D-01 0.108D+00 :DIRP : |BROYD|= 0.798D-04 |PRATT|= 0.129D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.589D-03 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.802 0.000 0.000 -84.802 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.802 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 2.01128 *10**21 V / m**2 V20 TOT/SRF= 1.74182 -0.02459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00564 0.00000 0.00000 -1.00564 0.00000 0.00000 0.00000 -1.00564 0.00000 0.00000 -1.00564 0.00000 0.00000 0.00000 2.01128 0.00000 0.00000 2.01128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62488 *10**21 V / m**2 V20 TOT/SRF= 2.27322 0.00756 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31244 0.00000 0.00000 -1.31244 0.00000 0.00000 0.00000 -1.31244 0.00000 0.00000 -1.31244 0.00000 0.00000 0.00000 2.62488 0.00000 0.00000 2.62488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82208 *10**21 V / m**2 V20 TOT/SRF= -0.71194 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41104 0.00000 0.00000 0.41104 0.00000 0.00000 0.00000 0.41104 0.00000 0.00000 0.41104 0.00000 0.00000 0.00000 -0.82208 0.00000 0.00000 -0.82208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.293 0.000 0.000 -349.293 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931051E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931051E-02 :DEN : DENSITY INTEGRALS = -6541.714649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74710 -0.08487 -0.66223 v5,v5c,v5x -0.74710 -0.08487 -0.66223 :VZERY:v0,v0c,v0x -1.76207 -0.99552 -0.76655 v5,v5c,v5x -1.76207 -0.99552 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250858 -3.4250858 -3.4187683 -3.4185937 -3.4185937 :EIG00006: -3.4173311 -2.4781574 -2.0548171 -2.0548171 -2.0546970 :EIG00011: -2.0546970 -2.0546391 -2.0537736 -2.0533647 -2.0533273 :EIG00016: -2.0525201 -2.0522604 -1.0824636 -1.0824636 -1.0812431 :EIG00021: -0.3962050 -0.2535470 0.0990980 0.2383822 0.2509865 :EIG00026: 0.2509865 0.3007884 0.3412945 0.3412945 0.4097744 :EIG00031: 0.4166866 0.4629652 0.4817910 0.4817910 0.5104035 :EIG00036: 0.6163509 0.6657652 0.6657652 0.7163353 0.7707576 :EIG00041: 0.8425061 0.8548155 0.8591463 0.8878104 0.8878104 :EIG00046: 0.9090321 1.1133210 1.1964839 1.1964839 1.2130285 :EIG00051: 1.2539286 1.2539286 1.4579290 1.4732153 1.4738645 :EIG00056: 1.4738645 1.4877118 1.5587235 1.6444122 1.6869403 :EIG00061: 1.8240647 1.8338958 1.8985691 1.8985691 1.9211251 :EIG00066: 1.9211251 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282434 2.00000000 :BAN00027: 27 0.263166 0.309410 2.00000000 :BAN00028: 28 0.294308 0.341304 2.00000000 :BAN00029: 29 0.314182 0.374294 2.00000000 :BAN00030: 30 0.349229 0.414300 2.00000000 :BAN00031: 31 0.353571 0.463090 2.00000000 :BAN00032: 32 0.396278 0.470933 2.00000000 :BAN00033: 33 0.402993 0.485119 1.96455302 :BAN00034: 34 0.427699 0.515603 1.74955534 :BAN00035: 35 0.441780 0.567824 0.27596832 :BAN00036: 36 0.465466 0.631862 0.00992333 :BAN00037: 37 0.529132 0.673328 0.00000000 :BAN00038: 38 0.534061 0.737314 0.00000000 :BAN00039: 39 0.675739 0.800632 0.00000000 :BAN00040: 40 0.728038 0.839308 0.00000000 :BAN00041: 41 0.789213 0.889485 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2482 1.2962 1.1667 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.934470 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.656458 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774805 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721960698 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318248986 Ry :2S 001: 2S -59.244562818 Ry :2PP001: 2P* -50.946561080 Ry :2P 001: 2P -50.029156703 Ry :3S 001: 3S -5.913883036 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.520 0.000 0.000 264.520 :1S 002: 1S -860.156887632 Ry :2S 002: 2S -108.289589806 Ry :2PP002: 2P* -96.646097049 Ry :2P 002: 2P -93.958818940 Ry :3S 002: 3S -13.047694280 Ry :3PP002: 3P* -9.136703847 Ry :3P 002: 3P -8.767691971 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255806343 Ry :2S 003: 2S -29.454280150 Ry :2PP003: 2P* -23.783520672 Ry :2P 003: 2P -23.512451381 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009776 0.000000 14883.071247 14889.081023 :RTO002: 2 39.350832 0.000000 34991.528801 35030.879633 :RTO003: 3 61.081847 0.000000 6037.130246 6098.212093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000513 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000693 :DIS : CHARGE DISTANCE ( 0.0004764 for atom 1 spin 1) 0.0002249 :BIG check (qbig,qrms,qtot) 0.159D-03 0.215D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01685 DISTAN 0.0001165 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002173 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9736 Expected 0.1083 Next 0.0957 All 0.9744 :INFO : Bounds 0.580D-01 0.200D+00 0.104D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.898 RED 0.974 PRED 0.108 NEXT 0.096 :INFO : DMIXM and Projections 0.580D-01 0.957D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.128D-03 ANGLE= 73.2 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.589D-03 ANGLE= 98.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902010 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.773 0.000 0.000 -84.773 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.773 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.773000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 2.01119 *10**21 V / m**2 V20 TOT/SRF= 1.74174 -0.02460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00559 0.00000 0.00000 -1.00559 0.00000 0.00000 0.00000 -1.00559 0.00000 0.00000 -1.00559 0.00000 0.00000 0.00000 2.01119 0.00000 0.00000 2.01119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62606 *10**21 V / m**2 V20 TOT/SRF= 2.27424 0.00758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31303 0.00000 0.00000 -1.31303 0.00000 0.00000 0.00000 -1.31303 0.00000 0.00000 -1.31303 0.00000 0.00000 0.00000 2.62606 0.00000 0.00000 2.62606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82200 *10**21 V / m**2 V20 TOT/SRF= -0.71187 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41100 0.00000 0.00000 0.41100 0.00000 0.00000 0.00000 0.41100 0.00000 0.00000 0.41100 0.00000 0.00000 0.00000 -0.82200 0.00000 0.00000 -0.82200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.255 0.000 0.000 -349.255 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931164E-02 :DEN : DENSITY INTEGRALS = -6541.714598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74711 -0.08488 -0.66223 v5,v5c,v5x -0.74711 -0.08488 -0.66223 :VZERY:v0,v0c,v0x -1.76206 -0.99551 -0.76655 v5,v5c,v5x -1.76206 -0.99551 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250898 -3.4250898 -3.4187689 -3.4185977 -3.4185977 :EIG00006: -3.4173316 -2.4781693 -2.0548088 -2.0548088 -2.0546886 :EIG00011: -2.0546886 -2.0546310 -2.0537654 -2.0533555 -2.0533182 :EIG00016: -2.0525110 -2.0522512 -1.0824758 -1.0824758 -1.0812532 :EIG00021: -0.3962040 -0.2535450 0.0990956 0.2383802 0.2509868 :EIG00026: 0.2509868 0.3007857 0.3412952 0.3412952 0.4097735 :EIG00031: 0.4166868 0.4629618 0.4817899 0.4817899 0.5103995 :EIG00036: 0.6163437 0.6657639 0.6657639 0.7163333 0.7707566 :EIG00041: 0.8424953 0.8548138 0.8591384 0.8878022 0.8878022 :EIG00046: 0.9090321 1.1133177 1.1964830 1.1964830 1.2130255 :EIG00051: 1.2539262 1.2539262 1.4579264 1.4732154 1.4738615 :EIG00056: 1.4738615 1.4877090 1.5587218 1.6444096 1.6869327 :EIG00061: 1.8240634 1.8338925 1.8985646 1.8985646 1.9211218 :EIG00066: 1.9211218 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282433 2.00000000 :BAN00027: 27 0.263165 0.309408 2.00000000 :BAN00028: 28 0.294308 0.341302 2.00000000 :BAN00029: 29 0.314181 0.374291 2.00000000 :BAN00030: 30 0.349228 0.414300 2.00000000 :BAN00031: 31 0.353570 0.463086 2.00000000 :BAN00032: 32 0.396276 0.470930 2.00000000 :BAN00033: 33 0.402992 0.485118 1.96455310 :BAN00034: 34 0.427697 0.515602 1.74954904 :BAN00035: 35 0.441779 0.567822 0.27597603 :BAN00036: 36 0.465465 0.631854 0.00992183 :BAN00037: 37 0.529130 0.673326 0.00000000 :BAN00038: 38 0.534058 0.737312 0.00000000 :BAN00039: 39 0.675738 0.800627 0.00000000 :BAN00040: 40 0.728030 0.839302 0.00000000 :BAN00041: 41 0.789208 0.889477 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2482 1.2962 1.1667 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.935640 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5002 0.2532 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.656351 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774801 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721934210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318271437 Ry :2S 001: 2S -59.244578455 Ry :2PP001: 2P* -50.946577753 Ry :2P 001: 2P -50.029173282 Ry :3S 001: 3S -5.913886193 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.498 0.000 0.000 264.498 :1S 002: 1S -860.156874405 Ry :2S 002: 2S -108.289578501 Ry :2PP002: 2P* -96.646085460 Ry :2P 002: 2P -93.958807389 Ry :3S 002: 3S -13.047685208 Ry :3PP002: 3P* -9.136694819 Ry :3P 002: 3P -8.767682990 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255812308 Ry :2S 003: 2S -29.454290524 Ry :2PP003: 2P* -23.783530583 Ry :2P 003: 2P -23.512461321 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009757 0.000000 14883.071612 14889.081369 :RTO002: 2 39.350650 0.000000 34991.528421 35030.879071 :RTO003: 3 61.081929 0.000000 6037.130182 6098.212111 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902010 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000839 :DIS : CHARGE DISTANCE ( 0.0004942 for atom 1 spin 1) 0.0002378 :BIG check (qbig,qrms,qtot) 0.165D-03 0.224D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0001148 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002190 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 0.9967 Expected 0.0957 Next 0.0931 All 1.0068 :INFO : Bounds 0.576D-01 0.200D+00 0.107D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 3.882 RED 0.997 PRED 0.096 NEXT 0.093 :INFO : DMIXM and Projections 0.576D-01 0.931D-01 :DIRP : |BROYD|= 0.551D-04 |PRATT|= 0.125D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.589D-03 ANGLE= 98.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902025 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.757 0.000 0.000 -84.757 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.757 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.757000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 2.01074 *10**21 V / m**2 V20 TOT/SRF= 1.74135 -0.02461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00537 0.00000 0.00000 -1.00537 0.00000 0.00000 0.00000 -1.00537 0.00000 0.00000 -1.00537 0.00000 0.00000 0.00000 2.01074 0.00000 0.00000 2.01074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62726 *10**21 V / m**2 V20 TOT/SRF= 2.27527 0.00758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31363 0.00000 0.00000 -1.31363 0.00000 0.00000 0.00000 -1.31363 0.00000 0.00000 -1.31363 0.00000 0.00000 0.00000 2.62726 0.00000 0.00000 2.62726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82176 *10**21 V / m**2 V20 TOT/SRF= -0.71167 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41088 0.00000 0.00000 0.41088 0.00000 0.00000 0.00000 0.41088 0.00000 0.00000 0.41088 0.00000 0.00000 0.00000 -0.82176 0.00000 0.00000 -0.82176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.254 0.000 0.000 -349.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340619E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340619E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931028E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931028E-02 :DEN : DENSITY INTEGRALS = -6541.714637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74711 -0.08488 -0.66223 v5,v5c,v5x -0.74711 -0.08488 -0.66223 :VZERY:v0,v0c,v0x -1.76206 -0.99551 -0.76655 v5,v5c,v5x -1.76206 -0.99551 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250915 -3.4250915 -3.4187688 -3.4185994 -3.4185994 :EIG00006: -3.4173316 -2.4781693 -2.0548083 -2.0548083 -2.0546882 :EIG00011: -2.0546882 -2.0546307 -2.0537651 -2.0533546 -2.0533173 :EIG00016: -2.0525101 -2.0522503 -1.0824756 -1.0824756 -1.0812533 :EIG00021: -0.3962050 -0.2535458 0.0990941 0.2383782 0.2509860 :EIG00026: 0.2509860 0.3007832 0.3412943 0.3412943 0.4097732 :EIG00031: 0.4166866 0.4629597 0.4817890 0.4817890 0.5103973 :EIG00036: 0.6163444 0.6657637 0.6657637 0.7163329 0.7707554 :EIG00041: 0.8424959 0.8548128 0.8591384 0.8878020 0.8878020 :EIG00046: 0.9090315 1.1133179 1.1964818 1.1964818 1.2130244 :EIG00051: 1.2539253 1.2539253 1.4579254 1.4732152 1.4738610 :EIG00056: 1.4738610 1.4877083 1.5587209 1.6444095 1.6869330 :EIG00061: 1.8240632 1.8338917 1.8985639 1.8985639 1.9211214 :EIG00066: 1.9211214 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250986 0.282432 2.00000000 :BAN00027: 27 0.263163 0.309406 2.00000000 :BAN00028: 28 0.294307 0.341300 2.00000000 :BAN00029: 29 0.314180 0.374289 2.00000000 :BAN00030: 30 0.349226 0.414300 2.00000000 :BAN00031: 31 0.353568 0.463084 2.00000000 :BAN00032: 32 0.396275 0.470929 2.00000000 :BAN00033: 33 0.402990 0.485117 1.96455459 :BAN00034: 34 0.427696 0.515602 1.74954726 :BAN00035: 35 0.441778 0.567821 0.27597515 :BAN00036: 36 0.465464 0.631855 0.00992299 :BAN00037: 37 0.529128 0.673326 0.00000000 :BAN00038: 38 0.534057 0.737311 0.00000000 :BAN00039: 39 0.675737 0.800627 0.00000000 :BAN00040: 40 0.728030 0.839302 0.00000000 :BAN00041: 41 0.789208 0.889477 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1343 4.3331 0.0000 1.2482 1.2962 1.1667 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1437 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.936148 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5002 0.2531 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.656268 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774786 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721966910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318269293 Ry :2S 001: 2S -59.244577621 Ry :2PP001: 2P* -50.946576742 Ry :2P 001: 2P -50.029172287 Ry :3S 001: 3S -5.913887240 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.495 0.000 0.000 264.495 :1S 002: 1S -860.156871961 Ry :2S 002: 2S -108.289576601 Ry :2PP002: 2P* -96.646083467 Ry :2P 002: 2P -93.958805409 Ry :3S 002: 3S -13.047684474 Ry :3PP002: 3P* -9.136694103 Ry :3P 002: 3P -8.767682298 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255812115 Ry :2S 003: 2S -29.454290885 Ry :2PP003: 2P* -23.783530893 Ry :2P 003: 2P -23.512461633 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009769 0.000000 14883.071565 14889.081334 :RTO002: 2 39.350647 0.000000 34991.528327 35030.878974 :RTO003: 3 61.081931 0.000000 6037.130178 6098.212109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294139 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902025 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000594 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0004912 for atom 1 spin 1) 0.0002363 :BIG check (qbig,qrms,qtot) 0.164D-03 0.223D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01675 DISTAN 0.0001127 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002190 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.9910 Expected 0.0931 Next 0.2596 All 0.9993 :INFO : Bounds 0.576D-01 0.200D+00 0.385D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 0.991 PRED 0.093 NEXT 0.260 :INFO : DMIXM and Projections 0.576D-01 0.260D+00 :DIRP : |BROYD|= 0.204D-02 |PRATT|= 0.132D-03 ANGLE= 40.0 DEGREES :DIRB : |BROYD|= 0.661D-02 |PRATT|= 0.591D-03 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903043 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.759 0.000 0.000 -84.759 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.759 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.759000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.95934 *10**21 V / m**2 V20 TOT/SRF= 1.69684 -0.02497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97967 0.00000 0.00000 -0.97967 0.00000 0.00000 0.00000 -0.97967 0.00000 0.00000 -0.97967 0.00000 0.00000 0.00000 1.95934 0.00000 0.00000 1.95934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64729 *10**21 V / m**2 V20 TOT/SRF= 2.29262 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32364 0.00000 0.00000 -1.32364 0.00000 0.00000 0.00000 -1.32364 0.00000 0.00000 -1.32364 0.00000 0.00000 0.00000 2.64729 0.00000 0.00000 2.64729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.81491 *10**21 V / m**2 V20 TOT/SRF= -0.70574 -0.04040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40746 0.00000 0.00000 0.40746 0.00000 0.00000 0.00000 0.40746 0.00000 0.00000 0.40746 0.00000 0.00000 0.00000 -0.81491 0.00000 0.00000 -0.81491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.385 0.000 0.000 -349.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927038E-02 :DEN : DENSITY INTEGRALS = -6541.717541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74704 -0.08479 -0.66225 v5,v5c,v5x -0.74704 -0.08479 -0.66225 :VZERY:v0,v0c,v0x -1.76198 -0.99544 -0.76655 v5,v5c,v5x -1.76198 -0.99544 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251537 -3.4251537 -3.4186611 -3.4186611 -3.4186163 :EIG00006: -3.4171787 -2.4781475 -2.0547964 -2.0547964 -2.0546763 :EIG00011: -2.0546763 -2.0546213 -2.0537557 -2.0533323 -2.0532949 :EIG00016: -2.0524884 -2.0522287 -1.0824443 -1.0824443 -1.0812445 :EIG00021: -0.3962411 -0.2535734 0.0990591 0.2382830 0.2509938 :EIG00026: 0.2509938 0.3006762 0.3412836 0.3412836 0.4098387 :EIG00031: 0.4167636 0.4628514 0.4817984 0.4817984 0.5103064 :EIG00036: 0.6163876 0.6657968 0.6657968 0.7163157 0.7707168 :EIG00041: 0.8425356 0.8547593 0.8591503 0.8878037 0.8878037 :EIG00046: 0.9090398 1.1133460 1.1964355 1.1964355 1.2130023 :EIG00051: 1.2538971 1.2538971 1.4578976 1.4732042 1.4738568 :EIG00056: 1.4738568 1.4876676 1.5586902 1.6444051 1.6869678 :EIG00061: 1.8240510 1.8338499 1.8985359 1.8985359 1.9211104 :EIG00066: 1.9211104 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250994 0.282403 2.00000000 :BAN00027: 27 0.263078 0.309308 2.00000000 :BAN00028: 28 0.294277 0.341284 2.00000000 :BAN00029: 29 0.314125 0.374232 2.00000000 :BAN00030: 30 0.349176 0.414373 2.00000000 :BAN00031: 31 0.353551 0.462975 2.00000000 :BAN00032: 32 0.396256 0.470902 2.00000000 :BAN00033: 33 0.402980 0.485129 1.96459446 :BAN00034: 34 0.427729 0.515640 1.74929515 :BAN00035: 35 0.441810 0.567820 0.27603427 :BAN00036: 36 0.465433 0.631902 0.01005854 :BAN00037: 37 0.529121 0.673358 0.00000000 :BAN00038: 38 0.534045 0.737264 0.00000000 :BAN00039: 39 0.675711 0.800626 0.00000000 :BAN00040: 40 0.728058 0.839298 0.00000000 :BAN00041: 41 0.789224 0.889485 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2477 1.2970 1.1670 2.5101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2184 0.3980 0.2527 6.1435 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.004340 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5002 0.2531 0.0646 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.654549 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279848 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2858 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.773745 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721975025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9456441054 = 26.2689793559 sum_i Sigma_oo(i)*n(i)/2= 82.5161712337 *n/2= 82.545865577 :EORB -0.676220143058 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318164978 Ry :2S 001: 2S -59.244481457 Ry :2PP001: 2P* -50.946478368 Ry :2P 001: 2P -50.029074137 Ry :3S 001: 3S -5.913871378 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.345 0.000 0.000 264.345 :1S 002: 1S -860.156834499 Ry :2S 002: 2S -108.289549417 Ry :2PP002: 2P* -96.646054965 Ry :2P 002: 2P -93.958777088 Ry :3S 002: 3S -13.047666000 Ry :3PP002: 3P* -9.136675984 Ry :3P 002: 3P -8.767664407 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255811249 Ry :2S 003: 2S -29.454290581 Ry :2PP003: 2P* -23.783530791 Ry :2P 003: 2P -23.512461513 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010262 0.000000 14883.070794 14889.081056 :RTO002: 2 39.350264 0.000000 34991.526045 35030.876309 :RTO003: 3 61.081957 0.000000 6037.130260 6098.212217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294222 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903043 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000780 :DIS : CHARGE DISTANCE ( 0.0001158 for atom 2 spin 1) 0.0001003 :BIG check (qbig,qrms,qtot) 0.386D-04 0.717D-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 10.01590 DISTAN 0.0000552 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000474 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.3787 Expected 0.2596 Next 0.9936 All 0.2354 :INFO : Bounds 0.115D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.930 RED 0.379 PRED 0.260 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.106D-03 ANGLE= 13.5 DEGREES :DIRB : |BROYD|= 0.252D-03 |PRATT|= 0.242D-03 ANGLE= 12.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902916 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.040 0.000 0.000 -85.040 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.040 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.040000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.95761 *10**21 V / m**2 V20 TOT/SRF= 1.69534 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97881 0.00000 0.00000 -0.97881 0.00000 0.00000 0.00000 -0.97881 0.00000 0.00000 -0.97881 0.00000 0.00000 0.00000 1.95761 0.00000 0.00000 1.95761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64723 *10**21 V / m**2 V20 TOT/SRF= 2.29257 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32362 0.00000 0.00000 -1.32362 0.00000 0.00000 0.00000 -1.32362 0.00000 0.00000 -1.32362 0.00000 0.00000 0.00000 2.64723 0.00000 0.00000 2.64723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.81537 *10**21 V / m**2 V20 TOT/SRF= -0.70613 -0.04041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40768 0.00000 0.00000 0.40768 0.00000 0.00000 0.00000 0.40768 0.00000 0.00000 0.40768 0.00000 0.00000 0.00000 -0.81537 0.00000 0.00000 -0.81537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.468 0.000 0.000 -349.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337426E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927352E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927352E-02 :DEN : DENSITY INTEGRALS = -6541.716961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74703 -0.08478 -0.66225 v5,v5c,v5x -0.74703 -0.08478 -0.66225 :VZERY:v0,v0c,v0x -1.76198 -0.99543 -0.76655 v5,v5c,v5x -1.76198 -0.99543 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251563 -3.4251563 -3.4186637 -3.4186637 -3.4186087 :EIG00006: -3.4171711 -2.4781353 -2.0548087 -2.0548087 -2.0546886 :EIG00011: -2.0546886 -2.0546335 -2.0537679 -2.0533446 -2.0533072 :EIG00016: -2.0525008 -2.0522411 -1.0824329 -1.0824329 -1.0812325 :EIG00021: -0.3962436 -0.2535766 0.0990588 0.2382794 0.2509941 :EIG00026: 0.2509941 0.3006713 0.3412827 0.3412827 0.4098434 :EIG00031: 0.4167685 0.4628469 0.4817998 0.4817998 0.5103018 :EIG00036: 0.6163949 0.6657985 0.6657985 0.7163171 0.7707148 :EIG00041: 0.8425446 0.8547584 0.8591583 0.8878112 0.8878112 :EIG00046: 0.9090410 1.1133515 1.1964340 1.1964340 1.2130035 :EIG00051: 1.2538971 1.2538971 1.4578990 1.4732042 1.4738590 :EIG00056: 1.4738590 1.4876682 1.5586898 1.6444069 1.6869760 :EIG00061: 1.8240537 1.8338520 1.8985375 1.8985375 1.9211139 :EIG00066: 1.9211139 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250994 0.282402 2.00000000 :BAN00027: 27 0.263075 0.309304 2.00000000 :BAN00028: 28 0.294276 0.341283 2.00000000 :BAN00029: 29 0.314123 0.374229 2.00000000 :BAN00030: 30 0.349174 0.414378 2.00000000 :BAN00031: 31 0.353552 0.462971 2.00000000 :BAN00032: 32 0.396256 0.470903 2.00000000 :BAN00033: 33 0.402980 0.485130 1.96459989 :BAN00034: 34 0.427731 0.515643 1.74929157 :BAN00035: 35 0.441812 0.567821 0.27603963 :BAN00036: 36 0.465432 0.631910 0.01006891 :BAN00037: 37 0.529120 0.673360 0.00000000 :BAN00038: 38 0.534045 0.737262 0.00000000 :BAN00039: 39 0.675710 0.800630 0.00000000 :BAN00040: 40 0.728065 0.839302 0.00000000 :BAN00041: 41 0.789228 0.889492 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2216 0.0310 2.1343 4.3333 0.0000 1.2475 1.2963 1.1684 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2522 6.1432 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.033169 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.633211 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279807 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1001 0.2646 0.2858 0.3347 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774670 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723111617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318165373 Ry :2S 001: 2S -59.244479809 Ry :2PP001: 2P* -50.946476934 Ry :2P 001: 2P -50.029072685 Ry :3S 001: 3S -5.913870355 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.364 0.000 0.000 264.364 :1S 002: 1S -860.156857141 Ry :2S 002: 2S -108.289569292 Ry :2PP002: 2P* -96.646075333 Ry :2P 002: 2P -93.958797390 Ry :3S 002: 3S -13.047679109 Ry :3PP002: 3P* -9.136688985 Ry :3P 002: 3P -8.767677263 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255792480 Ry :2S 003: 2S -29.454273115 Ry :2PP003: 2P* -23.783513140 Ry :2P 003: 2P -23.512443874 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008499 0.000000 14883.070677 14889.079176 :RTO002: 2 39.349861 0.000000 34991.526382 35030.876244 :RTO003: 3 61.081652 0.000000 6037.130217 6098.211869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775897 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902466 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902916 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000459 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000866 :DIS : CHARGE DISTANCE ( 0.0005676 for atom 1 spin 1) 0.0002627 :BIG check (qbig,qrms,qtot) 0.189D-03 0.256D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01594 DISTAN 0.0000797 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001521 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 2.4886 Expected 0.9936 Next 0.3184 All 2.9505 :INFO : Bounds 0.503D-01 0.200D+00 0.314D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.946 RED 2.489 PRED 0.994 NEXT 0.318 :INFO : DMIXM and Projections 0.503D-01 0.318D+00 :DIRP : |BROYD|= 0.681D-04 |PRATT|= 0.771D-04 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.358D-03 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.104 0.000 0.000 -85.104 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.104 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.104000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.95893 *10**21 V / m**2 V20 TOT/SRF= 1.69648 -0.02498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97946 0.00000 0.00000 -0.97946 0.00000 0.00000 0.00000 -0.97946 0.00000 0.00000 -0.97946 0.00000 0.00000 0.00000 1.95893 0.00000 0.00000 1.95893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64695 *10**21 V / m**2 V20 TOT/SRF= 2.29232 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32347 0.00000 0.00000 -1.32347 0.00000 0.00000 0.00000 -1.32347 0.00000 0.00000 -1.32347 0.00000 0.00000 0.00000 2.64695 0.00000 0.00000 2.64695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.81528 *10**21 V / m**2 V20 TOT/SRF= -0.70606 -0.04041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40764 0.00000 0.00000 0.40764 0.00000 0.00000 0.00000 0.40764 0.00000 0.00000 0.40764 0.00000 0.00000 0.00000 -0.81528 0.00000 0.00000 -0.81528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.390 0.000 0.000 -349.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927211E-02 :DEN : DENSITY INTEGRALS = -6541.716763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74704 -0.08479 -0.66225 v5,v5c,v5x -0.74704 -0.08479 -0.66225 :VZERY:v0,v0c,v0x -1.76198 -0.99543 -0.76655 v5,v5c,v5x -1.76198 -0.99543 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251599 -3.4251599 -3.4186673 -3.4186673 -3.4186177 :EIG00006: -3.4171801 -2.4781437 -2.0548032 -2.0548032 -2.0546831 :EIG00011: -2.0546831 -2.0546280 -2.0537624 -2.0533392 -2.0533018 :EIG00016: -2.0524954 -2.0522357 -1.0824410 -1.0824410 -1.0812404 :EIG00021: -0.3962424 -0.2535751 0.0990582 0.2382796 0.2509918 :EIG00026: 0.2509918 0.3006710 0.3412817 0.3412817 0.4098377 :EIG00031: 0.4167623 0.4628453 0.4817963 0.4817963 0.5103000 :EIG00036: 0.6163890 0.6657952 0.6657952 0.7163155 0.7707148 :EIG00041: 0.8425376 0.8547571 0.8591523 0.8878057 0.8878057 :EIG00046: 0.9090389 1.1133472 1.1964342 1.1964342 1.2130018 :EIG00051: 1.2538963 1.2538963 1.4578975 1.4732036 1.4738564 :EIG00056: 1.4738564 1.4876669 1.5586885 1.6444046 1.6869697 :EIG00061: 1.8240512 1.8338499 1.8985356 1.8985356 1.9211107 :EIG00066: 1.9211107 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250992 0.282401 2.00000000 :BAN00027: 27 0.263075 0.309303 2.00000000 :BAN00028: 28 0.294275 0.341282 2.00000000 :BAN00029: 29 0.314122 0.374227 2.00000000 :BAN00030: 30 0.349173 0.414372 2.00000000 :BAN00031: 31 0.353549 0.462969 2.00000000 :BAN00032: 32 0.396253 0.470901 2.00000000 :BAN00033: 33 0.402977 0.485127 1.96459716 :BAN00034: 34 0.427726 0.515639 1.74929124 :BAN00035: 35 0.441807 0.567818 0.27603664 :BAN00036: 36 0.465431 0.631903 0.01005686 :BAN00037: 37 0.529117 0.673357 0.00000000 :BAN00038: 38 0.534041 0.737262 0.00000000 :BAN00039: 39 0.675709 0.800626 0.00000000 :BAN00040: 40 0.728059 0.839298 0.00000000 :BAN00041: 41 0.789224 0.889486 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2216 0.0310 2.1343 4.3333 0.0000 1.2475 1.2963 1.1684 2.5095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2522 6.1433 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.031471 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.633363 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279814 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2646 0.2858 0.3347 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774667 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723176199 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318179207 Ry :2S 001: 2S -59.244492313 Ry :2PP001: 2P* -50.946489715 Ry :2P 001: 2P -50.029085439 Ry :3S 001: 3S -5.913876236 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.331 0.000 0.000 264.331 :1S 002: 1S -860.156848720 Ry :2S 002: 2S -108.289561829 Ry :2PP002: 2P* -96.646067719 Ry :2P 002: 2P -93.958789796 Ry :3S 002: 3S -13.047673315 Ry :3PP002: 3P* -9.136683227 Ry :3P 002: 3P -8.767671543 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255802585 Ry :2S 003: 2S -29.454283296 Ry :2PP003: 2P* -23.783523333 Ry :2P 003: 2P -23.512454067 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008478 0.000000 14883.070957 14889.079436 :RTO002: 2 39.349746 0.000000 34991.526190 35030.875936 :RTO003: 3 61.081715 0.000000 6037.130234 6098.211950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000907 :DIS : CHARGE DISTANCE ( 0.0005272 for atom 1 spin 1) 0.0002533 :BIG check (qbig,qrms,qtot) 0.176D-03 0.239D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01590 DISTAN 0.0000789 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001446 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.9705 Expected 0.3184 Next 0.2567 All 0.9524 :INFO : Bounds 0.528D-01 0.200D+00 0.390D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.944 RED 0.971 PRED 0.318 NEXT 0.257 :INFO : DMIXM and Projections 0.528D-01 0.257D+00 :DIRP : |BROYD|= 0.614D-03 |PRATT|= 0.801D-04 ANGLE= 111.3 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.358D-03 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902612 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987248 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.059 0.000 0.000 -85.059 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.059 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.95529 *10**21 V / m**2 V20 TOT/SRF= 1.69333 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97765 0.00000 0.00000 -0.97765 0.00000 0.00000 0.00000 -0.97765 0.00000 0.00000 -0.97765 0.00000 0.00000 0.00000 1.95529 0.00000 0.00000 1.95529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.65105 *10**21 V / m**2 V20 TOT/SRF= 2.29588 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32552 0.00000 0.00000 -1.32552 0.00000 0.00000 0.00000 -1.32552 0.00000 0.00000 -1.32552 0.00000 0.00000 0.00000 2.65105 0.00000 0.00000 2.65105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81633 *10**21 V / m**2 V20 TOT/SRF= -0.70696 -0.04044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40817 0.00000 0.00000 0.40817 0.00000 0.00000 0.00000 0.40817 0.00000 0.00000 0.40817 0.00000 0.00000 0.00000 -0.81633 0.00000 0.00000 -0.81633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.728 0.000 0.000 -349.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928813E-02 :DEN : DENSITY INTEGRALS = -6541.717929 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74703 -0.08479 -0.66224 v5,v5c,v5x -0.74703 -0.08479 -0.66224 :VZERY:v0,v0c,v0x -1.76199 -0.99543 -0.76656 v5,v5c,v5x -1.76199 -0.99543 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251340 -3.4251340 -3.4186412 -3.4186412 -3.4185700 :EIG00006: -3.4171323 -2.4781170 -2.0548237 -2.0548237 -2.0547036 :EIG00011: -2.0547036 -2.0546487 -2.0537831 -2.0533576 -2.0533202 :EIG00016: -2.0525142 -2.0522544 -1.0824173 -1.0824173 -1.0812116 :EIG00021: -0.3962441 -0.2535773 0.0990604 0.2382855 0.2510094 :EIG00026: 0.2510094 0.3006803 0.3412924 0.3412924 0.4098703 :EIG00031: 0.4167997 0.4628639 0.4818185 0.4818185 0.5103162 :EIG00036: 0.6164087 0.6658129 0.6658129 0.7163247 0.7707177 :EIG00041: 0.8425563 0.8547701 0.8591737 0.8878248 0.8878248 :EIG00046: 0.9090541 1.1133672 1.1964362 1.1964362 1.2130093 :EIG00051: 1.2538999 1.2538999 1.4579055 1.4732099 1.4738693 :EIG00056: 1.4738693 1.4876750 1.5586979 1.6444168 1.6869924 :EIG00061: 1.8240683 1.8338621 1.8985420 1.8985420 1.9211269 :EIG00066: 1.9211269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251009 0.282409 2.00000000 :BAN00027: 27 0.263081 0.309314 2.00000000 :BAN00028: 28 0.294285 0.341292 2.00000000 :BAN00029: 29 0.314132 0.374244 2.00000000 :BAN00030: 30 0.349187 0.414408 2.00000000 :BAN00031: 31 0.353568 0.462988 2.00000000 :BAN00032: 32 0.396273 0.470912 2.00000000 :BAN00033: 33 0.403002 0.485149 1.96459536 :BAN00034: 34 0.427754 0.515662 1.74925839 :BAN00035: 35 0.441838 0.567837 0.27603079 :BAN00036: 36 0.465437 0.631925 0.01011546 :BAN00037: 37 0.529140 0.673375 0.00000000 :BAN00038: 38 0.534064 0.737267 0.00000000 :BAN00039: 39 0.675716 0.800645 0.00000000 :BAN00040: 40 0.728078 0.839313 0.00000000 :BAN00041: 41 0.789239 0.889505 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56688 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2215 0.0310 2.1343 4.3333 0.0000 1.2474 1.2963 1.1685 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1431 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.038290 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.632134 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279814 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2646 0.2858 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774810 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722589728 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318136747 Ry :2S 001: 2S -59.244444358 Ry :2PP001: 2P* -50.946442181 Ry :2P 001: 2P -50.029037875 Ry :3S 001: 3S -5.913840956 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.462 0.000 0.000 264.462 :1S 002: 1S -860.156879951 Ry :2S 002: 2S -108.289589615 Ry :2PP002: 2P* -96.646096041 Ry :2P 002: 2P -93.958818044 Ry :3S 002: 3S -13.047694404 Ry :3PP002: 3P* -9.136704136 Ry :3P 002: 3P -8.767692284 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255751734 Ry :2S 003: 2S -29.454240642 Ry :2PP003: 2P* -23.783479661 Ry :2P 003: 2P -23.512410460 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008535 0.000000 14883.069777 14889.078311 :RTO002: 2 39.350202 0.000000 34991.526961 35030.877162 :RTO003: 3 61.081493 0.000000 6037.129983 6098.211476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902612 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0007493 for atom 1 spin 1) 0.0003348 :BIG check (qbig,qrms,qtot) 0.250D-03 0.337D-03 0.335D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01617 DISTAN 0.0000988 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001959 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 1.3044 Expected 0.2567 Next 0.1777 All 1.3501 :INFO : Bounds 0.391D-01 0.200D+00 0.563D+00 0.391D-01 :DIRM : MEMORY 8/8 RESCALE 3.956 RED 1.304 PRED 0.257 NEXT 0.178 :INFO : DMIXM and Projections 0.391D-01 0.178D+00 :DIRP : |BROYD|= 0.441D-03 |PRATT|= 0.745D-04 ANGLE= 140.7 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.358D-03 ANGLE= 128.8 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902572 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987215 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 85.266 0.000 0.000 -85.266 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.266 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.266000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.95211 *10**21 V / m**2 V20 TOT/SRF= 1.69057 -0.02520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97605 0.00000 0.00000 -0.97605 0.00000 0.00000 0.00000 -0.97605 0.00000 0.00000 -0.97605 0.00000 0.00000 0.00000 1.95211 0.00000 0.00000 1.95211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.65672 *10**21 V / m**2 V20 TOT/SRF= 2.30079 0.00787 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32836 0.00000 0.00000 -1.32836 0.00000 0.00000 0.00000 -1.32836 0.00000 0.00000 -1.32836 0.00000 0.00000 0.00000 2.65672 0.00000 0.00000 2.65672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.81633 *10**21 V / m**2 V20 TOT/SRF= -0.70696 -0.04046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40817 0.00000 0.00000 0.40817 0.00000 0.00000 0.00000 0.40817 0.00000 0.00000 0.40817 0.00000 0.00000 0.00000 -0.81633 0.00000 0.00000 -0.81633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.902 0.000 0.000 -349.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929633E-02 :DEN : DENSITY INTEGRALS = -6541.719599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99542 -0.99542 :VZERO:v0,v0c,v0x -0.74703 -0.08479 -0.66224 v5,v5c,v5x -0.74703 -0.08479 -0.66224 :VZERY:v0,v0c,v0x -1.76199 -0.99542 -0.76657 v5,v5c,v5x -1.76199 -0.99542 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251183 -3.4251183 -3.4186253 -3.4186253 -3.4185372 :EIG00006: -3.4170995 -2.4781121 -2.0548198 -2.0548198 -2.0546997 :EIG00011: -2.0546997 -2.0546453 -2.0537798 -2.0533510 -2.0533136 :EIG00016: -2.0525079 -2.0522482 -1.0824135 -1.0824135 -1.0812045 :EIG00021: -0.3962434 -0.2535754 0.0990597 0.2382875 0.2510220 :EIG00026: 0.2510220 0.3006838 0.3413008 0.3413008 0.4098920 :EIG00031: 0.4168255 0.4628742 0.4818327 0.4818327 0.5103245 :EIG00036: 0.6164169 0.6658258 0.6658258 0.7163297 0.7707203 :EIG00041: 0.8425599 0.8547778 0.8591803 0.8878293 0.8878293 :EIG00046: 0.9090643 1.1133777 1.1964369 1.1964369 1.2130121 :EIG00051: 1.2539007 1.2539007 1.4579084 1.4732152 1.4738758 :EIG00056: 1.4738758 1.4876782 1.5587031 1.6444236 1.6870012 :EIG00061: 1.8240785 1.8338662 1.8985424 1.8985424 1.9211344 :EIG00066: 1.9211344 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251022 0.282414 2.00000000 :BAN00027: 27 0.263083 0.309318 2.00000000 :BAN00028: 28 0.294291 0.341301 2.00000000 :BAN00029: 29 0.314138 0.374254 2.00000000 :BAN00030: 30 0.349195 0.414433 2.00000000 :BAN00031: 31 0.353580 0.462998 2.00000000 :BAN00032: 32 0.396286 0.470917 2.00000000 :BAN00033: 33 0.403018 0.485164 1.96459469 :BAN00034: 34 0.427772 0.515679 1.74922603 :BAN00035: 35 0.441858 0.567850 0.27602728 :BAN00036: 36 0.465442 0.631934 0.01015200 :BAN00037: 37 0.529154 0.673388 0.00000000 :BAN00038: 38 0.534078 0.737270 0.00000000 :BAN00039: 39 0.675721 0.800654 0.00000000 :BAN00040: 40 0.728084 0.839318 0.00000000 :BAN00041: 41 0.789246 0.889511 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97400 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2214 0.0310 2.1343 4.3333 0.0000 1.2473 1.2963 1.1685 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1430 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.043711 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.631125 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2858 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774864 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721946834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318113699 Ry :2S 001: 2S -59.244415565 Ry :2PP001: 2P* -50.946413988 Ry :2P 001: 2P -50.029009634 Ry :3S 001: 3S -5.913818104 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.530 0.000 0.000 264.530 :1S 002: 1S -860.156868558 Ry :2S 002: 2S -108.289580130 Ry :2PP002: 2P* -96.646086197 Ry :2P 002: 2P -93.958808247 Ry :3S 002: 3S -13.047689395 Ry :3PP002: 3P* -9.136699154 Ry :3P 002: 3P -8.767687379 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255733523 Ry :2S 003: 2S -29.454229363 Ry :2PP003: 2P* -23.783467594 Ry :2P 003: 2P -23.512398441 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008589 0.000000 14883.069069 14889.077658 :RTO002: 2 39.350260 0.000000 34991.526938 35030.877198 :RTO003: 3 61.081469 0.000000 6037.129801 6098.211269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808067 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902572 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000976 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0009055 for atom 1 spin 1) 0.0004079 :BIG check (qbig,qrms,qtot) 0.302D-03 0.407D-03 0.408D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01628 DISTAN 0.0001201 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002342 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 1.2055 Expected 0.1777 Next 0.1320 All 1.1963 :INFO : Bounds 0.327D-01 0.200D+00 0.757D+00 0.327D-01 :DIRM : MEMORY 8/8 RESCALE 3.965 RED 1.206 PRED 0.178 NEXT 0.132 :INFO : DMIXM and Projections 0.327D-01 0.132D+00 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.759D-04 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.358D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.372 0.000 0.000 -85.372 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.372 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.95516 *10**21 V / m**2 V20 TOT/SRF= 1.69322 -0.02511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97758 0.00000 0.00000 -0.97758 0.00000 0.00000 0.00000 -0.97758 0.00000 0.00000 -0.97758 0.00000 0.00000 0.00000 1.95516 0.00000 0.00000 1.95516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64954 *10**21 V / m**2 V20 TOT/SRF= 2.29457 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32477 0.00000 0.00000 -1.32477 0.00000 0.00000 0.00000 -1.32477 0.00000 0.00000 -1.32477 0.00000 0.00000 0.00000 2.64954 0.00000 0.00000 2.64954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81710 *10**21 V / m**2 V20 TOT/SRF= -0.70763 -0.04046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40855 0.00000 0.00000 0.40855 0.00000 0.00000 0.00000 0.40855 0.00000 0.00000 0.40855 0.00000 0.00000 0.00000 -0.81710 0.00000 0.00000 -0.81710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.721 0.000 0.000 -349.721 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158596E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158596E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338600E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929308E-02 :DEN : DENSITY INTEGRALS = -6541.716802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74703 -0.08479 -0.66224 v5,v5c,v5x -0.74703 -0.08479 -0.66224 :VZERY:v0,v0c,v0x -1.76199 -0.99543 -0.76656 v5,v5c,v5x -1.76199 -0.99543 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251352 -3.4251352 -3.4186424 -3.4186424 -3.4185656 :EIG00006: -3.4171279 -2.4781135 -2.0548387 -2.0548387 -2.0547186 :EIG00011: -2.0547186 -2.0546635 -2.0537980 -2.0533730 -2.0533356 :EIG00016: -2.0525296 -2.0522699 -1.0824152 -1.0824152 -1.0812070 :EIG00021: -0.3962460 -0.2535801 0.0990598 0.2382852 0.2510102 :EIG00026: 0.2510102 0.3006802 0.3412923 0.3412923 0.4098730 :EIG00031: 0.4168033 0.4628626 0.4818200 0.4818200 0.5103149 :EIG00036: 0.6164080 0.6658114 0.6658114 0.7163240 0.7707153 :EIG00041: 0.8425559 0.8547697 0.8591751 0.8878266 0.8878266 :EIG00046: 0.9090556 1.1133685 1.1964354 1.1964354 1.2130084 :EIG00051: 1.2538990 1.2538990 1.4579056 1.4732089 1.4738691 :EIG00056: 1.4738691 1.4876746 1.5586974 1.6444165 1.6869931 :EIG00061: 1.8240693 1.8338635 1.8985416 1.8985416 1.9211281 :EIG00066: 1.9211281 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251010 0.282407 2.00000000 :BAN00027: 27 0.263080 0.309314 2.00000000 :BAN00028: 28 0.294284 0.341292 2.00000000 :BAN00029: 29 0.314132 0.374245 2.00000000 :BAN00030: 30 0.349189 0.414411 2.00000000 :BAN00031: 31 0.353571 0.462987 2.00000000 :BAN00032: 32 0.396273 0.470912 2.00000000 :BAN00033: 33 0.403004 0.485151 1.96458925 :BAN00034: 34 0.427755 0.515663 1.74924267 :BAN00035: 35 0.441840 0.567837 0.27602827 :BAN00036: 36 0.465436 0.631924 0.01012094 :BAN00037: 37 0.529141 0.673374 0.00000000 :BAN00038: 38 0.534064 0.737265 0.00000000 :BAN00039: 39 0.675715 0.800646 0.00000000 :BAN00040: 40 0.728077 0.839313 0.00000000 :BAN00041: 41 0.789238 0.889507 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56688 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2215 0.0310 2.1343 4.3333 0.0000 1.2474 1.2963 1.1685 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1431 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.040069 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.632101 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2646 0.2858 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722857902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318149375 Ry :2S 001: 2S -59.244452416 Ry :2PP001: 2P* -50.946450909 Ry :2P 001: 2P -50.029046541 Ry :3S 001: 3S -5.913840576 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.435 0.000 0.000 264.435 :1S 002: 1S -860.156908895 Ry :2S 002: 2S -108.289615130 Ry :2PP002: 2P* -96.646122189 Ry :2P 002: 2P -93.958844107 Ry :3S 002: 3S -13.047710528 Ry :3PP002: 3P* -9.136720113 Ry :3P 002: 3P -8.767708060 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255737484 Ry :2S 003: 2S -29.454229895 Ry :2PP003: 2P* -23.783468486 Ry :2P 003: 2P -23.512399313 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008497 0.000000 14883.069989 14889.078486 :RTO002: 2 39.350350 0.000000 34991.527243 35030.877594 :RTO003: 3 61.081431 0.000000 6037.129919 6098.211349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007477 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DIS : CHARGE DISTANCE ( 0.0007477 for atom 1 spin 1) 0.0003363 :BIG check (qbig,qrms,qtot) 0.249D-03 0.336D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01617 DISTAN 0.0000988 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001946 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.8266 Expected 0.1320 Next 0.1566 All 0.8305 :INFO : Bounds 0.394D-01 0.200D+00 0.639D+00 0.394D-01 :DIRM : MEMORY 8/8 RESCALE 3.976 RED 0.827 PRED 0.132 NEXT 0.157 :INFO : DMIXM and Projections 0.394D-01 0.157D+00 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.754D-04 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.496D-03 |PRATT|= 0.358D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987210 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 85.286 0.000 0.000 -85.286 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.286 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.286000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.95612 *10**21 V / m**2 V20 TOT/SRF= 1.69405 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97806 0.00000 0.00000 -0.97806 0.00000 0.00000 0.00000 -0.97806 0.00000 0.00000 -0.97806 0.00000 0.00000 0.00000 1.95612 0.00000 0.00000 1.95612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64726 *10**21 V / m**2 V20 TOT/SRF= 2.29260 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32363 0.00000 0.00000 -1.32363 0.00000 0.00000 0.00000 -1.32363 0.00000 0.00000 -1.32363 0.00000 0.00000 0.00000 2.64726 0.00000 0.00000 2.64726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.81747 *10**21 V / m**2 V20 TOT/SRF= -0.70795 -0.04047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40873 0.00000 0.00000 0.40873 0.00000 0.00000 0.00000 0.40873 0.00000 0.00000 0.40873 0.00000 0.00000 0.00000 -0.81747 0.00000 0.00000 -0.81747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.617 0.000 0.000 -349.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929333E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929333E-02 :DEN : DENSITY INTEGRALS = -6541.715500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74704 -0.08480 -0.66224 v5,v5c,v5x -0.74704 -0.08480 -0.66224 :VZERY:v0,v0c,v0x -1.76198 -0.99543 -0.76656 v5,v5c,v5x -1.76198 -0.99543 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251456 -3.4251456 -3.4186529 -3.4186529 -3.4185769 :EIG00006: -3.4171393 -2.4781193 -2.0548440 -2.0548440 -2.0547239 :EIG00011: -2.0547239 -2.0546687 -2.0538031 -2.0533791 -2.0533417 :EIG00016: -2.0525356 -2.0522759 -1.0824214 -1.0824214 -1.0812122 :EIG00021: -0.3962468 -0.2535814 0.0990583 0.2382823 0.2510055 :EIG00026: 0.2510055 0.3006761 0.3412890 0.3412890 0.4098651 :EIG00031: 0.4167947 0.4628546 0.4818141 0.4818141 0.5103075 :EIG00036: 0.6164014 0.6658046 0.6658046 0.7163209 0.7707122 :EIG00041: 0.8425493 0.8547652 0.8591697 0.8878219 0.8878219 :EIG00046: 0.9090523 1.1133638 1.1964340 1.1964340 1.2130054 :EIG00051: 1.2538970 1.2538970 1.4579032 1.4732066 1.4738651 :EIG00056: 1.4738651 1.4876719 1.5586941 1.6444127 1.6869868 :EIG00061: 1.8240655 1.8338609 1.8985391 1.8985391 1.9211244 :EIG00066: 1.9211244 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251005 0.282404 2.00000000 :BAN00027: 27 0.263078 0.309310 2.00000000 :BAN00028: 28 0.294280 0.341289 2.00000000 :BAN00029: 29 0.314128 0.374239 2.00000000 :BAN00030: 30 0.349185 0.414403 2.00000000 :BAN00031: 31 0.353566 0.462979 2.00000000 :BAN00032: 32 0.396267 0.470907 2.00000000 :BAN00033: 33 0.402997 0.485145 1.96459152 :BAN00034: 34 0.427747 0.515656 1.74925594 :BAN00035: 35 0.441832 0.567831 0.27604169 :BAN00036: 36 0.465432 0.631917 0.01011084 :BAN00037: 37 0.529133 0.673367 0.00000000 :BAN00038: 38 0.534057 0.737261 0.00000000 :BAN00039: 39 0.675711 0.800641 0.00000000 :BAN00040: 40 0.728071 0.839308 0.00000000 :BAN00041: 41 0.789233 0.889501 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2215 0.0310 2.1343 4.3333 0.0000 1.2474 1.2963 1.1685 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1431 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.039762 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.632460 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2646 0.2858 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774858 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723266649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318175712 Ry :2S 001: 2S -59.244476260 Ry :2PP001: 2P* -50.946475249 Ry :2P 001: 2P -50.029070833 Ry :3S 001: 3S -5.913852178 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.369 0.000 0.000 264.369 :1S 002: 1S -860.156921309 Ry :2S 002: 2S -108.289626043 Ry :2PP002: 2P* -96.646133405 Ry :2P 002: 2P -93.958855282 Ry :3S 002: 3S -13.047716496 Ry :3PP002: 3P* -9.136726020 Ry :3P 002: 3P -8.767713865 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255740805 Ry :2S 003: 2S -29.454234144 Ry :2PP003: 2P* -23.783472633 Ry :2P 003: 2P -23.512403467 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008448 0.000000 14883.070529 14889.078977 :RTO002: 2 39.350321 0.000000 34991.527216 35030.877538 :RTO003: 3 61.081448 0.000000 6037.129930 6098.211378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006717 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000561 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000411 :DIS : CHARGE DISTANCE ( 0.0006717 for atom 1 spin 1) 0.0002994 :BIG check (qbig,qrms,qtot) 0.224D-03 0.302D-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 10.01609 DISTAN 0.0000920 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001757 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.9175 Expected 0.1566 Next 0.1104 All 0.9044 :INFO : Bounds 0.436D-01 0.200D+00 0.906D+00 0.436D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 0.918 PRED 0.157 NEXT 0.110 :INFO : DMIXM and Projections 0.436D-01 0.110D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.777D-04 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.469D-03 |PRATT|= 0.358D-03 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798293 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.248 0.000 0.000 -85.248 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.248 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.248000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.95562 *10**21 V / m**2 V20 TOT/SRF= 1.69362 -0.02509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97781 0.00000 0.00000 -0.97781 0.00000 0.00000 0.00000 -0.97781 0.00000 0.00000 -0.97781 0.00000 0.00000 0.00000 1.95562 0.00000 0.00000 1.95562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64634 *10**21 V / m**2 V20 TOT/SRF= 2.29179 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32317 0.00000 0.00000 -1.32317 0.00000 0.00000 0.00000 -1.32317 0.00000 0.00000 -1.32317 0.00000 0.00000 0.00000 2.64634 0.00000 0.00000 2.64634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81803 *10**21 V / m**2 V20 TOT/SRF= -0.70844 -0.04048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40902 0.00000 0.00000 0.40902 0.00000 0.00000 0.00000 0.40902 0.00000 0.00000 0.40902 0.00000 0.00000 0.00000 -0.81803 0.00000 0.00000 -0.81803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.639 0.000 0.000 -349.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930082E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930082E-02 :DEN : DENSITY INTEGRALS = -6541.715125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74703 -0.08480 -0.66224 v5,v5c,v5x -0.74703 -0.08480 -0.66224 :VZERY:v0,v0c,v0x -1.76199 -0.99543 -0.76656 v5,v5c,v5x -1.76199 -0.99543 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251587 -3.4251587 -3.4186660 -3.4186660 -3.4185843 :EIG00006: -3.4171467 -2.4781141 -2.0548447 -2.0548447 -2.0547246 :EIG00011: -2.0547246 -2.0546692 -2.0538037 -2.0533800 -2.0533426 :EIG00016: -2.0525366 -2.0522769 -1.0824167 -1.0824167 -1.0812062 :EIG00021: -0.3962462 -0.2535812 0.0990589 0.2382769 0.2510021 :EIG00026: 0.2510021 0.3006663 0.3412866 0.3412866 0.4098616 :EIG00031: 0.4167899 0.4628421 0.4818097 0.4818097 0.5102953 :EIG00036: 0.6164072 0.6658030 0.6658030 0.7163235 0.7707109 :EIG00041: 0.8425539 0.8547627 0.8591746 0.8878259 0.8878259 :EIG00046: 0.9090522 1.1133673 1.1964343 1.1964343 1.2130073 :EIG00051: 1.2538985 1.2538985 1.4579047 1.4732096 1.4738674 :EIG00056: 1.4738674 1.4876735 1.5586938 1.6444150 1.6869927 :EIG00061: 1.8240680 1.8338626 1.8985414 1.8985414 1.9211271 :EIG00066: 1.9211271 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251002 0.282403 2.00000000 :BAN00027: 27 0.263074 0.309300 2.00000000 :BAN00028: 28 0.294277 0.341287 2.00000000 :BAN00029: 29 0.314123 0.374230 2.00000000 :BAN00030: 30 0.349178 0.414398 2.00000000 :BAN00031: 31 0.353562 0.462966 2.00000000 :BAN00032: 32 0.396260 0.470908 2.00000000 :BAN00033: 33 0.402989 0.485140 1.96459937 :BAN00034: 34 0.427742 0.515654 1.74925448 :BAN00035: 35 0.441824 0.567827 0.27604580 :BAN00036: 36 0.465430 0.631922 0.01010036 :BAN00037: 37 0.529125 0.673366 0.00000000 :BAN00038: 38 0.534048 0.737259 0.00000000 :BAN00039: 39 0.675711 0.800642 0.00000000 :BAN00040: 40 0.728075 0.839310 0.00000000 :BAN00041: 41 0.789236 0.889505 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2216 0.0310 2.1343 4.3333 0.0000 1.2474 1.2964 1.1685 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1432 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.041410 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.632892 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279790 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1001 0.2646 0.2858 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774885 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723483629 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318184662 Ry :2S 001: 2S -59.244489542 Ry :2PP001: 2P* -50.946488027 Ry :2P 001: 2P -50.029083654 Ry :3S 001: 3S -5.913863922 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.337 0.000 0.000 264.337 :1S 002: 1S -860.156917520 Ry :2S 002: 2S -108.289622726 Ry :2PP002: 2P* -96.646129896 Ry :2P 002: 2P -93.958851798 Ry :3S 002: 3S -13.047717365 Ry :3PP002: 3P* -9.136726888 Ry :3P 002: 3P -8.767714801 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255736236 Ry :2S 003: 2S -29.454228365 Ry :2PP003: 2P* -23.783466960 Ry :2P 003: 2P -23.512397788 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008446 0.000000 14883.070377 14889.078823 :RTO002: 2 39.350358 0.000000 34991.527332 35030.877690 :RTO003: 3 61.081388 0.000000 6037.129924 6098.211312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902942 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798293 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000537 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0005896 for atom 1 spin 1) 0.0002662 :BIG check (qbig,qrms,qtot) 0.197D-03 0.265D-03 0.266D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01616 DISTAN 0.0000858 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001554 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.9089 Expected 0.1104 Next 0.0958 All 0.8865 :INFO : Bounds 0.491D-01 0.200D+00 0.104D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.909 PRED 0.110 NEXT 0.096 :INFO : DMIXM and Projections 0.491D-01 0.958D-01 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.816D-04 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.650D-03 |PRATT|= 0.358D-03 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902167 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.302 0.000 0.000 -85.302 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.302 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.302000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.95639 *10**21 V / m**2 V20 TOT/SRF= 1.69428 -0.02509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97820 0.00000 0.00000 -0.97820 0.00000 0.00000 0.00000 -0.97820 0.00000 0.00000 -0.97820 0.00000 0.00000 0.00000 1.95639 0.00000 0.00000 1.95639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.64391 *10**21 V / m**2 V20 TOT/SRF= 2.28969 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32196 0.00000 0.00000 -1.32196 0.00000 0.00000 0.00000 -1.32196 0.00000 0.00000 -1.32196 0.00000 0.00000 0.00000 2.64391 0.00000 0.00000 2.64391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81870 *10**21 V / m**2 V20 TOT/SRF= -0.70902 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40935 0.00000 0.00000 0.40935 0.00000 0.00000 0.00000 0.40935 0.00000 0.00000 0.40935 0.00000 0.00000 0.00000 -0.81870 0.00000 0.00000 -0.81870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.554 0.000 0.000 -349.554 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336902E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336902E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930887E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930887E-02 :DEN : DENSITY INTEGRALS = -6541.714835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74703 -0.08480 -0.66224 v5,v5c,v5x -0.74703 -0.08480 -0.66224 :VZERY:v0,v0c,v0x -1.76201 -0.99545 -0.76656 v5,v5c,v5x -1.76201 -0.99545 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251679 -3.4251679 -3.4186753 -3.4186753 -3.4185947 :EIG00006: -3.4171571 -2.4781117 -2.0548452 -2.0548452 -2.0547251 :EIG00011: -2.0547251 -2.0546693 -2.0538037 -2.0533814 -2.0533440 :EIG00016: -2.0525379 -2.0522782 -1.0824145 -1.0824145 -1.0812032 :EIG00021: -0.3962437 -0.2535797 0.0990617 0.2382758 0.2509994 :EIG00026: 0.2509994 0.3006625 0.3412856 0.3412856 0.4098568 :EIG00031: 0.4167835 0.4628345 0.4818061 0.4818061 0.5102887 :EIG00036: 0.6164111 0.6658008 0.6658008 0.7163266 0.7707116 :EIG00041: 0.8425564 0.8547622 0.8591777 0.8878289 0.8878289 :EIG00046: 0.9090525 1.1133691 1.1964366 1.1964366 1.2130104 :EIG00051: 1.2539018 1.2539018 1.4579076 1.4732129 1.4738703 :EIG00056: 1.4738703 1.4876765 1.5586952 1.6444179 1.6869968 :EIG00061: 1.8240700 1.8338654 1.8985454 1.8985454 1.9211298 :EIG00066: 1.9211298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250999 0.282403 2.00000000 :BAN00027: 27 0.263074 0.309296 2.00000000 :BAN00028: 28 0.294277 0.341286 2.00000000 :BAN00029: 29 0.314121 0.374225 2.00000000 :BAN00030: 30 0.349176 0.414392 2.00000000 :BAN00031: 31 0.353559 0.462958 2.00000000 :BAN00032: 32 0.396255 0.470909 2.00000000 :BAN00033: 33 0.402983 0.485136 1.96460342 :BAN00034: 34 0.427736 0.515651 1.74926138 :BAN00035: 35 0.441816 0.567824 0.27604902 :BAN00036: 36 0.465430 0.631925 0.01008618 :BAN00037: 37 0.529119 0.673363 0.00000000 :BAN00038: 38 0.534043 0.737259 0.00000000 :BAN00039: 39 0.675712 0.800643 0.00000000 :BAN00040: 40 0.728078 0.839313 0.00000000 :BAN00041: 41 0.789239 0.889507 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2217 0.0310 2.1343 4.3333 0.0000 1.2474 1.2964 1.1685 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2522 6.1433 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.040916 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0539 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.633401 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2646 0.2858 0.3347 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723650955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318186839 Ry :2S 001: 2S -59.244499221 Ry :2PP001: 2P* -50.946496778 Ry :2P 001: 2P -50.029092485 Ry :3S 001: 3S -5.913874313 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.249 0.000 0.000 264.249 :1S 002: 1S -860.156913695 Ry :2S 002: 2S -108.289618983 Ry :2PP002: 2P* -96.646125999 Ry :2P 002: 2P -93.958847921 Ry :3S 002: 3S -13.047718216 Ry :3PP002: 3P* -9.136727741 Ry :3P 002: 3P -8.767715733 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255740211 Ry :2S 003: 2S -29.454228117 Ry :2PP003: 2P* -23.783467150 Ry :2P 003: 2P -23.512397951 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008422 0.000000 14883.070189 14889.078611 :RTO002: 2 39.350423 0.000000 34991.527561 35030.877984 :RTO003: 3 61.081360 0.000000 6037.129968 6098.211328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0774795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902167 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000619 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000460 :DIS : CHARGE DISTANCE ( 0.0005002 for atom 1 spin 1) 0.0002341 :BIG check (qbig,qrms,qtot) 0.167D-03 0.226D-03 0.234D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01626 DISTAN 0.0000745 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001328 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.8615 Expected 0.0958 Next 0.1029 All 0.8553 :INFO : Bounds 0.574D-01 0.200D+00 0.972D+00 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 3.953 RED 0.861 PRED 0.096 NEXT 0.103 :INFO : DMIXM and Projections 0.574D-01 0.103D+00 :DIRP : |BROYD|= 0.296D-03 |PRATT|= 0.825D-04 ANGLE= 19.3 DEGREES :DIRB : |BROYD|= 0.851D-03 |PRATT|= 0.358D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.305 0.000 0.000 -85.305 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.305 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.305000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45099E+00 :EFG001: EFG = 1.95896 *10**21 V / m**2 V20 TOT/SRF= 1.69651 -0.02503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97948 0.00000 0.00000 -0.97948 0.00000 0.00000 0.00000 -0.97948 0.00000 0.00000 -0.97948 0.00000 0.00000 0.00000 1.95896 0.00000 0.00000 1.95896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.64001 *10**21 V / m**2 V20 TOT/SRF= 2.28632 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32001 0.00000 0.00000 -1.32001 0.00000 0.00000 0.00000 -1.32001 0.00000 0.00000 -1.32001 0.00000 0.00000 0.00000 2.64001 0.00000 0.00000 2.64001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.81924 *10**21 V / m**2 V20 TOT/SRF= -0.70949 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40962 0.00000 0.00000 0.40962 0.00000 0.00000 0.00000 0.40962 0.00000 0.00000 0.40962 0.00000 0.00000 0.00000 -0.81924 0.00000 0.00000 -0.81924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.272 0.000 0.000 -349.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931340E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931340E-02 :DEN : DENSITY INTEGRALS = -6541.714061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74704 -0.08480 -0.66224 v5,v5c,v5x -0.74704 -0.08480 -0.66224 :VZERY:v0,v0c,v0x -1.76201 -0.99546 -0.76655 v5,v5c,v5x -1.76201 -0.99546 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251759 -3.4251759 -3.4186835 -3.4186835 -3.4186126 :EIG00006: -3.4171750 -2.4781227 -2.0548433 -2.0548433 -2.0547232 :EIG00011: -2.0547232 -2.0546670 -2.0538014 -2.0533812 -2.0533438 :EIG00016: -2.0525377 -2.0522780 -1.0824254 -1.0824254 -1.0812134 :EIG00021: -0.3962399 -0.2535767 0.0990644 0.2382784 0.2509959 :EIG00026: 0.2509959 0.3006641 0.3412848 0.3412848 0.4098465 :EIG00031: 0.4167717 0.4628304 0.4818008 0.4818008 0.5102860 :EIG00036: 0.6164038 0.6657942 0.6657942 0.7163260 0.7707126 :EIG00041: 0.8425471 0.8547608 0.8591704 0.8878227 0.8878227 :EIG00046: 0.9090510 1.1133633 1.1964395 1.1964395 1.2130107 :EIG00051: 1.2539039 1.2539039 1.4579082 1.4732138 1.4738687 :EIG00056: 1.4738687 1.4876772 1.5586954 1.6444167 1.6869896 :EIG00061: 1.8240672 1.8338651 1.8985463 1.8985463 1.9211274 :EIG00066: 1.9211274 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250996 0.282402 2.00000000 :BAN00027: 27 0.263077 0.309297 2.00000000 :BAN00028: 28 0.294276 0.341285 2.00000000 :BAN00029: 29 0.314121 0.374223 2.00000000 :BAN00030: 30 0.349175 0.414380 2.00000000 :BAN00031: 31 0.353557 0.462954 2.00000000 :BAN00032: 32 0.396250 0.470908 2.00000000 :BAN00033: 33 0.402976 0.485130 1.96460092 :BAN00034: 34 0.427728 0.515643 1.74927816 :BAN00035: 35 0.441807 0.567818 0.27605662 :BAN00036: 36 0.465430 0.631917 0.01006430 :BAN00037: 37 0.529112 0.673357 0.00000000 :BAN00038: 38 0.534037 0.737259 0.00000000 :BAN00039: 39 0.675712 0.800638 0.00000000 :BAN00040: 40 0.728071 0.839309 0.00000000 :BAN00041: 41 0.789234 0.889501 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2217 0.0310 2.1343 4.3333 0.0000 1.2475 1.2964 1.1685 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2522 6.1434 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.037845 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.633977 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279778 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2646 0.2858 0.3347 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774941 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723899757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318202642 Ry :2S 001: 2S -59.244519687 Ry :2PP001: 2P* -50.946516804 Ry :2P 001: 2P -50.029112545 Ry :3S 001: 3S -5.913886943 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.072 0.000 0.000 264.072 :1S 002: 1S -860.156911619 Ry :2S 002: 2S -108.289616457 Ry :2PP002: 2P* -96.646123485 Ry :2P 002: 2P -93.958845405 Ry :3S 002: 3S -13.047717018 Ry :3PP002: 3P* -9.136726546 Ry :3P 002: 3P -8.767714563 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255760508 Ry :2S 003: 2S -29.454243828 Ry :2PP003: 2P* -23.783483369 Ry :2P 003: 2P -23.512414139 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008348 0.000000 14883.070492 14889.078841 :RTO002: 2 39.350385 0.000000 34991.527652 35030.878038 :RTO003: 3 61.081439 0.000000 6037.130056 6098.211495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0774178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000512 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0003864 for atom 1 spin 1) 0.0001830 :BIG check (qbig,qrms,qtot) 0.129D-03 0.175D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01627 DISTAN 0.0000579 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001041 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.7802 Expected 0.1029 Next 0.1765 All 0.7835 :INFO : Bounds 0.733D-01 0.200D+00 0.566D+00 0.733D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.780 PRED 0.103 NEXT 0.177 :INFO : DMIXM and Projections 0.733D-01 0.177D+00 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.867D-04 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.288D-02 |PRATT|= 0.359D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.200 0.000 0.000 -85.200 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.200 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.200000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.96678 *10**21 V / m**2 V20 TOT/SRF= 1.70329 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98339 0.00000 0.00000 -0.98339 0.00000 0.00000 0.00000 -0.98339 0.00000 0.00000 -0.98339 0.00000 0.00000 0.00000 1.96678 0.00000 0.00000 1.96678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.62705 *10**21 V / m**2 V20 TOT/SRF= 2.27510 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31353 0.00000 0.00000 -1.31353 0.00000 0.00000 0.00000 -1.31353 0.00000 0.00000 -1.31353 0.00000 0.00000 0.00000 2.62705 0.00000 0.00000 2.62705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82070 *10**21 V / m**2 V20 TOT/SRF= -0.71075 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41035 0.00000 0.00000 0.41035 0.00000 0.00000 0.00000 0.41035 0.00000 0.00000 0.41035 0.00000 0.00000 0.00000 -0.82070 0.00000 0.00000 -0.82070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.460 0.000 0.000 -348.460 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156062E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932249E-02 :DEN : DENSITY INTEGRALS = -6541.710634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74706 -0.08483 -0.66223 v5,v5c,v5x -0.74706 -0.08483 -0.66223 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76653 v5,v5c,v5x -1.76203 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252110 -3.4252110 -3.4187191 -3.4187191 -3.4186782 :EIG00006: -3.4172408 -2.4781554 -2.0548422 -2.0548422 -2.0547221 :EIG00011: -2.0547221 -2.0546645 -2.0537990 -2.0533857 -2.0533483 :EIG00016: -2.0525416 -2.0522819 -1.0824575 -1.0824575 -1.0812445 :EIG00021: -0.3962308 -0.2535703 0.0990701 0.2382809 0.2509785 :EIG00026: 0.2509785 0.3006623 0.3412773 0.3412773 0.4098068 :EIG00031: 0.4167261 0.4628088 0.4817776 0.4817776 0.5102691 :EIG00036: 0.6163790 0.6657685 0.6657685 0.7163211 0.7707120 :EIG00041: 0.8425187 0.8547511 0.8591466 0.8878028 0.8878028 :EIG00046: 0.9090409 1.1133424 1.1964454 1.1964454 1.2130084 :EIG00051: 1.2539075 1.2539075 1.4579071 1.4732132 1.4738600 :EIG00056: 1.4738600 1.4876758 1.5586917 1.6444090 1.6869651 :EIG00061: 1.8240541 1.8338610 1.8985468 1.8985468 1.9211162 :EIG00066: 1.9211162 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250979 0.282396 2.00000000 :BAN00027: 27 0.263080 0.309293 2.00000000 :BAN00028: 28 0.294269 0.341277 2.00000000 :BAN00029: 29 0.314115 0.374209 2.00000000 :BAN00030: 30 0.349166 0.414336 2.00000000 :BAN00031: 31 0.353542 0.462933 2.00000000 :BAN00032: 32 0.396226 0.470900 2.00000000 :BAN00033: 33 0.402948 0.485106 1.96459646 :BAN00034: 34 0.427693 0.515613 1.74933495 :BAN00035: 35 0.441769 0.567795 0.27608239 :BAN00036: 36 0.465425 0.631890 0.00998620 :BAN00037: 37 0.529085 0.673330 0.00000000 :BAN00038: 38 0.534010 0.737255 0.00000000 :BAN00039: 39 0.675708 0.800618 0.00000000 :BAN00040: 40 0.728049 0.839296 0.00000000 :BAN00041: 41 0.789218 0.889479 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97394 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3332 0.0000 1.2476 1.2963 1.1685 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2522 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.028251 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5002 0.2531 0.0645 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.636062 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279783 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2646 0.2858 0.3347 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774965 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725038481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9418348141 = 26.2680608066 sum_i Sigma_oo(i)*n(i)/2= 82.5103730247 *n/2= 82.4753268823 :EORB -0.666411100814 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318272001 Ry :2S 001: 2S -59.244600592 Ry :2PP001: 2P* -50.946596811 Ry :2P 001: 2P -50.029192615 Ry :3S 001: 3S -5.913936660 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.576 0.000 0.000 263.576 :1S 002: 1S -860.156917423 Ry :2S 002: 2S -108.289619498 Ry :2PP002: 2P* -96.646126894 Ry :2P 002: 2P -93.958848765 Ry :3S 002: 3S -13.047718221 Ry :3PP002: 3P* -9.136727712 Ry :3P 002: 3P -8.767715698 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255817908 Ry :2S 003: 2S -29.454288838 Ry :2PP003: 2P* -23.783529763 Ry :2P 003: 2P -23.512460447 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008117 0.000000 14883.071846 14889.079963 :RTO002: 2 39.350220 0.000000 34991.527876 35030.878096 :RTO003: 3 61.081648 0.000000 6037.130332 6098.211979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DIS : CHARGE DISTANCE ( 0.0000602 for atom 1 spin 1) 0.0000410 :BIG check (qbig,qrms,qtot) 0.201D-04 0.316D-04 0.410D-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 10.01622 DISTAN 0.0000175 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000155 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.2383 Expected 0.1765 Next 0.9665 All 0.1609 :INFO : Bounds 0.147D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.956 RED 0.238 PRED 0.177 NEXT 0.966 :INFO : DMIXM and Projections 0.103D+00 0.966D+00 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.349D-04 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.812D-04 ANGLE= 12.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.884 0.000 0.000 -84.884 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.884 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.884000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96696 *10**21 V / m**2 V20 TOT/SRF= 1.70344 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98348 0.00000 0.00000 -0.98348 0.00000 0.00000 0.00000 -0.98348 0.00000 0.00000 -0.98348 0.00000 0.00000 0.00000 1.96696 0.00000 0.00000 1.96696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.62727 *10**21 V / m**2 V20 TOT/SRF= 2.27528 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31364 0.00000 0.00000 -1.31364 0.00000 0.00000 0.00000 -1.31364 0.00000 0.00000 -1.31364 0.00000 0.00000 0.00000 2.62727 0.00000 0.00000 2.62727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82066 *10**21 V / m**2 V20 TOT/SRF= -0.71071 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41033 0.00000 0.00000 0.41033 0.00000 0.00000 0.00000 0.41033 0.00000 0.00000 0.41033 0.00000 0.00000 0.00000 -0.82066 0.00000 0.00000 -0.82066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.453 0.000 0.000 -348.453 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932549E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932549E-02 :DEN : DENSITY INTEGRALS = -6541.710674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74706 -0.08483 -0.66223 v5,v5c,v5x -0.74706 -0.08483 -0.66223 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76653 v5,v5c,v5x -1.76203 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252097 -3.4252097 -3.4187178 -3.4187178 -3.4186788 :EIG00006: -3.4172414 -2.4781564 -2.0548407 -2.0548407 -2.0547206 :EIG00011: -2.0547206 -2.0546630 -2.0537975 -2.0533840 -2.0533467 :EIG00016: -2.0525400 -2.0522803 -1.0824588 -1.0824588 -1.0812451 :EIG00021: -0.3962290 -0.2535684 0.0990711 0.2382827 0.2509799 :EIG00026: 0.2509799 0.3006643 0.3412789 0.3412789 0.4098072 :EIG00031: 0.4167266 0.4628105 0.4817786 0.4817786 0.5102709 :EIG00036: 0.6163789 0.6657692 0.6657692 0.7163223 0.7707133 :EIG00041: 0.8425175 0.8547526 0.8591464 0.8878025 0.8878025 :EIG00046: 0.9090422 1.1133430 1.1964470 1.1964470 1.2130092 :EIG00051: 1.2539086 1.2539086 1.4579080 1.4732148 1.4738610 :EIG00056: 1.4738610 1.4876769 1.5586932 1.6444101 1.6869652 :EIG00061: 1.8240555 1.8338623 1.8985477 1.8985477 1.9211173 :EIG00066: 1.9211173 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250980 0.282398 2.00000000 :BAN00027: 27 0.263082 0.309295 2.00000000 :BAN00028: 28 0.294270 0.341279 2.00000000 :BAN00029: 29 0.314116 0.374210 2.00000000 :BAN00030: 30 0.349167 0.414337 2.00000000 :BAN00031: 31 0.353544 0.462935 2.00000000 :BAN00032: 32 0.396228 0.470901 2.00000000 :BAN00033: 33 0.402949 0.485107 1.96459588 :BAN00034: 34 0.427694 0.515614 1.74933637 :BAN00035: 35 0.441770 0.567796 0.27608270 :BAN00036: 36 0.465426 0.631890 0.00998505 :BAN00037: 37 0.529085 0.673331 0.00000000 :BAN00038: 38 0.534011 0.737256 0.00000000 :BAN00039: 39 0.675709 0.800618 0.00000000 :BAN00040: 40 0.728049 0.839296 0.00000000 :BAN00041: 41 0.789219 0.889479 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97394 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2489 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.080732 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654428 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776792 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723714561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318276229 Ry :2S 001: 2S -59.244603252 Ry :2PP001: 2P* -50.946599713 Ry :2P 001: 2P -50.029195495 Ry :3S 001: 3S -5.913936110 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.572 0.000 0.000 263.572 :1S 002: 1S -860.156917831 Ry :2S 002: 2S -108.289619435 Ry :2PP002: 2P* -96.646126934 Ry :2P 002: 2P -93.958848792 Ry :3S 002: 3S -13.047716711 Ry :3PP002: 3P* -9.136726201 Ry :3P 002: 3P -8.767714165 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255815848 Ry :2S 003: 2S -29.454288404 Ry :2PP003: 2P* -23.783529143 Ry :2P 003: 2P -23.512459839 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008195 0.000000 14883.071785 14889.079980 :RTO002: 2 39.351558 0.000000 34991.527980 35030.879539 :RTO003: 3 61.081778 0.000000 6037.130294 6098.212072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903553 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000355 :DIS : CHARGE DISTANCE ( 0.0004706 for atom 1 spin 1) 0.0002560 :BIG check (qbig,qrms,qtot) 0.157D-03 0.221D-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 10.01626 DISTAN 0.0000926 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002031 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 9.9750 Expected 0.9665 Next 0.0789 All 12.0111 :INFO : Bounds 0.517D-01 0.200D+00 0.127D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 9.975 PRED 0.966 NEXT 0.079 :INFO : DMIXM and Projections 0.517D-01 0.789D-01 :DIRP : |BROYD|= 0.334D-04 |PRATT|= 0.931D-04 ANGLE= 75.3 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.489D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293904 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.881 0.000 0.000 -84.881 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.881 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.96675 *10**21 V / m**2 V20 TOT/SRF= 1.70325 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98337 0.00000 0.00000 -0.98337 0.00000 0.00000 0.00000 -0.98337 0.00000 0.00000 -0.98337 0.00000 0.00000 0.00000 1.96675 0.00000 0.00000 1.96675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.62755 *10**21 V / m**2 V20 TOT/SRF= 2.27553 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31378 0.00000 0.00000 -1.31378 0.00000 0.00000 0.00000 -1.31378 0.00000 0.00000 -1.31378 0.00000 0.00000 0.00000 2.62755 0.00000 0.00000 2.62755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82068 *10**21 V / m**2 V20 TOT/SRF= -0.71073 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41034 0.00000 0.00000 0.41034 0.00000 0.00000 0.00000 0.41034 0.00000 0.00000 0.41034 0.00000 0.00000 0.00000 -0.82068 0.00000 0.00000 -0.82068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.469 0.000 0.000 -348.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932438E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932438E-02 :DEN : DENSITY INTEGRALS = -6541.710799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74706 -0.08483 -0.66223 v5,v5c,v5x -0.74706 -0.08483 -0.66223 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76653 v5,v5c,v5x -1.76203 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252093 -3.4252093 -3.4187173 -3.4187173 -3.4186766 :EIG00006: -3.4172392 -2.4781555 -2.0548409 -2.0548409 -2.0547208 :EIG00011: -2.0547208 -2.0546633 -2.0537977 -2.0533841 -2.0533468 :EIG00016: -2.0525401 -2.0522804 -1.0824578 -1.0824578 -1.0812443 :EIG00021: -0.3962299 -0.2535692 0.0990706 0.2382819 0.2509799 :EIG00026: 0.2509799 0.3006635 0.3412785 0.3412785 0.4098083 :EIG00031: 0.4167279 0.4628104 0.4817789 0.4817789 0.5102706 :EIG00036: 0.6163796 0.6657697 0.6657697 0.7163220 0.7707129 :EIG00041: 0.8425185 0.8547523 0.8591470 0.8878030 0.8878030 :EIG00046: 0.9090421 1.1133434 1.1964462 1.1964462 1.2130091 :EIG00051: 1.2539081 1.2539081 1.4579077 1.4732143 1.4738609 :EIG00056: 1.4738609 1.4876766 1.5586927 1.6444100 1.6869658 :EIG00061: 1.8240554 1.8338619 1.8985473 1.8985473 1.9211172 :EIG00066: 1.9211172 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250980 0.282397 2.00000000 :BAN00027: 27 0.263081 0.309295 2.00000000 :BAN00028: 28 0.294270 0.341279 2.00000000 :BAN00029: 29 0.314116 0.374210 2.00000000 :BAN00030: 30 0.349167 0.414338 2.00000000 :BAN00031: 31 0.353544 0.462934 2.00000000 :BAN00032: 32 0.396228 0.470901 2.00000000 :BAN00033: 33 0.402949 0.485107 1.96459632 :BAN00034: 34 0.427695 0.515615 1.74933394 :BAN00035: 35 0.441770 0.567796 0.27608203 :BAN00036: 36 0.465426 0.631891 0.00998772 :BAN00037: 37 0.529086 0.673332 0.00000000 :BAN00038: 38 0.534011 0.737256 0.00000000 :BAN00039: 39 0.675709 0.800619 0.00000000 :BAN00040: 40 0.728050 0.839296 0.00000000 :BAN00041: 41 0.789219 0.889480 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97394 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2489 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.081284 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654398 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279770 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776786 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723701763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318271695 Ry :2S 001: 2S -59.244599436 Ry :2PP001: 2P* -50.946595768 Ry :2P 001: 2P -50.029191562 Ry :3S 001: 3S -5.913934894 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.579 0.000 0.000 263.579 :1S 002: 1S -860.156916083 Ry :2S 002: 2S -108.289618169 Ry :2PP002: 2P* -96.646125568 Ry :2P 002: 2P -93.958847439 Ry :3S 002: 3S -13.047716827 Ry :3PP002: 3P* -9.136726322 Ry :3P 002: 3P -8.767714309 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255816043 Ry :2S 003: 2S -29.454288018 Ry :2PP003: 2P* -23.783528823 Ry :2P 003: 2P -23.512459514 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008205 0.000000 14883.071762 14889.079966 :RTO002: 2 39.351571 0.000000 34991.527917 35030.879488 :RTO003: 3 61.081775 0.000000 6037.130305 6098.212080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293904 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000384 :DIS : CHARGE DISTANCE ( 0.0004593 for atom 1 spin 1) 0.0002533 :BIG check (qbig,qrms,qtot) 0.153D-03 0.217D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01625 DISTAN 0.0000923 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002011 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.9937 Expected 0.0789 Next 0.0256 All 0.9902 :INFO : Bounds 0.522D-01 0.200D+00 0.390D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.007 RED 0.994 PRED 0.079 NEXT 0.026 :INFO : DMIXM and Projections 0.522D-01 0.256D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.942D-04 ANGLE= 82.5 DEGREES :DIRB : |BROYD|= 0.666D-03 |PRATT|= 0.489D-03 ANGLE= 118.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.890 0.000 0.000 -84.890 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.890 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.890000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96592 *10**21 V / m**2 V20 TOT/SRF= 1.70254 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98296 0.00000 0.00000 -0.98296 0.00000 0.00000 0.00000 -0.98296 0.00000 0.00000 -0.98296 0.00000 0.00000 0.00000 1.96592 0.00000 0.00000 1.96592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.62893 *10**21 V / m**2 V20 TOT/SRF= 2.27672 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31446 0.00000 0.00000 -1.31446 0.00000 0.00000 0.00000 -1.31446 0.00000 0.00000 -1.31446 0.00000 0.00000 0.00000 2.62893 0.00000 0.00000 2.62893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82011 *10**21 V / m**2 V20 TOT/SRF= -0.71023 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41005 0.00000 0.00000 0.41005 0.00000 0.00000 0.00000 0.41005 0.00000 0.00000 0.41005 0.00000 0.00000 0.00000 -0.82011 0.00000 0.00000 -0.82011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.566 0.000 0.000 -348.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332804E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933524E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933524E-02 :DEN : DENSITY INTEGRALS = -6541.710980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76204 -0.99551 -0.76653 v5,v5c,v5x -1.76204 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252041 -3.4252041 -3.4187122 -3.4187122 -3.4186769 :EIG00006: -3.4172394 -2.4781526 -2.0548372 -2.0548372 -2.0547171 :EIG00011: -2.0547171 -2.0546597 -2.0537941 -2.0533796 -2.0533422 :EIG00016: -2.0525356 -2.0522759 -1.0824557 -1.0824557 -1.0812407 :EIG00021: -0.3962234 -0.2535624 0.0990743 0.2382877 0.2509856 :EIG00026: 0.2509856 0.3006697 0.3412847 0.3412847 0.4098111 :EIG00031: 0.4167309 0.4628162 0.4817836 0.4817836 0.5102766 :EIG00036: 0.6163835 0.6657744 0.6657744 0.7163284 0.7707181 :EIG00041: 0.8425200 0.8547588 0.8591509 0.8878063 0.8878063 :EIG00046: 0.9090473 1.1133489 1.1964524 1.1964524 1.2130130 :EIG00051: 1.2539131 1.2539131 1.4579124 1.4732214 1.4738663 :EIG00056: 1.4738663 1.4876816 1.5586996 1.6444157 1.6869709 :EIG00061: 1.8240632 1.8338688 1.8985521 1.8985521 1.9211238 :EIG00066: 1.9211238 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250986 0.282403 2.00000000 :BAN00027: 27 0.263087 0.309301 2.00000000 :BAN00028: 28 0.294276 0.341285 2.00000000 :BAN00029: 29 0.314122 0.374216 2.00000000 :BAN00030: 30 0.349172 0.414341 2.00000000 :BAN00031: 31 0.353549 0.462940 2.00000000 :BAN00032: 32 0.396233 0.470906 2.00000000 :BAN00033: 33 0.402953 0.485112 1.96459862 :BAN00034: 34 0.427699 0.515619 1.74934637 :BAN00035: 35 0.441774 0.567801 0.27608700 :BAN00036: 36 0.465431 0.631894 0.00998797 :BAN00037: 37 0.529090 0.673336 0.00000000 :BAN00038: 38 0.534015 0.737261 0.00000000 :BAN00039: 39 0.675714 0.800624 0.00000000 :BAN00040: 40 0.728053 0.839301 0.00000000 :BAN00041: 41 0.789223 0.889483 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2490 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.079657 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654098 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776843 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723410030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318287637 Ry :2S 001: 2S -59.244608145 Ry :2PP001: 2P* -50.946605550 Ry :2P 001: 2P -50.029201248 Ry :3S 001: 3S -5.913931780 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.651 0.000 0.000 263.651 :1S 002: 1S -860.156923302 Ry :2S 002: 2S -108.289622609 Ry :2PP002: 2P* -96.646130608 Ry :2P 002: 2P -93.958852400 Ry :3S 002: 3S -13.047712949 Ry :3PP002: 3P* -9.136722435 Ry :3P 002: 3P -8.767710292 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255797187 Ry :2S 003: 2S -29.454277027 Ry :2PP003: 2P* -23.783516935 Ry :2P 003: 2P -23.512447680 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008189 0.000000 14883.071341 14889.079530 :RTO002: 2 39.351525 0.000000 34991.528475 35030.880000 :RTO003: 3 61.081723 0.000000 6037.130124 6098.211847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001520 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0004546 for atom 1 spin 1) 0.0002455 :BIG check (qbig,qrms,qtot) 0.152D-03 0.214D-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 10.01646 DISTAN 0.0000910 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002095 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 1.0141 Expected 0.0256 Next 0.0211 All 1.0397 :INFO : Bounds 0.503D-01 0.200D+00 0.475D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 1.014 PRED 0.026 NEXT 0.021 :INFO : DMIXM and Projections 0.503D-01 0.211D-01 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.899D-04 ANGLE= 100.3 DEGREES :DIRB : |BROYD|= 0.959D-04 |PRATT|= 0.489D-03 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986556 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.915 0.000 0.000 -84.915 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.915 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.915000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96548 *10**21 V / m**2 V20 TOT/SRF= 1.70216 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98274 0.00000 0.00000 -0.98274 0.00000 0.00000 0.00000 -0.98274 0.00000 0.00000 -0.98274 0.00000 0.00000 0.00000 1.96548 0.00000 0.00000 1.96548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.62888 *10**21 V / m**2 V20 TOT/SRF= 2.27668 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31444 0.00000 0.00000 -1.31444 0.00000 0.00000 0.00000 -1.31444 0.00000 0.00000 -1.31444 0.00000 0.00000 0.00000 2.62888 0.00000 0.00000 2.62888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82011 *10**21 V / m**2 V20 TOT/SRF= -0.71024 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41006 0.00000 0.00000 0.41006 0.00000 0.00000 0.00000 0.41006 0.00000 0.00000 0.41006 0.00000 0.00000 0.00000 -0.82011 0.00000 0.00000 -0.82011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.587 0.000 0.000 -348.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332777E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933705E-02 :DEN : DENSITY INTEGRALS = -6541.711051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76204 -0.99551 -0.76653 v5,v5c,v5x -1.76204 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252039 -3.4252039 -3.4187119 -3.4187119 -3.4186757 :EIG00006: -3.4172382 -2.4781506 -2.0548376 -2.0548376 -2.0547176 :EIG00011: -2.0547176 -2.0546601 -2.0537945 -2.0533800 -2.0533426 :EIG00016: -2.0525360 -2.0522763 -1.0824538 -1.0824538 -1.0812386 :EIG00021: -0.3962229 -0.2535620 0.0990749 0.2382880 0.2509864 :EIG00026: 0.2509864 0.3006699 0.3412854 0.3412854 0.4098122 :EIG00031: 0.4167320 0.4628163 0.4817844 0.4817844 0.5102767 :EIG00036: 0.6163853 0.6657753 0.6657753 0.7163296 0.7707185 :EIG00041: 0.8425217 0.8547596 0.8591527 0.8878079 0.8878079 :EIG00046: 0.9090483 1.1133505 1.1964530 1.1964530 1.2130139 :EIG00051: 1.2539140 1.2539140 1.4579133 1.4732225 1.4738676 :EIG00056: 1.4738676 1.4876825 1.5587006 1.6444170 1.6869730 :EIG00061: 1.8240647 1.8338701 1.8985533 1.8985533 1.9211253 :EIG00066: 1.9211253 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250986 0.282404 2.00000000 :BAN00027: 27 0.263087 0.309301 2.00000000 :BAN00028: 28 0.294276 0.341285 2.00000000 :BAN00029: 29 0.314123 0.374216 2.00000000 :BAN00030: 30 0.349173 0.414342 2.00000000 :BAN00031: 31 0.353550 0.462940 2.00000000 :BAN00032: 32 0.396233 0.470907 2.00000000 :BAN00033: 33 0.402954 0.485113 1.96459537 :BAN00034: 34 0.427699 0.515620 1.74933488 :BAN00035: 35 0.441775 0.567802 0.27607900 :BAN00036: 36 0.465431 0.631896 0.00998662 :BAN00037: 37 0.529090 0.673337 0.00000000 :BAN00038: 38 0.534016 0.737261 0.00000000 :BAN00039: 39 0.675715 0.800625 0.00000000 :BAN00040: 40 0.728055 0.839302 0.00000000 :BAN00041: 41 0.789225 0.889485 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2489 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.079946 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654081 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776853 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723378732 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318285994 Ry :2S 001: 2S -59.244607055 Ry :2PP001: 2P* -50.946604385 Ry :2P 001: 2P -50.029200089 Ry :3S 001: 3S -5.913931199 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.660 0.000 0.000 263.660 :1S 002: 1S -860.156923798 Ry :2S 002: 2S -108.289622937 Ry :2PP002: 2P* -96.646130952 Ry :2P 002: 2P -93.958852742 Ry :3S 002: 3S -13.047713431 Ry :3PP002: 3P* -9.136722915 Ry :3P 002: 3P -8.767710775 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255794505 Ry :2S 003: 2S -29.454274401 Ry :2PP003: 2P* -23.783514294 Ry :2P 003: 2P -23.512445041 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008190 0.000000 14883.071222 14889.079412 :RTO002: 2 39.351552 0.000000 34991.528557 35030.880109 :RTO003: 3 61.081705 0.000000 6037.130113 6098.211818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901844 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000159 :DIS : CHARGE DISTANCE ( 0.0004527 for atom 1 spin 1) 0.0002477 :BIG check (qbig,qrms,qtot) 0.151D-03 0.215D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01650 DISTAN 0.0000915 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002111 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 1.0068 Expected 0.0211 Next 0.0185 All 1.0076 :INFO : Bounds 0.499D-01 0.200D+00 0.542D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.066 RED 1.007 PRED 0.021 NEXT 0.018 :INFO : DMIXM and Projections 0.499D-01 0.185D-01 :DIRP : |BROYD|= 0.393D-04 |PRATT|= 0.904D-04 ANGLE= 123.3 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.489D-03 ANGLE= 141.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797933 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986558 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.927 0.000 0.000 -84.927 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.927 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.927000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96506 *10**21 V / m**2 V20 TOT/SRF= 1.70179 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98253 0.00000 0.00000 -0.98253 0.00000 0.00000 0.00000 -0.98253 0.00000 0.00000 -0.98253 0.00000 0.00000 0.00000 1.96506 0.00000 0.00000 1.96506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.62843 *10**21 V / m**2 V20 TOT/SRF= 2.27629 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31421 0.00000 0.00000 -1.31421 0.00000 0.00000 0.00000 -1.31421 0.00000 0.00000 -1.31421 0.00000 0.00000 0.00000 2.62843 0.00000 0.00000 2.62843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82012 *10**21 V / m**2 V20 TOT/SRF= -0.71025 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41006 0.00000 0.00000 0.41006 0.00000 0.00000 0.00000 0.41006 0.00000 0.00000 0.41006 0.00000 0.00000 0.00000 -0.82012 0.00000 0.00000 -0.82012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.591 0.000 0.000 -348.591 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332686E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933786E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933786E-02 :DEN : DENSITY INTEGRALS = -6541.711020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252039 -3.4252039 -3.4187120 -3.4187120 -3.4186750 :EIG00006: -3.4172375 -2.4781491 -2.0548390 -2.0548390 -2.0547189 :EIG00011: -2.0547189 -2.0546614 -2.0537958 -2.0533815 -2.0533441 :EIG00016: -2.0525375 -2.0522778 -1.0824523 -1.0824523 -1.0812372 :EIG00021: -0.3962228 -0.2535621 0.0990754 0.2382882 0.2509867 :EIG00026: 0.2509867 0.3006701 0.3412857 0.3412857 0.4098127 :EIG00031: 0.4167324 0.4628161 0.4817850 0.4817850 0.5102768 :EIG00036: 0.6163863 0.6657755 0.6657755 0.7163302 0.7707185 :EIG00041: 0.8425229 0.8547599 0.8591537 0.8878090 0.8878090 :EIG00046: 0.9090489 1.1133513 1.1964534 1.1964534 1.2130144 :EIG00051: 1.2539146 1.2539146 1.4579139 1.4732229 1.4738683 :EIG00056: 1.4738683 1.4876830 1.5587011 1.6444175 1.6869741 :EIG00061: 1.8240654 1.8338710 1.8985540 1.8985540 1.9211261 :EIG00066: 1.9211261 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282404 2.00000000 :BAN00027: 27 0.263088 0.309301 2.00000000 :BAN00028: 28 0.294276 0.341286 2.00000000 :BAN00029: 29 0.314123 0.374216 2.00000000 :BAN00030: 30 0.349173 0.414342 2.00000000 :BAN00031: 31 0.353550 0.462940 2.00000000 :BAN00032: 32 0.396234 0.470907 2.00000000 :BAN00033: 33 0.402954 0.485113 1.96459294 :BAN00034: 34 0.427700 0.515620 1.74932852 :BAN00035: 35 0.441775 0.567802 0.27607483 :BAN00036: 36 0.465431 0.631897 0.00998593 :BAN00037: 37 0.529091 0.673338 0.00000000 :BAN00038: 38 0.534016 0.737261 0.00000000 :BAN00039: 39 0.675715 0.800626 0.00000000 :BAN00040: 40 0.728056 0.839303 0.00000000 :BAN00041: 41 0.789225 0.889486 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130289 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2489 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.080193 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654091 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279769 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776859 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723384631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318284611 Ry :2S 001: 2S -59.244606476 Ry :2PP001: 2P* -50.946603701 Ry :2P 001: 2P -50.029199415 Ry :3S 001: 3S -5.913931047 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.664 0.000 0.000 263.664 :1S 002: 1S -860.156925634 Ry :2S 002: 2S -108.289624512 Ry :2PP002: 2P* -96.646132560 Ry :2P 002: 2P -93.958854345 Ry :3S 002: 3S -13.047714879 Ry :3PP002: 3P* -9.136724358 Ry :3P 002: 3P -8.767712214 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793523 Ry :2S 003: 2S -29.454272893 Ry :2PP003: 2P* -23.783512838 Ry :2P 003: 2P -23.512443581 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008185 0.000000 14883.071165 14889.079350 :RTO002: 2 39.351585 0.000000 34991.528622 35030.880207 :RTO003: 3 61.081693 0.000000 6037.130116 6098.211809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797933 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004551 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001650 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000180 :DIS : CHARGE DISTANCE ( 0.0004551 for atom 1 spin 1) 0.0002517 :BIG check (qbig,qrms,qtot) 0.152D-03 0.217D-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 10.01652 DISTAN 0.0000928 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002135 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 1.0128 Expected 0.0185 Next 0.0182 All 1.0118 :INFO : Bounds 0.493D-01 0.200D+00 0.551D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.102 RED 1.013 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.493D-01 0.182D-01 :DIRP : |BROYD|= 0.191D-05 |PRATT|= 0.914D-04 ANGLE= 114.4 DEGREES :DIRB : |BROYD|= 0.568D-05 |PRATT|= 0.489D-03 ANGLE= 134.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797933 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986558 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.927 0.000 0.000 -84.927 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.927 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.927000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96507 *10**21 V / m**2 V20 TOT/SRF= 1.70180 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98254 0.00000 0.00000 -0.98254 0.00000 0.00000 0.00000 -0.98254 0.00000 0.00000 -0.98254 0.00000 0.00000 0.00000 1.96507 0.00000 0.00000 1.96507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.62841 *10**21 V / m**2 V20 TOT/SRF= 2.27627 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31420 0.00000 0.00000 -1.31420 0.00000 0.00000 0.00000 -1.31420 0.00000 0.00000 -1.31420 0.00000 0.00000 0.00000 2.62841 0.00000 0.00000 2.62841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82012 *10**21 V / m**2 V20 TOT/SRF= -0.71024 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41006 0.00000 0.00000 0.41006 0.00000 0.00000 0.00000 0.41006 0.00000 0.00000 0.41006 0.00000 0.00000 0.00000 -0.82012 0.00000 0.00000 -0.82012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.590 0.000 0.000 -348.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155688E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933784E-02 :DEN : DENSITY INTEGRALS = -6541.711023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252039 -3.4252039 -3.4187120 -3.4187120 -3.4186750 :EIG00006: -3.4172376 -2.4781492 -2.0548389 -2.0548389 -2.0547188 :EIG00011: -2.0547188 -2.0546613 -2.0537957 -2.0533814 -2.0533440 :EIG00016: -2.0525375 -2.0522777 -1.0824524 -1.0824524 -1.0812373 :EIG00021: -0.3962227 -0.2535620 0.0990754 0.2382883 0.2509867 :EIG00026: 0.2509867 0.3006702 0.3412857 0.3412857 0.4098126 :EIG00031: 0.4167324 0.4628162 0.4817850 0.4817850 0.5102768 :EIG00036: 0.6163862 0.6657755 0.6657755 0.7163302 0.7707186 :EIG00041: 0.8425228 0.8547599 0.8591537 0.8878090 0.8878090 :EIG00046: 0.9090489 1.1133513 1.1964534 1.1964534 1.2130144 :EIG00051: 1.2539146 1.2539146 1.4579139 1.4732229 1.4738683 :EIG00056: 1.4738683 1.4876830 1.5587011 1.6444175 1.6869740 :EIG00061: 1.8240654 1.8338710 1.8985541 1.8985541 1.9211261 :EIG00066: 1.9211261 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282404 2.00000000 :BAN00027: 27 0.263088 0.309301 2.00000000 :BAN00028: 28 0.294276 0.341286 2.00000000 :BAN00029: 29 0.314123 0.374216 2.00000000 :BAN00030: 30 0.349173 0.414342 2.00000000 :BAN00031: 31 0.353550 0.462940 2.00000000 :BAN00032: 32 0.396234 0.470907 2.00000000 :BAN00033: 33 0.402954 0.485113 1.96459296 :BAN00034: 34 0.427700 0.515620 1.74932889 :BAN00035: 35 0.441775 0.567802 0.27607500 :BAN00036: 36 0.465431 0.631897 0.00998589 :BAN00037: 37 0.529091 0.673337 0.00000000 :BAN00038: 38 0.534016 0.737261 0.00000000 :BAN00039: 39 0.675715 0.800626 0.00000000 :BAN00040: 40 0.728056 0.839303 0.00000000 :BAN00041: 41 0.789225 0.889486 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2489 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.080152 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654083 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279769 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776856 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000010 :SUM : SUM OF EIGENVALUES = -86.723377971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318284561 Ry :2S 001: 2S -59.244606465 Ry :2PP001: 2P* -50.946603684 Ry :2P 001: 2P -50.029199399 Ry :3S 001: 3S -5.913931045 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.663 0.000 0.000 263.663 :1S 002: 1S -860.156925542 Ry :2S 002: 2S -108.289624424 Ry :2PP002: 2P* -96.646132471 Ry :2P 002: 2P -93.958854256 Ry :3S 002: 3S -13.047714815 Ry :3PP002: 3P* -9.136724295 Ry :3P 002: 3P -8.767712152 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793728 Ry :2S 003: 2S -29.454273048 Ry :2PP003: 2P* -23.783512998 Ry :2P 003: 2P -23.512443741 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008186 0.000000 14883.071165 14889.079351 :RTO002: 2 39.351586 0.000000 34991.528621 35030.880207 :RTO003: 3 61.081695 0.000000 6037.130117 6098.211812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293959 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99609 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797933 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004569 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001653 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000176 :DIS : CHARGE DISTANCE ( 0.0004569 for atom 1 spin 1) 0.0002524 :BIG check (qbig,qrms,qtot) 0.152D-03 0.217D-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 10.01652 DISTAN 0.0000927 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002138 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 1.0001 Expected 0.0182 Next 0.0140 All 1.0013 :INFO : Bounds 0.492D-01 0.200D+00 0.713D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 1.000 PRED 0.018 NEXT 0.014 :INFO : DMIXM and Projections 0.492D-01 0.140D-01 :DIRP : |BROYD|= 0.490D-04 |PRATT|= 0.923D-04 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.923D-04 |PRATT|= 0.489D-03 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901766 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797898 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.927 0.000 0.000 -84.927 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.927 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.927000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96517 *10**21 V / m**2 V20 TOT/SRF= 1.70189 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98259 0.00000 0.00000 -0.98259 0.00000 0.00000 0.00000 -0.98259 0.00000 0.00000 -0.98259 0.00000 0.00000 0.00000 1.96517 0.00000 0.00000 1.96517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.62864 *10**21 V / m**2 V20 TOT/SRF= 2.27647 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31432 0.00000 0.00000 -1.31432 0.00000 0.00000 0.00000 -1.31432 0.00000 0.00000 -1.31432 0.00000 0.00000 0.00000 2.62864 0.00000 0.00000 2.62864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82019 *10**21 V / m**2 V20 TOT/SRF= -0.71030 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41009 0.00000 0.00000 0.41009 0.00000 0.00000 0.00000 0.41009 0.00000 0.00000 0.41009 0.00000 0.00000 0.00000 -0.82019 0.00000 0.00000 -0.82019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.595 0.000 0.000 -348.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934061E-02 :DEN : DENSITY INTEGRALS = -6541.711047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252051 -3.4252051 -3.4187132 -3.4187132 -3.4186764 :EIG00006: -3.4172390 -2.4781486 -2.0548378 -2.0548378 -2.0547177 :EIG00011: -2.0547177 -2.0546602 -2.0537947 -2.0533802 -2.0533428 :EIG00016: -2.0525363 -2.0522765 -1.0824520 -1.0824520 -1.0812364 :EIG00021: -0.3962217 -0.2535609 0.0990760 0.2382882 0.2509869 :EIG00026: 0.2509869 0.3006695 0.3412861 0.3412861 0.4098125 :EIG00031: 0.4167320 0.4628152 0.4817848 0.4817848 0.5102758 :EIG00036: 0.6163876 0.6657760 0.6657760 0.7163314 0.7707192 :EIG00041: 0.8425234 0.8547605 0.8591547 0.8878097 0.8878097 :EIG00046: 0.9090496 1.1133524 1.1964543 1.1964543 1.2130153 :EIG00051: 1.2539155 1.2539155 1.4579147 1.4732244 1.4738694 :EIG00056: 1.4738694 1.4876840 1.5587020 1.6444187 1.6869755 :EIG00061: 1.8240668 1.8338720 1.8985550 1.8985550 1.9211273 :EIG00066: 1.9211273 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282405 2.00000000 :BAN00027: 27 0.263088 0.309300 2.00000000 :BAN00028: 28 0.294277 0.341286 2.00000000 :BAN00029: 29 0.314123 0.374216 2.00000000 :BAN00030: 30 0.349173 0.414342 2.00000000 :BAN00031: 31 0.353550 0.462939 2.00000000 :BAN00032: 32 0.396233 0.470908 2.00000000 :BAN00033: 33 0.402953 0.485113 1.96459698 :BAN00034: 34 0.427699 0.515620 1.74933685 :BAN00035: 35 0.441775 0.567802 0.27608080 :BAN00036: 36 0.465432 0.631898 0.00998537 :BAN00037: 37 0.529090 0.673338 0.00000000 :BAN00038: 38 0.534015 0.737262 0.00000000 :BAN00039: 39 0.675716 0.800627 0.00000000 :BAN00040: 40 0.728057 0.839304 0.00000000 :BAN00041: 41 0.789227 0.889487 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3332 0.0000 1.2490 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.080083 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654129 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279766 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776870 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723368128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318287108 Ry :2S 001: 2S -59.244609033 Ry :2PP001: 2P* -50.946606269 Ry :2P 001: 2P -50.029201982 Ry :3S 001: 3S -5.913932426 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.657 0.000 0.000 263.657 :1S 002: 1S -860.156924214 Ry :2S 002: 2S -108.289623050 Ry :2PP002: 2P* -96.646131096 Ry :2P 002: 2P -93.958852881 Ry :3S 002: 3S -13.047713694 Ry :3PP002: 3P* -9.136723175 Ry :3P 002: 3P -8.767711038 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255791581 Ry :2S 003: 2S -29.454271618 Ry :2PP003: 2P* -23.783511483 Ry :2P 003: 2P -23.512442231 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008185 0.000000 14883.071085 14889.079270 :RTO002: 2 39.351576 0.000000 34991.528687 35030.880264 :RTO003: 3 61.081684 0.000000 6037.130094 6098.211779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901766 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797898 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DIS : CHARGE DISTANCE ( 0.0004636 for atom 1 spin 1) 0.0002549 :BIG check (qbig,qrms,qtot) 0.155D-03 0.220D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01655 DISTAN 0.0000922 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002142 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.9981 Expected 0.0140 Next 0.0157 All 1.0012 :INFO : Bounds 0.492D-01 0.200D+00 0.638D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 0.998 PRED 0.014 NEXT 0.016 :INFO : DMIXM and Projections 0.492D-01 0.157D-01 :DIRP : |BROYD|= 0.555D-05 |PRATT|= 0.930D-04 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.226D-04 |PRATT|= 0.489D-03 ANGLE= 130.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.938 0.000 0.000 -84.938 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.938 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96490 *10**21 V / m**2 V20 TOT/SRF= 1.70166 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98245 0.00000 0.00000 -0.98245 0.00000 0.00000 0.00000 -0.98245 0.00000 0.00000 -0.98245 0.00000 0.00000 0.00000 1.96490 0.00000 0.00000 1.96490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.62861 *10**21 V / m**2 V20 TOT/SRF= 2.27644 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31430 0.00000 0.00000 -1.31430 0.00000 0.00000 0.00000 -1.31430 0.00000 0.00000 -1.31430 0.00000 0.00000 0.00000 2.62861 0.00000 0.00000 2.62861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82019 *10**21 V / m**2 V20 TOT/SRF= -0.71031 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 -0.82019 0.00000 0.00000 -0.82019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.606 0.000 0.000 -348.606 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934044E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934044E-02 :DEN : DENSITY INTEGRALS = -6541.710950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252058 -3.4252058 -3.4187139 -3.4187139 -3.4186759 :EIG00006: -3.4172385 -2.4781478 -2.0548391 -2.0548391 -2.0547190 :EIG00011: -2.0547190 -2.0546615 -2.0537960 -2.0533815 -2.0533441 :EIG00016: -2.0525376 -2.0522778 -1.0824512 -1.0824512 -1.0812356 :EIG00021: -0.3962220 -0.2535614 0.0990759 0.2382877 0.2509868 :EIG00026: 0.2509868 0.3006687 0.3412859 0.3412859 0.4098126 :EIG00031: 0.4167322 0.4628144 0.4817847 0.4817847 0.5102750 :EIG00036: 0.6163880 0.6657759 0.6657759 0.7163314 0.7707188 :EIG00041: 0.8425239 0.8547602 0.8591552 0.8878102 0.8878102 :EIG00046: 0.9090495 1.1133527 1.1964540 1.1964540 1.2130152 :EIG00051: 1.2539153 1.2539153 1.4579147 1.4732242 1.4738694 :EIG00056: 1.4738694 1.4876839 1.5587017 1.6444187 1.6869759 :EIG00061: 1.8240669 1.8338720 1.8985550 1.8985550 1.9211274 :EIG00066: 1.9211274 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282404 2.00000000 :BAN00027: 27 0.263088 0.309300 2.00000000 :BAN00028: 28 0.294276 0.341286 2.00000000 :BAN00029: 29 0.314123 0.374215 2.00000000 :BAN00030: 30 0.349173 0.414342 2.00000000 :BAN00031: 31 0.353550 0.462938 2.00000000 :BAN00032: 32 0.396233 0.470908 2.00000000 :BAN00033: 33 0.402953 0.485113 1.96459720 :BAN00034: 34 0.427699 0.515620 1.74933579 :BAN00035: 35 0.441775 0.567802 0.27608106 :BAN00036: 36 0.465431 0.631898 0.00998595 :BAN00037: 37 0.529089 0.673338 0.00000000 :BAN00038: 38 0.534015 0.737261 0.00000000 :BAN00039: 39 0.675716 0.800627 0.00000000 :BAN00040: 40 0.728057 0.839304 0.00000000 :BAN00041: 41 0.789227 0.889487 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3332 0.0000 1.2489 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.080449 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654136 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279764 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776870 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723399417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318287936 Ry :2S 001: 2S -59.244609596 Ry :2PP001: 2P* -50.946606867 Ry :2P 001: 2P -50.029202577 Ry :3S 001: 3S -5.913932709 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.663 0.000 0.000 263.663 :1S 002: 1S -860.156926451 Ry :2S 002: 2S -108.289625086 Ry :2PP002: 2P* -96.646133171 Ry :2P 002: 2P -93.958854952 Ry :3S 002: 3S -13.047715059 Ry :3PP002: 3P* -9.136724530 Ry :3P 002: 3P -8.767712377 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255790304 Ry :2S 003: 2S -29.454270507 Ry :2PP003: 2P* -23.783510353 Ry :2P 003: 2P -23.512441102 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008185 0.000000 14883.071108 14889.079294 :RTO002: 2 39.351589 0.000000 34991.528698 35030.880288 :RTO003: 3 61.081677 0.000000 6037.130091 6098.211768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294075 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811241 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001651 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000202 :DIS : CHARGE DISTANCE ( 0.0004639 for atom 1 spin 1) 0.0002556 :BIG check (qbig,qrms,qtot) 0.155D-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 10.01655 DISTAN 0.0000925 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002147 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 1.0027 Expected 0.0157 Next 0.0138 All 1.0027 :INFO : Bounds 0.490D-01 0.200D+00 0.723D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 1.003 PRED 0.016 NEXT 0.014 :INFO : DMIXM and Projections 0.490D-01 0.138D-01 :DIRP : |BROYD|= 0.224D-04 |PRATT|= 0.942D-04 ANGLE= 66.9 DEGREES :DIRB : |BROYD|= 0.558D-04 |PRATT|= 0.490D-03 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.943 0.000 0.000 -84.943 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.943 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.943000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96535 *10**21 V / m**2 V20 TOT/SRF= 1.70204 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98268 0.00000 0.00000 -0.98268 0.00000 0.00000 0.00000 -0.98268 0.00000 0.00000 -0.98268 0.00000 0.00000 0.00000 1.96535 0.00000 0.00000 1.96535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.62879 *10**21 V / m**2 V20 TOT/SRF= 2.27660 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31440 0.00000 0.00000 -1.31440 0.00000 0.00000 0.00000 -1.31440 0.00000 0.00000 -1.31440 0.00000 0.00000 0.00000 2.62879 0.00000 0.00000 2.62879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82019 *10**21 V / m**2 V20 TOT/SRF= -0.71031 -0.04053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 -0.82019 0.00000 0.00000 -0.82019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.593 0.000 0.000 -348.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332664E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934147E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934147E-02 :DEN : DENSITY INTEGRALS = -6541.711156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76654 v5,v5c,v5x -1.76205 -0.99551 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252050 -3.4252050 -3.4187130 -3.4187130 -3.4186770 :EIG00006: -3.4172396 -2.4781488 -2.0548364 -2.0548364 -2.0547163 :EIG00011: -2.0547163 -2.0546588 -2.0537932 -2.0533787 -2.0533413 :EIG00016: -2.0525348 -2.0522750 -1.0824522 -1.0824522 -1.0812365 :EIG00021: -0.3962211 -0.2535603 0.0990763 0.2382885 0.2509871 :EIG00026: 0.2509871 0.3006697 0.3412864 0.3412864 0.4098124 :EIG00031: 0.4167319 0.4628154 0.4817848 0.4817848 0.5102760 :EIG00036: 0.6163880 0.6657763 0.6657763 0.7163319 0.7707197 :EIG00041: 0.8425233 0.8547609 0.8591549 0.8878098 0.8878098 :EIG00046: 0.9090498 1.1133527 1.1964547 1.1964547 1.2130157 :EIG00051: 1.2539159 1.2539159 1.4579151 1.4732249 1.4738697 :EIG00056: 1.4738697 1.4876844 1.5587024 1.6444192 1.6869758 :EIG00061: 1.8240671 1.8338722 1.8985553 1.8985553 1.9211276 :EIG00066: 1.9211276 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282405 2.00000000 :BAN00027: 27 0.263088 0.309301 2.00000000 :BAN00028: 28 0.294277 0.341286 2.00000000 :BAN00029: 29 0.314123 0.374216 2.00000000 :BAN00030: 30 0.349173 0.414342 2.00000000 :BAN00031: 31 0.353550 0.462939 2.00000000 :BAN00032: 32 0.396233 0.470908 2.00000000 :BAN00033: 33 0.402953 0.485113 1.96459741 :BAN00034: 34 0.427699 0.515621 1.74933756 :BAN00035: 35 0.441774 0.567802 0.27608054 :BAN00036: 36 0.465432 0.631898 0.00998449 :BAN00037: 37 0.529090 0.673338 0.00000000 :BAN00038: 38 0.534015 0.737262 0.00000000 :BAN00039: 39 0.675717 0.800627 0.00000000 :BAN00040: 40 0.728057 0.839304 0.00000000 :BAN00041: 41 0.789227 0.889487 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3332 0.0000 1.2490 1.2981 1.1684 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2523 6.1436 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.079846 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0174 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.654131 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279766 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2857 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776873 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723334736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318286546 Ry :2S 001: 2S -59.244608840 Ry :2PP001: 2P* -50.946606027 Ry :2P 001: 2P -50.029201744 Ry :3S 001: 3S -5.913932516 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.653 0.000 0.000 263.653 :1S 002: 1S -860.156921623 Ry :2S 002: 2S -108.289620678 Ry :2PP002: 2P* -96.646128677 Ry :2P 002: 2P -93.958850469 Ry :3S 002: 3S -13.047712159 Ry :3PP002: 3P* -9.136721652 Ry :3P 002: 3P -8.767709532 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255791896 Ry :2S 003: 2S -29.454271927 Ry :2PP003: 2P* -23.783511792 Ry :2P 003: 2P -23.512442540 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008187 0.000000 14883.071028 14889.079215 :RTO002: 2 39.351565 0.000000 34991.528693 35030.880257 :RTO003: 3 61.081686 0.000000 6037.130091 6098.211777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004645 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0004645 for atom 1 spin 1) 0.0002549 :BIG check (qbig,qrms,qtot) 0.155D-03 0.220D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01657 DISTAN 0.0000918 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002138 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.9943 Expected 0.0138 Next 0.4091 All 0.9954 :INFO : Bounds 0.493D-01 0.200D+00 0.244D+00 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.625 RED 0.994 PRED 0.014 NEXT 0.409 :INFO : DMIXM and Projections 0.493D-01 0.409D+00 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.102D-03 ANGLE= 43.1 DEGREES :DIRB : |BROYD|= 0.753D-02 |PRATT|= 0.491D-03 ANGLE= 28.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.940 0.000 0.000 -84.940 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.940 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.940000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.99791 *10**21 V / m**2 V20 TOT/SRF= 1.73024 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99895 0.00000 0.00000 -0.99895 0.00000 0.00000 0.00000 -0.99895 0.00000 0.00000 -0.99895 0.00000 0.00000 0.00000 1.99791 0.00000 0.00000 1.99791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65098 *10**21 V / m**2 V20 TOT/SRF= 2.29582 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32549 0.00000 0.00000 -1.32549 0.00000 0.00000 0.00000 -1.32549 0.00000 0.00000 -1.32549 0.00000 0.00000 0.00000 2.65098 0.00000 0.00000 2.65098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82326 *10**21 V / m**2 V20 TOT/SRF= -0.71297 -0.04060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41163 0.00000 0.00000 0.41163 0.00000 0.00000 0.00000 0.41163 0.00000 0.00000 0.41163 0.00000 0.00000 0.00000 -0.82326 0.00000 0.00000 -0.82326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.003 0.000 0.000 -348.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336507E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935855E-02 :DEN : DENSITY INTEGRALS = -6541.719323 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251658 -3.4251658 -3.4187087 -3.4186735 -3.4186735 :EIG00006: -3.4172713 -2.4782122 -2.0547272 -2.0547272 -2.0546071 :EIG00011: -2.0546071 -2.0545513 -2.0536857 -2.0532613 -2.0532239 :EIG00016: -2.0524178 -2.0521581 -1.0825166 -1.0825166 -1.0812860 :EIG00021: -0.3962031 -0.2535327 0.0990739 0.2383060 0.2509892 :EIG00026: 0.2509892 0.3006899 0.3412939 0.3412939 0.4098075 :EIG00031: 0.4167276 0.4628593 0.4817797 0.4817797 0.5103094 :EIG00036: 0.6163699 0.6657877 0.6657877 0.7163309 0.7707448 :EIG00041: 0.8424751 0.8547767 0.8591256 0.8877734 0.8877734 :EIG00046: 0.9090457 1.1133343 1.1964620 1.1964620 1.2130218 :EIG00051: 1.2539123 1.2539123 1.4579119 1.4732340 1.4738626 :EIG00056: 1.4738626 1.4876888 1.5587081 1.6444210 1.6869499 :EIG00061: 1.8240568 1.8338514 1.8985426 1.8985426 1.9211139 :EIG00066: 1.9211139 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250989 0.282424 2.00000000 :BAN00027: 27 0.263103 0.309319 2.00000000 :BAN00028: 28 0.294293 0.341294 2.00000000 :BAN00029: 29 0.314139 0.374228 2.00000000 :BAN00030: 30 0.349175 0.414337 2.00000000 :BAN00031: 31 0.353539 0.462983 2.00000000 :BAN00032: 32 0.396245 0.470912 2.00000000 :BAN00033: 33 0.402961 0.485109 1.96462179 :BAN00034: 34 0.427696 0.515630 1.74938175 :BAN00035: 35 0.441769 0.567814 0.27604831 :BAN00036: 36 0.465448 0.631878 0.00994814 :BAN00037: 37 0.529102 0.673348 0.00000000 :BAN00038: 38 0.534028 0.737284 0.00000000 :BAN00039: 39 0.675733 0.800613 0.00000000 :BAN00040: 40 0.728033 0.839294 0.00000000 :BAN00041: 41 0.789219 0.889458 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3333 0.0000 1.2490 1.2978 1.1683 2.5068 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3981 0.2524 6.1436 0.3934 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.056990 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0174 0.0105 0.4924 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0537 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.653545 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2647 0.2858 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776867 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721112664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9374489295 = 26.2679920027 sum_i Sigma_oo(i)*n(i)/2= 82.5099303548 *n/2= 82.4742787127 :EORB -0.66690173591 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318237402 Ry :2S 001: 2S -59.244561833 Ry :2PP001: 2P* -50.946558287 Ry :2P 001: 2P -50.029154078 Ry :3S 001: 3S -5.913914470 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.024 0.000 0.000 263.024 :1S 002: 1S -860.156716799 Ry :2S 002: 2S -108.289440145 Ry :2PP002: 2P* -96.645943549 Ry :2P 002: 2P -93.958665950 Ry :3S 002: 3S -13.047594626 Ry :3PP002: 3P* -9.136604794 Ry :3P 002: 3P -8.767593903 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255855412 Ry :2S 003: 2S -29.454344437 Ry :2PP003: 2P* -23.783583442 Ry :2P 003: 2P -23.512514239 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008429 0.000000 14883.070398 14889.078827 :RTO002: 2 39.350128 0.000000 34991.526275 35030.876402 :RTO003: 3 61.082244 0.000000 6037.130032 6098.212276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001133 :DIS : CHARGE DISTANCE ( 0.0002962 for atom 1 spin 1) 0.0001973 :BIG check (qbig,qrms,qtot) 0.987D-04 0.151D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01638 DISTAN 0.0000636 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000859 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.5661 Expected 0.4091 Next 0.9225 All 0.4176 :INFO : Bounds 0.985D-01 0.200D+00 0.108D+00 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 4.467 RED 0.566 PRED 0.409 NEXT 0.923 :INFO : DMIXM and Projections 0.985D-01 0.923D+00 :DIRP : |BROYD|= 0.382D-03 |PRATT|= 0.136D-03 ANGLE= 76.7 DEGREES :DIRB : |BROYD|= 0.736D-03 |PRATT|= 0.410D-03 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986560 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.979 0.000 0.000 -84.979 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.979 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.979000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.99900 *10**21 V / m**2 V20 TOT/SRF= 1.73119 -0.02499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99950 0.00000 0.00000 -0.99950 0.00000 0.00000 0.00000 -0.99950 0.00000 0.00000 -0.99950 0.00000 0.00000 0.00000 1.99900 0.00000 0.00000 1.99900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65036 *10**21 V / m**2 V20 TOT/SRF= 2.29528 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32518 0.00000 0.00000 -1.32518 0.00000 0.00000 0.00000 -1.32518 0.00000 0.00000 -1.32518 0.00000 0.00000 0.00000 2.65036 0.00000 0.00000 2.65036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82298 *10**21 V / m**2 V20 TOT/SRF= -0.71272 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41149 0.00000 0.00000 0.41149 0.00000 0.00000 0.00000 0.41149 0.00000 0.00000 0.41149 0.00000 0.00000 0.00000 -0.82298 0.00000 0.00000 -0.82298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.089 0.000 0.000 -348.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336604E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933985E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933985E-02 :DEN : DENSITY INTEGRALS = -6541.719034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74707 -0.08485 -0.66222 v5,v5c,v5x -0.74707 -0.08485 -0.66222 :VZERY:v0,v0c,v0x -1.76201 -0.99544 -0.76657 v5,v5c,v5x -1.76201 -0.99544 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251458 -3.4251458 -3.4186978 -3.4186534 -3.4186534 :EIG00006: -3.4172604 -2.4782047 -2.0547461 -2.0547461 -2.0546260 :EIG00011: -2.0546260 -2.0545702 -2.0537046 -2.0532814 -2.0532440 :EIG00016: -2.0524377 -2.0521780 -1.0825083 -1.0825083 -1.0812825 :EIG00021: -0.3962127 -0.2535429 0.0990720 0.2383106 0.2509875 :EIG00026: 0.2509875 0.3007024 0.3412896 0.3412896 0.4098105 :EIG00031: 0.4167309 0.4628771 0.4817823 0.4817823 0.5103277 :EIG00036: 0.6163656 0.6657865 0.6657865 0.7163217 0.7707424 :EIG00041: 0.8424802 0.8547748 0.8591253 0.8877747 0.8877747 :EIG00046: 0.9090396 1.1133271 1.1964564 1.1964564 1.2130180 :EIG00051: 1.2539065 1.2539065 1.4579071 1.4732205 1.4738557 :EIG00056: 1.4738557 1.4876834 1.5587028 1.6444138 1.6869460 :EIG00061: 1.8240451 1.8338456 1.8985389 1.8985389 1.9211063 :EIG00066: 1.9211063 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250988 0.282420 2.00000000 :BAN00027: 27 0.263104 0.309331 2.00000000 :BAN00028: 28 0.294291 0.341290 2.00000000 :BAN00029: 29 0.314141 0.374238 2.00000000 :BAN00030: 30 0.349181 0.414341 2.00000000 :BAN00031: 31 0.353541 0.463001 2.00000000 :BAN00032: 32 0.396252 0.470910 2.00000000 :BAN00033: 33 0.402971 0.485112 1.96461244 :BAN00034: 34 0.427703 0.515630 1.74939313 :BAN00035: 35 0.441778 0.567817 0.27603858 :BAN00036: 36 0.465448 0.631876 0.00996734 :BAN00037: 37 0.529114 0.673347 0.00000000 :BAN00038: 38 0.534040 0.737285 0.00000000 :BAN00039: 39 0.675728 0.800610 0.00000000 :BAN00040: 40 0.728033 0.839292 0.00000000 :BAN00041: 41 0.789215 0.889459 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2227 0.0310 2.1342 4.3333 0.0000 1.2493 1.2971 1.1674 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3980 0.2523 6.1443 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.991610 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511910.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4997 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.650972 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279500 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781528 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725858747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318201184 Ry :2S 001: 2S -59.244524967 Ry :2PP001: 2P* -50.946521177 Ry :2P 001: 2P -50.029116995 Ry :3S 001: 3S -5.913896040 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.117 0.000 0.000 263.117 :1S 002: 1S -860.156754252 Ry :2S 002: 2S -108.289474506 Ry :2PP002: 2P* -96.645978658 Ry :2P 002: 2P -93.958700960 Ry :3S 002: 3S -13.047614762 Ry :3PP002: 3P* -9.136624782 Ry :3P 002: 3P -8.767613605 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255850907 Ry :2S 003: 2S -29.454337114 Ry :2PP003: 2P* -23.783576446 Ry :2P 003: 2P -23.512507226 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008362 0.000000 14883.070831 14889.079193 :RTO002: 2 39.343940 0.000000 34991.526144 35030.870085 :RTO003: 3 61.081442 0.000000 6037.130150 6098.211592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895807 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006789 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002061 :DIS : CHARGE DISTANCE ( 0.0011238 for atom 1 spin 1) 0.0007623 :BIG check (qbig,qrms,qtot) 0.375D-03 0.591D-03 0.762D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01611 DISTAN 0.0001765 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002360 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 2.7613 Expected 0.9225 Next 0.2588 All 2.7494 :INFO : Bounds 0.493D-01 0.200D+00 0.386D+00 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.322 RED 2.761 PRED 0.923 NEXT 0.259 :INFO : DMIXM and Projections 0.493D-01 0.259D+00 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.183D-03 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.561D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000515 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.972 0.000 0.000 -84.972 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.972 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.972000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.99435 *10**21 V / m**2 V20 TOT/SRF= 1.72716 -0.02499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99718 0.00000 0.00000 -0.99718 0.00000 0.00000 0.00000 -0.99718 0.00000 0.00000 -0.99718 0.00000 0.00000 0.00000 1.99435 0.00000 0.00000 1.99435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64831 *10**21 V / m**2 V20 TOT/SRF= 2.29351 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32416 0.00000 0.00000 -1.32416 0.00000 0.00000 0.00000 -1.32416 0.00000 0.00000 -1.32416 0.00000 0.00000 0.00000 2.64831 0.00000 0.00000 2.64831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82281 *10**21 V / m**2 V20 TOT/SRF= -0.71258 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41141 0.00000 0.00000 0.41141 0.00000 0.00000 0.00000 0.41141 0.00000 0.00000 0.41141 0.00000 0.00000 0.00000 -0.82281 0.00000 0.00000 -0.82281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.911 0.000 0.000 -347.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934870E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934870E-02 :DEN : DENSITY INTEGRALS = -6541.718154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99546 -0.76657 v5,v5c,v5x -1.76202 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251500 -3.4251500 -3.4186894 -3.4186577 -3.4186577 :EIG00006: -3.4172520 -2.4782078 -2.0547552 -2.0547552 -2.0546351 :EIG00011: -2.0546351 -2.0545791 -2.0537135 -2.0532908 -2.0532535 :EIG00016: -2.0524472 -2.0521875 -1.0825120 -1.0825120 -1.0812843 :EIG00021: -0.3962090 -0.2535405 0.0990738 0.2383129 0.2509940 :EIG00026: 0.2509940 0.3007040 0.3412956 0.3412956 0.4098157 :EIG00031: 0.4167382 0.4628734 0.4817884 0.4817884 0.5103251 :EIG00036: 0.6163646 0.6657868 0.6657868 0.7163263 0.7707413 :EIG00041: 0.8424762 0.8547781 0.8591242 0.8877748 0.8877748 :EIG00046: 0.9090477 1.1133319 1.1964599 1.1964599 1.2130182 :EIG00051: 1.2539103 1.2539103 1.4579106 1.4732264 1.4738604 :EIG00056: 1.4738604 1.4876866 1.5587073 1.6444181 1.6869465 :EIG00061: 1.8240537 1.8338529 1.8985419 1.8985419 1.9211124 :EIG00066: 1.9211124 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250994 0.282421 2.00000000 :BAN00027: 27 0.263108 0.309333 2.00000000 :BAN00028: 28 0.294294 0.341296 2.00000000 :BAN00029: 29 0.314144 0.374241 2.00000000 :BAN00030: 30 0.349186 0.414348 2.00000000 :BAN00031: 31 0.353550 0.462998 2.00000000 :BAN00032: 32 0.396254 0.470911 2.00000000 :BAN00033: 33 0.402975 0.485118 1.96460235 :BAN00034: 34 0.427707 0.515633 1.74937539 :BAN00035: 35 0.441784 0.567819 0.27604663 :BAN00036: 36 0.465449 0.631875 0.00997563 :BAN00037: 37 0.529115 0.673347 0.00000000 :BAN00038: 38 0.534041 0.737284 0.00000000 :BAN00039: 39 0.675729 0.800613 0.00000000 :BAN00040: 40 0.728032 0.839293 0.00000000 :BAN00041: 41 0.789216 0.889458 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2227 0.0310 2.1342 4.3333 0.0000 1.2493 1.2972 1.1674 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3980 0.2523 6.1443 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.995780 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511910.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4997 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.650688 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2856 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781630 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725960432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318217818 Ry :2S 001: 2S -59.244540683 Ry :2PP001: 2P* -50.946537261 Ry :2P 001: 2P -50.029133042 Ry :3S 001: 3S -5.913897103 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.030 0.000 0.000 263.030 :1S 002: 1S -860.156769998 Ry :2S 002: 2S -108.289487692 Ry :2PP002: 2P* -96.645992239 Ry :2P 002: 2P -93.958714489 Ry :3S 002: 3S -13.047624548 Ry :3PP002: 3P* -9.136634522 Ry :3P 002: 3P -8.767623281 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255852162 Ry :2S 003: 2S -29.454339087 Ry :2PP003: 2P* -23.783578318 Ry :2P 003: 2P -23.512509103 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008265 0.000000 14883.070693 14889.078957 :RTO002: 2 39.344149 0.000000 34991.526610 35030.870759 :RTO003: 3 61.081459 0.000000 6037.130088 6098.211547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772766 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300519 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001826 :DIS : CHARGE DISTANCE ( 0.0010667 for atom 1 spin 1) 0.0007163 :BIG check (qbig,qrms,qtot) 0.356D-03 0.558D-03 0.716D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01627 DISTAN 0.0001671 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002175 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.9344 Expected 0.2588 Next 0.2730 All 0.9242 :INFO : Bounds 0.533D-01 0.200D+00 0.366D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.170 RED 0.934 PRED 0.259 NEXT 0.273 :INFO : DMIXM and Projections 0.533D-01 0.273D+00 :DIRP : |BROYD|= 0.294D-03 |PRATT|= 0.181D-03 ANGLE= 101.9 DEGREES :DIRB : |BROYD|= 0.628D-03 |PRATT|= 0.559D-03 ANGLE= 124.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903296 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.881 0.000 0.000 -84.881 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.881 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.99594 *10**21 V / m**2 V20 TOT/SRF= 1.72854 -0.02496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99797 0.00000 0.00000 -0.99797 0.00000 0.00000 0.00000 -0.99797 0.00000 0.00000 -0.99797 0.00000 0.00000 0.00000 1.99594 0.00000 0.00000 1.99594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64745 *10**21 V / m**2 V20 TOT/SRF= 2.29276 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32373 0.00000 0.00000 -1.32373 0.00000 0.00000 0.00000 -1.32373 0.00000 0.00000 -1.32373 0.00000 0.00000 0.00000 2.64745 0.00000 0.00000 2.64745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82250 *10**21 V / m**2 V20 TOT/SRF= -0.71231 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41125 0.00000 0.00000 0.41125 0.00000 0.00000 0.00000 0.41125 0.00000 0.00000 0.41125 0.00000 0.00000 0.00000 -0.82250 0.00000 0.00000 -0.82250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.360 0.000 0.000 -348.360 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336167E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933161E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933161E-02 :DEN : DENSITY INTEGRALS = -6541.718270 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74706 -0.08483 -0.66222 v5,v5c,v5x -0.74706 -0.08483 -0.66222 :VZERY:v0,v0c,v0x -1.76201 -0.99545 -0.76656 v5,v5c,v5x -1.76201 -0.99545 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251497 -3.4251497 -3.4186975 -3.4186573 -3.4186573 :EIG00006: -3.4172600 -2.4781883 -2.0547595 -2.0547595 -2.0546394 :EIG00011: -2.0546394 -2.0545833 -2.0537177 -2.0532961 -2.0532587 :EIG00016: -2.0524523 -2.0521926 -1.0824913 -1.0824913 -1.0812699 :EIG00021: -0.3962181 -0.2535492 0.0990719 0.2383058 0.2509828 :EIG00026: 0.2509828 0.3006976 0.3412843 0.3412843 0.4098083 :EIG00031: 0.4167268 0.4628716 0.4817792 0.4817792 0.5103237 :EIG00036: 0.6163718 0.6657852 0.6657852 0.7163195 0.7707393 :EIG00041: 0.8424942 0.8547700 0.8591336 0.8877830 0.8877830 :EIG00046: 0.9090349 1.1133282 1.1964532 1.1964532 1.2130178 :EIG00051: 1.2539053 1.2539053 1.4579060 1.4732153 1.4738548 :EIG00056: 1.4738548 1.4876810 1.5586993 1.6444114 1.6869527 :EIG00061: 1.8240415 1.8338450 1.8985403 1.8985403 1.9211055 :EIG00066: 1.9211055 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250983 0.282417 2.00000000 :BAN00027: 27 0.263100 0.309326 2.00000000 :BAN00028: 28 0.294287 0.341284 2.00000000 :BAN00029: 29 0.314136 0.374234 2.00000000 :BAN00030: 30 0.349176 0.414337 2.00000000 :BAN00031: 31 0.353537 0.462996 2.00000000 :BAN00032: 32 0.396249 0.470909 2.00000000 :BAN00033: 33 0.402968 0.485109 1.96461325 :BAN00034: 34 0.427701 0.515627 1.74938924 :BAN00035: 35 0.441775 0.567814 0.27603187 :BAN00036: 36 0.465446 0.631883 0.00996564 :BAN00037: 37 0.529111 0.673345 0.00000000 :BAN00038: 38 0.534037 0.737282 0.00000000 :BAN00039: 39 0.675726 0.800611 0.00000000 :BAN00040: 40 0.728040 0.839295 0.00000000 :BAN00041: 41 0.789218 0.889466 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130980 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2227 0.0310 2.1342 4.3333 0.0000 1.2493 1.2972 1.1674 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3980 0.2523 6.1443 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.992942 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511910.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4997 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.651342 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279470 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726158485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318195804 Ry :2S 001: 2S -59.244520389 Ry :2PP001: 2P* -50.946516377 Ry :2P 001: 2P -50.029112216 Ry :3S 001: 3S -5.913898212 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.314 0.000 0.000 263.314 :1S 002: 1S -860.156780867 Ry :2S 002: 2S -108.289498360 Ry :2PP002: 2P* -96.646003097 Ry :2P 002: 2P -93.958725322 Ry :3S 002: 3S -13.047629228 Ry :3PP002: 3P* -9.136639153 Ry :3P 002: 3P -8.767627792 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255836057 Ry :2S 003: 2S -29.454319787 Ry :2PP003: 2P* -23.783559378 Ry :2P 003: 2P -23.512490143 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008394 0.000000 14883.070952 14889.079346 :RTO002: 2 39.344062 0.000000 34991.526329 35030.870391 :RTO003: 3 61.081308 0.000000 6037.130202 6098.211510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895906 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903296 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006711 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002409 :DIS : CHARGE DISTANCE ( 0.0011436 for atom 1 spin 1) 0.0007740 :BIG check (qbig,qrms,qtot) 0.381D-03 0.598D-03 0.774D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01607 DISTAN 0.0001740 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002350 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 1.0609 Expected 0.2730 Next 0.2527 All 1.0766 :INFO : Bounds 0.495D-01 0.200D+00 0.396D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 4.045 RED 1.061 PRED 0.273 NEXT 0.253 :INFO : DMIXM and Projections 0.495D-01 0.253D+00 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.170D-03 ANGLE= 50.2 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.557D-03 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903261 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000518 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.046 0.000 0.000 -85.046 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.046 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.046000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.99563 *10**21 V / m**2 V20 TOT/SRF= 1.72826 -0.02496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99781 0.00000 0.00000 -0.99781 0.00000 0.00000 0.00000 -0.99781 0.00000 0.00000 -0.99781 0.00000 0.00000 0.00000 1.99563 0.00000 0.00000 1.99563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64754 *10**21 V / m**2 V20 TOT/SRF= 2.29283 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32377 0.00000 0.00000 -1.32377 0.00000 0.00000 0.00000 -1.32377 0.00000 0.00000 -1.32377 0.00000 0.00000 0.00000 2.64754 0.00000 0.00000 2.64754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82254 *10**21 V / m**2 V20 TOT/SRF= -0.71234 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41127 0.00000 0.00000 0.41127 0.00000 0.00000 0.00000 0.41127 0.00000 0.00000 0.41127 0.00000 0.00000 0.00000 -0.82254 0.00000 0.00000 -0.82254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.265 0.000 0.000 -348.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336222E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933139E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933139E-02 :DEN : DENSITY INTEGRALS = -6541.717813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74706 -0.08484 -0.66222 v5,v5c,v5x -0.74706 -0.08484 -0.66222 :VZERY:v0,v0c,v0x -1.76201 -0.99544 -0.76656 v5,v5c,v5x -1.76201 -0.99544 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251527 -3.4251527 -3.4186976 -3.4186603 -3.4186603 :EIG00006: -3.4172602 -2.4781933 -2.0547618 -2.0547618 -2.0546417 :EIG00011: -2.0546417 -2.0545856 -2.0537200 -2.0532983 -2.0532609 :EIG00016: -2.0524545 -2.0521948 -1.0824965 -1.0824965 -1.0812741 :EIG00021: -0.3962183 -0.2535496 0.0990705 0.2383054 0.2509831 :EIG00026: 0.2509831 0.3006967 0.3412847 0.3412847 0.4098077 :EIG00031: 0.4167271 0.4628694 0.4817791 0.4817791 0.5103212 :EIG00036: 0.6163679 0.6657831 0.6657831 0.7163189 0.7707374 :EIG00041: 0.8424892 0.8547695 0.8591298 0.8877800 0.8877800 :EIG00046: 0.9090356 1.1133271 1.1964527 1.1964527 1.2130156 :EIG00051: 1.2539045 1.2539045 1.4579052 1.4732154 1.4738537 :EIG00056: 1.4738537 1.4876803 1.5586987 1.6444105 1.6869488 :EIG00061: 1.8240421 1.8338451 1.8985387 1.8985387 1.9211049 :EIG00066: 1.9211049 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250983 0.282416 2.00000000 :BAN00027: 27 0.263099 0.309325 2.00000000 :BAN00028: 28 0.294286 0.341285 2.00000000 :BAN00029: 29 0.314136 0.374234 2.00000000 :BAN00030: 30 0.349176 0.414337 2.00000000 :BAN00031: 31 0.353538 0.462994 2.00000000 :BAN00032: 32 0.396248 0.470907 2.00000000 :BAN00033: 33 0.402967 0.485109 1.96461046 :BAN00034: 34 0.427700 0.515626 1.74938616 :BAN00035: 35 0.441775 0.567813 0.27603593 :BAN00036: 36 0.465444 0.631879 0.00996745 :BAN00037: 37 0.529110 0.673343 0.00000000 :BAN00038: 38 0.534035 0.737280 0.00000000 :BAN00039: 39 0.675724 0.800610 0.00000000 :BAN00040: 40 0.728036 0.839292 0.00000000 :BAN00041: 41 0.789215 0.889463 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2227 0.0310 2.1342 4.3333 0.0000 1.2493 1.2972 1.1674 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3980 0.2523 6.1443 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.993873 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511910.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4997 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.651237 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279478 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781487 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726277832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318206389 Ry :2S 001: 2S -59.244529801 Ry :2PP001: 2P* -50.946526056 Ry :2P 001: 2P -50.029121870 Ry :3S 001: 3S -5.913900654 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.265 0.000 0.000 263.265 :1S 002: 1S -860.156783380 Ry :2S 002: 2S -108.289500617 Ry :2PP002: 2P* -96.646005381 Ry :2P 002: 2P -93.958727602 Ry :3S 002: 3S -13.047631544 Ry :3PP002: 3P* -9.136641467 Ry :3P 002: 3P -8.767630107 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255840137 Ry :2S 003: 2S -29.454324673 Ry :2PP003: 2P* -23.783564181 Ry :2P 003: 2P -23.512494951 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008359 0.000000 14883.071108 14889.079467 :RTO002: 2 39.344093 0.000000 34991.526288 35030.870381 :RTO003: 3 61.081343 0.000000 6037.130194 6098.211536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903261 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006656 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002344 :DIS : CHARGE DISTANCE ( 0.0011131 for atom 1 spin 1) 0.0007584 :BIG check (qbig,qrms,qtot) 0.371D-03 0.585D-03 0.758D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01604 DISTAN 0.0001714 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002292 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.9802 Expected 0.2527 Next 0.2228 All 0.9761 :INFO : Bounds 0.507D-01 0.200D+00 0.449D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 0.980 PRED 0.253 NEXT 0.223 :INFO : DMIXM and Projections 0.507D-01 0.223D+00 :DIRP : |BROYD|= 0.658D-03 |PRATT|= 0.166D-03 ANGLE= 123.6 DEGREES :DIRB : |BROYD|= 0.206D-02 |PRATT|= 0.556D-03 ANGLE= 141.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.000 0.000 0.000 -85.000 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 2.00004 *10**21 V / m**2 V20 TOT/SRF= 1.73209 -0.02499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00002 0.00000 0.00000 -1.00002 0.00000 0.00000 0.00000 -1.00002 0.00000 0.00000 -1.00002 0.00000 0.00000 0.00000 2.00004 0.00000 0.00000 2.00004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.64777 *10**21 V / m**2 V20 TOT/SRF= 2.29303 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32388 0.00000 0.00000 -1.32388 0.00000 0.00000 0.00000 -1.32388 0.00000 0.00000 -1.32388 0.00000 0.00000 0.00000 2.64777 0.00000 0.00000 2.64777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.82217 *10**21 V / m**2 V20 TOT/SRF= -0.71202 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41109 0.00000 0.00000 0.41109 0.00000 0.00000 0.00000 0.41109 0.00000 0.00000 0.41109 0.00000 0.00000 0.00000 -0.82217 0.00000 0.00000 -0.82217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.323 0.000 0.000 -349.323 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335526E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934687E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934687E-02 :DEN : DENSITY INTEGRALS = -6541.724331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74700 -0.08477 -0.66223 v5,v5c,v5x -0.74700 -0.08477 -0.66223 :VZERY:v0,v0c,v0x -1.76203 -0.99547 -0.76656 v5,v5c,v5x -1.76203 -0.99547 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251172 -3.4251172 -3.4186984 -3.4186243 -3.4186243 :EIG00006: -3.4172609 -2.4781379 -2.0547183 -2.0547183 -2.0545982 :EIG00011: -2.0545982 -2.0545418 -2.0536763 -2.0532553 -2.0532179 :EIG00016: -2.0524111 -2.0521514 -1.0824392 -1.0824392 -1.0812254 :EIG00021: -0.3962090 -0.2535365 0.0990910 0.2383126 0.2509838 :EIG00026: 0.2509838 0.3007078 0.3412858 0.3412858 0.4098172 :EIG00031: 0.4167258 0.4628955 0.4817820 0.4817820 0.5103516 :EIG00036: 0.6164187 0.6658137 0.6658137 0.7163331 0.7707661 :EIG00041: 0.8425470 0.8547799 0.8591766 0.8878165 0.8878165 :EIG00046: 0.9090319 1.1133444 1.1964643 1.1964643 1.2130476 :EIG00051: 1.2539194 1.2539194 1.4579199 1.4732224 1.4738722 :EIG00056: 1.4738722 1.4876940 1.5587123 1.6444275 1.6869985 :EIG00061: 1.8240412 1.8338483 1.8985610 1.8985610 1.9211170 :EIG00066: 1.9211170 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250984 0.282438 2.00000000 :BAN00027: 27 0.263105 0.309336 2.00000000 :BAN00028: 28 0.294301 0.341286 2.00000000 :BAN00029: 29 0.314146 0.374243 2.00000000 :BAN00030: 30 0.349176 0.414337 2.00000000 :BAN00031: 31 0.353528 0.463020 2.00000000 :BAN00032: 32 0.396263 0.470932 2.00000000 :BAN00033: 33 0.402974 0.485112 1.96464917 :BAN00034: 34 0.427711 0.515645 1.74942383 :BAN00035: 35 0.441780 0.567833 0.27598911 :BAN00036: 36 0.465469 0.631927 0.00993789 :BAN00037: 37 0.529130 0.673373 0.00000000 :BAN00038: 38 0.534055 0.737307 0.00000000 :BAN00039: 39 0.675750 0.800630 0.00000000 :BAN00040: 40 0.728085 0.839327 0.00000000 :BAN00041: 41 0.789251 0.889502 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2228 0.0310 2.1342 4.3333 0.0000 1.2494 1.2971 1.1673 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3980 0.2523 6.1444 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.981982 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511910.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0537 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4996 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.652499 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279392 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781087 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724452529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318084179 Ry :2S 001: 2S -59.244420839 Ry :2PP001: 2P* -50.946414038 Ry :2P 001: 2P -50.029010146 Ry :3S 001: 3S -5.913872249 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.766 0.000 0.000 263.766 :1S 002: 1S -860.156727595 Ry :2S 002: 2S -108.289449907 Ry :2PP002: 2P* -96.645953940 Ry :2P 002: 2P -93.958676259 Ry :3S 002: 3S -13.047586885 Ry :3PP002: 3P* -9.136596917 Ry :3P 002: 3P -8.767585686 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793861 Ry :2S 003: 2S -29.454270219 Ry :2PP003: 2P* -23.783510545 Ry :2P 003: 2P -23.512441265 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008790 0.000000 14883.068803 14889.077593 :RTO002: 2 39.343560 0.000000 34991.526925 35030.870485 :RTO003: 3 61.080966 0.000000 6037.130221 6098.211187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1301988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895391 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014883 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002932 :DIS : CHARGE DISTANCE ( 0.0014883 for atom 1 spin 1) 0.0009528 :BIG check (qbig,qrms,qtot) 0.496D-03 0.750D-03 0.953D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01657 DISTAN 0.0002094 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003005 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 1.2674 Expected 0.2228 Next 0.1851 All 1.3039 :INFO : Bounds 0.389D-01 0.200D+00 0.540D+00 0.389D-01 :DIRM : MEMORY 8/8 RESCALE 3.836 RED 1.267 PRED 0.223 NEXT 0.185 :INFO : DMIXM and Projections 0.389D-01 0.185D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.152D-03 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.537D-03 |PRATT|= 0.555D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.557 0.000 0.000 -85.557 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.557 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.557000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.99907 *10**21 V / m**2 V20 TOT/SRF= 1.73125 -0.02499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99954 0.00000 0.00000 -0.99954 0.00000 0.00000 0.00000 -0.99954 0.00000 0.00000 -0.99954 0.00000 0.00000 0.00000 1.99907 0.00000 0.00000 1.99907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64771 *10**21 V / m**2 V20 TOT/SRF= 2.29299 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32386 0.00000 0.00000 -1.32386 0.00000 0.00000 0.00000 -1.32386 0.00000 0.00000 -1.32386 0.00000 0.00000 0.00000 2.64771 0.00000 0.00000 2.64771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.82227 *10**21 V / m**2 V20 TOT/SRF= -0.71211 -0.04050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41114 0.00000 0.00000 0.41114 0.00000 0.00000 0.00000 0.41114 0.00000 0.00000 0.41114 0.00000 0.00000 0.00000 -0.82227 0.00000 0.00000 -0.82227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.132 0.000 0.000 -349.132 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934293E-02 :DEN : DENSITY INTEGRALS = -6541.722648 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74701 -0.08479 -0.66223 v5,v5c,v5x -0.74701 -0.08479 -0.66223 :VZERY:v0,v0c,v0x -1.76202 -0.99546 -0.76656 v5,v5c,v5x -1.76202 -0.99546 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251324 -3.4251324 -3.4187034 -3.4186396 -3.4186396 :EIG00006: -3.4172659 -2.4781501 -2.0547261 -2.0547261 -2.0546060 :EIG00011: -2.0546060 -2.0545497 -2.0536842 -2.0532629 -2.0532255 :EIG00016: -2.0524189 -2.0521592 -1.0824518 -1.0824518 -1.0812360 :EIG00021: -0.3962115 -0.2535397 0.0990853 0.2383073 0.2509809 :EIG00026: 0.2509809 0.3006994 0.3412835 0.3412835 0.4098117 :EIG00031: 0.4167221 0.4628830 0.4817779 0.4817779 0.5103378 :EIG00036: 0.6164077 0.6658051 0.6658051 0.7163297 0.7707583 :EIG00041: 0.8425345 0.8547752 0.8591662 0.8878082 0.8878082 :EIG00046: 0.9090310 1.1133405 1.1964607 1.1964607 1.2130397 :EIG00051: 1.2539154 1.2539154 1.4579157 1.4732210 1.4738673 :EIG00056: 1.4738673 1.4876900 1.5587077 1.6444228 1.6869874 :EIG00061: 1.8240412 1.8338466 1.8985552 1.8985552 1.9211137 :EIG00066: 1.9211137 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250981 0.282432 2.00000000 :BAN00027: 27 0.263101 0.309328 2.00000000 :BAN00028: 28 0.294295 0.341283 2.00000000 :BAN00029: 29 0.314140 0.374235 2.00000000 :BAN00030: 30 0.349172 0.414333 2.00000000 :BAN00031: 31 0.353527 0.463007 2.00000000 :BAN00032: 32 0.396256 0.470925 2.00000000 :BAN00033: 33 0.402967 0.485108 1.96464465 :BAN00034: 34 0.427705 0.515638 1.74941540 :BAN00035: 35 0.441774 0.567826 0.27600157 :BAN00036: 36 0.465461 0.631916 0.00993839 :BAN00037: 37 0.529120 0.673365 0.00000000 :BAN00038: 38 0.534045 0.737299 0.00000000 :BAN00039: 39 0.675743 0.800624 0.00000000 :BAN00040: 40 0.728074 0.839318 0.00000000 :BAN00041: 41 0.789242 0.889493 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2228 0.0310 2.1342 4.3333 0.0000 1.2494 1.2971 1.1673 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3980 0.2523 6.1444 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.985230 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511910.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0537 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4996 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.652397 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279402 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781182 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724981799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318121942 Ry :2S 001: 2S -59.244455403 Ry :2PP001: 2P* -50.946449373 Ry :2P 001: 2P -50.029045407 Ry :3S 001: 3S -5.913885409 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.680 0.000 0.000 263.680 :1S 002: 1S -860.156735594 Ry :2S 002: 2S -108.289457315 Ry :2PP002: 2P* -96.645961397 Ry :2P 002: 2P -93.958683709 Ry :3S 002: 3S -13.047594810 Ry :3PP002: 3P* -9.136604839 Ry :3P 002: 3P -8.767593617 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255803229 Ry :2S 003: 2S -29.454281948 Ry :2PP003: 2P* -23.783522035 Ry :2P 003: 2P -23.512452770 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008698 0.000000 14883.069402 14889.078100 :RTO002: 2 39.343635 0.000000 34991.526695 35030.870330 :RTO003: 3 61.081040 0.000000 6037.130210 6098.211250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1302099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895393 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013895 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007402 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002863 :DIS : CHARGE DISTANCE ( 0.0013895 for atom 1 spin 1) 0.0009091 :BIG check (qbig,qrms,qtot) 0.463D-03 0.710D-03 0.909D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01644 DISTAN 0.0002013 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002803 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 0.9472 Expected 0.1851 Next 0.1662 All 0.9348 :INFO : Bounds 0.416D-01 0.200D+00 0.602D+00 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 3.743 RED 0.947 PRED 0.185 NEXT 0.166 :INFO : DMIXM and Projections 0.416D-01 0.166D+00 :DIRP : |BROYD|= 0.100D-03 |PRATT|= 0.153D-03 ANGLE= 74.2 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.554D-03 ANGLE= 67.8 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903434 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.452 0.000 0.000 -85.452 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.452 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.452000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.99814 *10**21 V / m**2 V20 TOT/SRF= 1.73044 -0.02497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99907 0.00000 0.00000 -0.99907 0.00000 0.00000 0.00000 -0.99907 0.00000 0.00000 -0.99907 0.00000 0.00000 0.00000 1.99814 0.00000 0.00000 1.99814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.64789 *10**21 V / m**2 V20 TOT/SRF= 2.29314 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32395 0.00000 0.00000 -1.32395 0.00000 0.00000 0.00000 -1.32395 0.00000 0.00000 -1.32395 0.00000 0.00000 0.00000 2.64789 0.00000 0.00000 2.64789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37889E+00 :EFG003: EFG = -0.82230 *10**21 V / m**2 V20 TOT/SRF= -0.71213 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41115 0.00000 0.00000 0.41115 0.00000 0.00000 0.00000 0.41115 0.00000 0.00000 0.41115 0.00000 0.00000 0.00000 -0.82230 0.00000 0.00000 -0.82230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.853 0.000 0.000 -348.853 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934812E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934812E-02 :DEN : DENSITY INTEGRALS = -6541.722507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74703 -0.08480 -0.66222 v5,v5c,v5x -0.74703 -0.08480 -0.66222 :VZERY:v0,v0c,v0x -1.76203 -0.99547 -0.76656 v5,v5c,v5x -1.76203 -0.99547 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251203 -3.4251203 -3.4186935 -3.4186275 -3.4186275 :EIG00006: -3.4172560 -2.4781562 -2.0547330 -2.0547330 -2.0546129 :EIG00011: -2.0546129 -2.0545566 -2.0536911 -2.0532699 -2.0532325 :EIG00016: -2.0524258 -2.0521661 -1.0824584 -1.0824584 -1.0812409 :EIG00021: -0.3962084 -0.2535374 0.0990878 0.2383169 0.2509885 :EIG00026: 0.2509885 0.3007128 0.3412901 0.3412901 0.4098185 :EIG00031: 0.4167313 0.4628957 0.4817863 0.4817863 0.5103507 :EIG00036: 0.6164034 0.6658068 0.6658068 0.7163318 0.7707605 :EIG00041: 0.8425276 0.8547818 0.8591627 0.8878059 0.8878059 :EIG00046: 0.9090377 1.1133408 1.1964645 1.1964645 1.2130403 :EIG00051: 1.2539180 1.2539180 1.4579187 1.4732231 1.4738695 :EIG00056: 1.4738695 1.4876934 1.5587124 1.6444258 1.6869843 :EIG00061: 1.8240452 1.8338515 1.8985572 1.8985572 1.9211166 :EIG00066: 1.9211166 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250989 0.282435 2.00000000 :BAN00027: 27 0.263109 0.309341 2.00000000 :BAN00028: 28 0.294301 0.341290 2.00000000 :BAN00029: 29 0.314149 0.374248 2.00000000 :BAN00030: 30 0.349183 0.414342 2.00000000 :BAN00031: 31 0.353537 0.463020 2.00000000 :BAN00032: 32 0.396264 0.470928 2.00000000 :BAN00033: 33 0.402978 0.485117 1.96462965 :BAN00034: 34 0.427713 0.515643 1.74940724 :BAN00035: 35 0.441784 0.567832 0.27599806 :BAN00036: 36 0.465465 0.631913 0.00994998 :BAN00037: 37 0.529130 0.673366 0.00000000 :BAN00038: 38 0.534055 0.737303 0.00000000 :BAN00039: 39 0.675745 0.800626 0.00000000 :BAN00040: 40 0.728071 0.839318 0.00000000 :BAN00041: 41 0.789242 0.889491 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2227 0.0310 2.1342 4.3333 0.0000 1.2493 1.2971 1.1673 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3980 0.2523 6.1443 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.984686 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511910.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0537 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4996 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.651879 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781240 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724825899 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318117173 Ry :2S 001: 2S -59.244448837 Ry :2PP001: 2P* -50.946443103 Ry :2P 001: 2P -50.029039109 Ry :3S 001: 3S -5.913874213 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.521 0.000 0.000 263.521 :1S 002: 1S -860.156750407 Ry :2S 002: 2S -108.289470016 Ry :2PP002: 2P* -96.645974491 Ry :2P 002: 2P -93.958696751 Ry :3S 002: 3S -13.047602232 Ry :3PP002: 3P* -9.136612199 Ry :3P 002: 3P -8.767600872 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255809410 Ry :2S 003: 2S -29.454287983 Ry :2PP003: 2P* -23.783528076 Ry :2P 003: 2P -23.512458810 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008631 0.000000 14883.069298 14889.077929 :RTO002: 2 39.343786 0.000000 34991.527033 35030.870819 :RTO003: 3 61.081097 0.000000 6037.130187 6098.211285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1301280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903434 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002584 :DIS : CHARGE DISTANCE ( 0.0013789 for atom 1 spin 1) 0.0008848 :BIG check (qbig,qrms,qtot) 0.460D-03 0.697D-03 0.885D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01651 DISTAN 0.0001963 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002796 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9863 Expected 0.1662 Next 0.0651 All 0.9960 :INFO : Bounds 0.418D-01 0.200D+00 0.153D+01 0.418D-01 :DIRM : MEMORY 8/8 RESCALE 3.661 RED 0.986 PRED 0.166 NEXT 0.065 :INFO : DMIXM and Projections 0.418D-01 0.651D-01 :DIRP : |BROYD|= 0.538D-03 |PRATT|= 0.146D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.553D-03 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.332 0.000 0.000 -85.332 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.332 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.332000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.99141 *10**21 V / m**2 V20 TOT/SRF= 1.72461 -0.02482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99571 0.00000 0.00000 -0.99571 0.00000 0.00000 0.00000 -0.99571 0.00000 0.00000 -0.99571 0.00000 0.00000 0.00000 1.99141 0.00000 0.00000 1.99141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.64710 *10**21 V / m**2 V20 TOT/SRF= 2.29246 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32355 0.00000 0.00000 -1.32355 0.00000 0.00000 0.00000 -1.32355 0.00000 0.00000 -1.32355 0.00000 0.00000 0.00000 2.64710 0.00000 0.00000 2.64710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82182 *10**21 V / m**2 V20 TOT/SRF= -0.71172 -0.04053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41091 0.00000 0.00000 0.41091 0.00000 0.00000 0.00000 0.41091 0.00000 0.00000 0.41091 0.00000 0.00000 0.00000 -0.82182 0.00000 0.00000 -0.82182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.052 0.000 0.000 -348.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936134E-02 :DEN : DENSITY INTEGRALS = -6541.718560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74705 -0.08483 -0.66222 v5,v5c,v5x -0.74705 -0.08483 -0.66222 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76654 v5,v5c,v5x -1.76205 -0.99551 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251118 -3.4251118 -3.4187032 -3.4186193 -3.4186193 :EIG00006: -3.4172658 -2.4781495 -2.0547757 -2.0547757 -2.0546556 :EIG00011: -2.0546556 -2.0545991 -2.0537335 -2.0533145 -2.0532771 :EIG00016: -2.0524698 -2.0522100 -1.0824535 -1.0824535 -1.0812348 :EIG00021: -0.3962009 -0.2535343 0.0990983 0.2383392 0.2509939 :EIG00026: 0.2509939 0.3007385 0.3412977 0.3412977 0.4098142 :EIG00031: 0.4167280 0.4629130 0.4817931 0.4817931 0.5103680 :EIG00036: 0.6163987 0.6657982 0.6657982 0.7163397 0.7707629 :EIG00041: 0.8425253 0.8547938 0.8591650 0.8878133 0.8878133 :EIG00046: 0.9090464 1.1133413 1.1964767 1.1964767 1.2130420 :EIG00051: 1.2539275 1.2539275 1.4579303 1.4732246 1.4738729 :EIG00056: 1.4738729 1.4877055 1.5587206 1.6444321 1.6869839 :EIG00061: 1.8240553 1.8338723 1.8985700 1.8985700 1.9211257 :EIG00066: 1.9211257 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250994 0.282438 2.00000000 :BAN00027: 27 0.263130 0.309365 2.00000000 :BAN00028: 28 0.294308 0.341298 2.00000000 :BAN00029: 29 0.314162 0.374265 2.00000000 :BAN00030: 30 0.349202 0.414339 2.00000000 :BAN00031: 31 0.353554 0.463037 2.00000000 :BAN00032: 32 0.396271 0.470933 2.00000000 :BAN00033: 33 0.402989 0.485122 1.96460605 :BAN00034: 34 0.427714 0.515637 1.74944497 :BAN00035: 35 0.441788 0.567833 0.27600498 :BAN00036: 36 0.465469 0.631909 0.00994401 :BAN00037: 37 0.529138 0.673359 0.00000000 :BAN00038: 38 0.534064 0.737309 0.00000000 :BAN00039: 39 0.675748 0.800632 0.00000000 :BAN00040: 40 0.728072 0.839323 0.00000000 :BAN00041: 41 0.789242 0.889495 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2227 0.0310 2.1342 4.3333 0.0000 1.2494 1.2970 1.1673 2.5091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3980 0.2523 6.1443 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.978959 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4997 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.651727 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279444 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781421 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725372879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318176595 Ry :2S 001: 2S -59.244490142 Ry :2PP001: 2P* -50.946487248 Ry :2P 001: 2P -50.029082994 Ry :3S 001: 3S -5.913873893 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.111 0.000 0.000 263.111 :1S 002: 1S -860.156851685 Ry :2S 002: 2S -108.289557617 Ry :2PP002: 2P* -96.646064848 Ry :2P 002: 2P -93.958786742 Ry :3S 002: 3S -13.047648638 Ry :3PP002: 3P* -9.136658183 Ry :3P 002: 3P -8.767646057 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255801222 Ry :2S 003: 2S -29.454276776 Ry :2PP003: 2P* -23.783517123 Ry :2P 003: 2P -23.512447842 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008405 0.000000 14883.069635 14889.078040 :RTO002: 2 39.344303 0.000000 34991.528908 35030.873210 :RTO003: 3 61.081003 0.000000 6037.130131 6098.211135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002476 :DIS : CHARGE DISTANCE ( 0.0012766 for atom 1 spin 1) 0.0008129 :BIG check (qbig,qrms,qtot) 0.426D-03 0.642D-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 10.01679 DISTAN 0.0001845 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002600 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 0.9348 Expected 0.0651 Next 0.0665 All 0.9305 :INFO : Bounds 0.449D-01 0.200D+00 0.150D+01 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.582 RED 0.935 PRED 0.065 NEXT 0.067 :INFO : DMIXM and Projections 0.449D-01 0.665D-01 :DIRP : |BROYD|= 0.434D-04 |PRATT|= 0.145D-03 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.970D-04 |PRATT|= 0.552D-03 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810596 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902902 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000527 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.941 0.000 0.000 -84.941 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.941 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.941000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.99037 *10**21 V / m**2 V20 TOT/SRF= 1.72371 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99519 0.00000 0.00000 -0.99519 0.00000 0.00000 0.00000 -0.99519 0.00000 0.00000 -0.99519 0.00000 0.00000 0.00000 1.99037 0.00000 0.00000 1.99037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.64700 *10**21 V / m**2 V20 TOT/SRF= 2.29237 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32350 0.00000 0.00000 -1.32350 0.00000 0.00000 0.00000 -1.32350 0.00000 0.00000 -1.32350 0.00000 0.00000 0.00000 2.64700 0.00000 0.00000 2.64700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82182 *10**21 V / m**2 V20 TOT/SRF= -0.71171 -0.04053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41091 0.00000 0.00000 0.41091 0.00000 0.00000 0.00000 0.41091 0.00000 0.00000 0.41091 0.00000 0.00000 0.00000 -0.82182 0.00000 0.00000 -0.82182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.016 0.000 0.000 -348.016 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334446E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334446E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936150E-02 :DEN : DENSITY INTEGRALS = -6541.718160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74705 -0.08483 -0.66222 v5,v5c,v5x -0.74705 -0.08483 -0.66222 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76654 v5,v5c,v5x -1.76205 -0.99551 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251128 -3.4251128 -3.4187034 -3.4186203 -3.4186203 :EIG00006: -3.4172660 -2.4781496 -2.0547796 -2.0547796 -2.0546595 :EIG00011: -2.0546595 -2.0546030 -2.0537374 -2.0533186 -2.0532812 :EIG00016: -2.0524737 -2.0522140 -1.0824537 -1.0824537 -1.0812350 :EIG00021: -0.3962011 -0.2535349 0.0990985 0.2383401 0.2509939 :EIG00026: 0.2509939 0.3007393 0.3412977 0.3412977 0.4098138 :EIG00031: 0.4167277 0.4629127 0.4817932 0.4817932 0.5103676 :EIG00036: 0.6163975 0.6657967 0.6657967 0.7163397 0.7707621 :EIG00041: 0.8425245 0.8547939 0.8591645 0.8878134 0.8878134 :EIG00046: 0.9090469 1.1133409 1.1964770 1.1964770 1.2130414 :EIG00051: 1.2539277 1.2539277 1.4579306 1.4732241 1.4738726 :EIG00056: 1.4738726 1.4877059 1.5587204 1.6444320 1.6869831 :EIG00061: 1.8240558 1.8338736 1.8985704 1.8985704 1.9211259 :EIG00066: 1.9211259 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250994 0.282438 2.00000000 :BAN00027: 27 0.263131 0.309366 2.00000000 :BAN00028: 28 0.294307 0.341298 2.00000000 :BAN00029: 29 0.314163 0.374266 2.00000000 :BAN00030: 30 0.349203 0.414339 2.00000000 :BAN00031: 31 0.353555 0.463037 2.00000000 :BAN00032: 32 0.396271 0.470933 2.00000000 :BAN00033: 33 0.402989 0.485123 1.96460377 :BAN00034: 34 0.427714 0.515636 1.74944540 :BAN00035: 35 0.441788 0.567832 0.27600676 :BAN00036: 36 0.465469 0.631908 0.00994407 :BAN00037: 37 0.529138 0.673357 0.00000000 :BAN00038: 38 0.534064 0.737308 0.00000000 :BAN00039: 39 0.675747 0.800632 0.00000000 :BAN00040: 40 0.728071 0.839322 0.00000000 :BAN00041: 41 0.789241 0.889494 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130964 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2227 0.0310 2.1342 4.3333 0.0000 1.2494 1.2970 1.1673 2.5091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3980 0.2523 6.1443 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.979213 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0176 0.0105 0.4922 1.0197 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.4997 0.2531 0.0646 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.651729 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279445 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2855 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781441 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725460608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318183166 Ry :2S 001: 2S -59.244495467 Ry :2PP001: 2P* -50.946492794 Ry :2P 001: 2P -50.029088520 Ry :3S 001: 3S -5.913874886 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.100 0.000 0.000 263.100 :1S 002: 1S -860.156858509 Ry :2S 002: 2S -108.289563721 Ry :2PP002: 2P* -96.646071091 Ry :2P 002: 2P -93.958792967 Ry :3S 002: 3S -13.047652748 Ry :3PP002: 3P* -9.136662270 Ry :3P 002: 3P -8.767650104 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255801734 Ry :2S 003: 2S -29.454276859 Ry :2PP003: 2P* -23.783517252 Ry :2P 003: 2P -23.512447967 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008380 0.000000 14883.069720 14889.078101 :RTO002: 2 39.344355 0.000000 34991.528983 35030.873337 :RTO003: 3 61.081001 0.000000 6037.130135 6098.211136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896205 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902902 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012609 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002481 :DIS : CHARGE DISTANCE ( 0.0012609 for atom 1 spin 1) 0.0008035 :BIG check (qbig,qrms,qtot) 0.420D-03 0.634D-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 10.01678 DISTAN 0.0001825 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002569 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9886 Expected 0.0665 Next 0.1763 All 0.9881 :INFO : Bounds 0.454D-01 0.200D+00 0.567D+00 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 3.590 RED 0.989 PRED 0.067 NEXT 0.176 :INFO : DMIXM and Projections 0.454D-01 0.176D+00 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.145D-03 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.636D-02 |PRATT|= 0.552D-03 ANGLE= 16.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900157 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000526 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.916 0.000 0.000 -84.916 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.916 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.916000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45125E+00 :EFG001: EFG = 1.94739 *10**21 V / m**2 V20 TOT/SRF= 1.68649 -0.02458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97370 0.00000 0.00000 -0.97370 0.00000 0.00000 0.00000 -0.97370 0.00000 0.00000 -0.97370 0.00000 0.00000 0.00000 1.94739 0.00000 0.00000 1.94739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.64443 *10**21 V / m**2 V20 TOT/SRF= 2.29015 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32222 0.00000 0.00000 -1.32222 0.00000 0.00000 0.00000 -1.32222 0.00000 0.00000 -1.32222 0.00000 0.00000 0.00000 2.64443 0.00000 0.00000 2.64443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37874E+00 :EFG003: EFG = -0.82423 *10**21 V / m**2 V20 TOT/SRF= -0.71381 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41212 0.00000 0.00000 0.41212 0.00000 0.00000 0.00000 0.41212 0.00000 0.00000 0.41212 0.00000 0.00000 0.00000 -0.82423 0.00000 0.00000 -0.82423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.392 0.000 0.000 -345.392 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334485E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935924E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935924E-02 :DEN : DENSITY INTEGRALS = -6541.699706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74727 -0.08507 -0.66220 v5,v5c,v5x -0.74727 -0.08507 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76653 v5,v5c,v5x -1.76203 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252089 -3.4252089 -3.4187181 -3.4187181 -3.4186389 :EIG00006: -3.4172017 -2.4783076 -2.0549236 -2.0549236 -2.0548035 :EIG00011: -2.0548035 -2.0547476 -2.0538819 -2.0534626 -2.0534253 :EIG00016: -2.0526179 -2.0523582 -1.0826190 -1.0826190 -1.0813707 :EIG00021: -0.3962159 -0.2535687 0.0990612 0.2383434 0.2510220 :EIG00026: 0.2510220 0.3007311 0.3413188 0.3413188 0.4098243 :EIG00031: 0.4167769 0.4628454 0.4818200 0.4818200 0.5102897 :EIG00036: 0.6162557 0.6657159 0.6657159 0.7163186 0.7706827 :EIG00041: 0.8423532 0.8547847 0.8590372 0.8877182 0.8877182 :EIG00046: 0.9090966 1.1133085 1.1964643 1.1964643 1.2129624 :EIG00051: 1.2539022 1.2539022 1.4579091 1.4732178 1.4738405 :EIG00056: 1.4738405 1.4876895 1.5586977 1.6444048 1.6868523 :EIG00061: 1.8240899 1.8339018 1.8985277 1.8985277 1.9211142 :EIG00066: 1.9211142 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251022 0.282380 2.00000000 :BAN00027: 27 0.263140 0.309360 2.00000000 :BAN00028: 28 0.294281 0.341319 2.00000000 :BAN00029: 29 0.314154 0.374267 2.00000000 :BAN00030: 30 0.349240 0.414384 2.00000000 :BAN00031: 31 0.353631 0.462970 2.00000000 :BAN00032: 32 0.396249 0.470876 2.00000000 :BAN00033: 33 0.403006 0.485147 1.96445673 :BAN00034: 34 0.427713 0.515604 1.74928596 :BAN00035: 35 0.441812 0.567790 0.27619373 :BAN00036: 36 0.465412 0.631777 0.01007426 :BAN00037: 37 0.529106 0.673280 0.00000000 :BAN00038: 38 0.534034 0.737236 0.00000000 :BAN00039: 39 0.675683 0.800594 0.00000000 :BAN00040: 40 0.727939 0.839236 0.00000000 :BAN00041: 41 0.789150 0.889389 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2224 0.0310 2.1341 4.3331 0.0000 1.2490 1.2974 1.1676 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0783 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2523 6.1441 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.031646 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0176 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0901 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.647560 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279744 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2857 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.782987 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730115378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9774320575 = 26.2727016521 sum_i Sigma_oo(i)*n(i)/2= 82.5394809572 *n/2= 82.5778590672 :EORB -0.67625035659 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318533027 Ry :2S 001: 2S -59.244815144 Ry :2PP001: 2P* -50.946820772 Ry :2P 001: 2P -50.029415684 Ry :3S 001: 3S -5.913934530 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.991 0.000 0.000 261.991 :1S 002: 1S -860.157006462 Ry :2S 002: 2S -108.289701759 Ry :2PP002: 2P* -96.646209888 Ry :2P 002: 2P -93.958931660 Ry :3S 002: 3S -13.047800436 Ry :3PP002: 3P* -9.136809787 Ry :3P 002: 3P -8.767797740 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255961262 Ry :2S 003: 2S -29.454443804 Ry :2PP003: 2P* -23.783683552 Ry :2P 003: 2P -23.512614300 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006751 0.000000 14883.075231 14889.081983 :RTO002: 2 39.346873 0.000000 34991.527964 35030.874837 :RTO003: 3 61.082129 0.000000 6037.130085 6098.212214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900157 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000311 :DIS : CHARGE DISTANCE ( 0.0001668 for atom 1 spin 1) 0.0001195 :BIG check (qbig,qrms,qtot) 0.556D-04 0.915D-04 0.120D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01573 DISTAN 0.0000411 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000414 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.1958 Expected 0.1763 Next 0.9926 All 0.1663 :INFO : Bounds 0.909D-01 0.200D+00 0.101D+00 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 3.525 RED 0.196 PRED 0.176 NEXT 0.993 :INFO : DMIXM and Projections 0.909D-01 0.993D+00 :DIRP : |BROYD|= 0.746D-04 |PRATT|= 0.641D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.215D-03 |PRATT|= 0.183D-03 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295312 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797435 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.401 0.000 0.000 -83.401 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.401 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.401000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45125E+00 :EFG001: EFG = 1.94840 *10**21 V / m**2 V20 TOT/SRF= 1.68736 -0.02459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97420 0.00000 0.00000 -0.97420 0.00000 0.00000 0.00000 -0.97420 0.00000 0.00000 -0.97420 0.00000 0.00000 0.00000 1.94840 0.00000 0.00000 1.94840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.64398 *10**21 V / m**2 V20 TOT/SRF= 2.28976 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32199 0.00000 0.00000 -1.32199 0.00000 0.00000 0.00000 -1.32199 0.00000 0.00000 -1.32199 0.00000 0.00000 0.00000 2.64398 0.00000 0.00000 2.64398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37874E+00 :EFG003: EFG = -0.82469 *10**21 V / m**2 V20 TOT/SRF= -0.71421 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41235 0.00000 0.00000 0.41235 0.00000 0.00000 0.00000 0.41235 0.00000 0.00000 0.41235 0.00000 0.00000 0.00000 -0.82469 0.00000 0.00000 -0.82469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.555 0.000 0.000 -345.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936020E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936020E-02 :DEN : DENSITY INTEGRALS = -6541.699388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74726 -0.08506 -0.66220 v5,v5c,v5x -0.74726 -0.08506 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99551 -0.76653 v5,v5c,v5x -1.76203 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252116 -3.4252116 -3.4187208 -3.4187208 -3.4186406 :EIG00006: -3.4172034 -2.4783019 -2.0549314 -2.0549314 -2.0548113 :EIG00011: -2.0548113 -2.0547553 -2.0538896 -2.0534706 -2.0534333 :EIG00016: -2.0526260 -2.0523662 -1.0826135 -1.0826135 -1.0813652 :EIG00021: -0.3962181 -0.2535717 0.0990608 0.2383413 0.2510200 :EIG00026: 0.2510200 0.3007282 0.3413165 0.3413165 0.4098235 :EIG00031: 0.4167755 0.4628424 0.4818185 0.4818185 0.5102869 :EIG00036: 0.6162595 0.6657151 0.6657151 0.7163188 0.7706810 :EIG00041: 0.8423581 0.8547836 0.8590410 0.8877218 0.8877218 :EIG00046: 0.9090958 1.1133102 1.1964633 1.1964633 1.2129628 :EIG00051: 1.2539020 1.2539020 1.4579088 1.4732175 1.4738416 :EIG00056: 1.4738416 1.4876899 1.5586971 1.6444056 1.6868562 :EIG00061: 1.8240903 1.8339025 1.8985288 1.8985288 1.9211152 :EIG00066: 1.9211152 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251020 0.282379 2.00000000 :BAN00027: 27 0.263138 0.309357 2.00000000 :BAN00028: 28 0.294279 0.341317 2.00000000 :BAN00029: 29 0.314152 0.374264 2.00000000 :BAN00030: 30 0.349238 0.414383 2.00000000 :BAN00031: 31 0.353629 0.462967 2.00000000 :BAN00032: 32 0.396248 0.470876 2.00000000 :BAN00033: 33 0.403004 0.485146 1.96445725 :BAN00034: 34 0.427711 0.515603 1.74928147 :BAN00035: 35 0.441810 0.567789 0.27618784 :BAN00036: 36 0.465410 0.631780 0.01007344 :BAN00037: 37 0.529104 0.673280 0.00000000 :BAN00038: 38 0.534032 0.737234 0.00000000 :BAN00039: 39 0.675683 0.800595 0.00000000 :BAN00040: 40 0.727942 0.839238 0.00000000 :BAN00041: 41 0.789152 0.889392 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2470 1.2975 1.1685 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0783 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1438 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.078758 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657787 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280008 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.777039 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725676970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318521122 Ry :2S 001: 2S -59.244810571 Ry :2PP001: 2P* -50.946815199 Ry :2P 001: 2P -50.029410201 Ry :3S 001: 3S -5.913936971 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.073 0.000 0.000 262.073 :1S 002: 1S -860.157016472 Ry :2S 002: 2S -108.289710536 Ry :2PP002: 2P* -96.646218816 Ry :2P 002: 2P -93.958940567 Ry :3S 002: 3S -13.047808606 Ry :3PP002: 3P* -9.136817927 Ry :3P 002: 3P -8.767805863 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255955345 Ry :2S 003: 2S -29.454437258 Ry :2PP003: 2P* -23.783677061 Ry :2P 003: 2P -23.512607807 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007013 0.000000 14883.075046 14889.082059 :RTO002: 2 39.352386 0.000000 34991.528094 35030.880480 :RTO003: 3 61.082735 0.000000 6037.130088 6098.212823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904317 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295312 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797435 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001938 :DIS : CHARGE DISTANCE ( 0.0013771 for atom 1 spin 1) 0.0007517 :BIG check (qbig,qrms,qtot) 0.459D-03 0.645D-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 10.01573 DISTAN 0.0001592 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003044 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 5.8754 Expected 0.9926 Next 0.1270 All 7.0067 :INFO : Bounds 0.454D-01 0.200D+00 0.787D+00 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 3.591 RED 5.875 PRED 0.993 NEXT 0.127 :INFO : DMIXM and Projections 0.454D-01 0.127D+00 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.127D-03 ANGLE= 38.1 DEGREES :DIRB : |BROYD|= 0.608D-03 |PRATT|= 0.644D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900379 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.482 0.000 0.000 -83.482 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.482 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 1.95322 *10**21 V / m**2 V20 TOT/SRF= 1.69154 -0.02463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97661 0.00000 0.00000 -0.97661 0.00000 0.00000 0.00000 -0.97661 0.00000 0.00000 -0.97661 0.00000 0.00000 0.00000 1.95322 0.00000 0.00000 1.95322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.64466 *10**21 V / m**2 V20 TOT/SRF= 2.29034 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32233 0.00000 0.00000 -1.32233 0.00000 0.00000 0.00000 -1.32233 0.00000 0.00000 -1.32233 0.00000 0.00000 0.00000 2.64466 0.00000 0.00000 2.64466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37875E+00 :EFG003: EFG = -0.82434 *10**21 V / m**2 V20 TOT/SRF= -0.71390 -0.04073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 -0.82434 0.00000 0.00000 -0.82434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.727 0.000 0.000 -345.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153722E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153722E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935754E-02 :DEN : DENSITY INTEGRALS = -6541.701787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74725 -0.08504 -0.66220 v5,v5c,v5x -0.74725 -0.08504 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76653 v5,v5c,v5x -1.76203 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251986 -3.4251986 -3.4187076 -3.4187076 -3.4186394 :EIG00006: -3.4172021 -2.4782955 -2.0549104 -2.0549104 -2.0547903 :EIG00011: -2.0547903 -2.0547344 -2.0538687 -2.0534492 -2.0534118 :EIG00016: -2.0526046 -2.0523449 -1.0826062 -1.0826062 -1.0813601 :EIG00021: -0.3962168 -0.2535678 0.0990622 0.2383409 0.2510202 :EIG00026: 0.2510202 0.3007303 0.3413165 0.3413165 0.4098262 :EIG00031: 0.4167761 0.4628515 0.4818187 0.4818187 0.5102968 :EIG00036: 0.6162680 0.6657244 0.6657244 0.7163188 0.7706884 :EIG00041: 0.8423675 0.8547846 0.8590473 0.8877251 0.8877251 :EIG00046: 0.9090921 1.1133115 1.1964631 1.1964631 1.2129683 :EIG00051: 1.2539026 1.2539026 1.4579088 1.4732179 1.4738432 :EIG00056: 1.4738432 1.4876890 1.5586990 1.6444065 1.6868632 :EIG00061: 1.8240858 1.8338965 1.8985291 1.8985291 1.9211143 :EIG00066: 1.9211143 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251020 0.282385 2.00000000 :BAN00027: 27 0.263137 0.309359 2.00000000 :BAN00028: 28 0.294282 0.341317 2.00000000 :BAN00029: 29 0.314154 0.374266 2.00000000 :BAN00030: 30 0.349236 0.414384 2.00000000 :BAN00031: 31 0.353624 0.462976 2.00000000 :BAN00032: 32 0.396252 0.470880 2.00000000 :BAN00033: 33 0.403006 0.485146 1.96446847 :BAN00034: 34 0.427715 0.515609 1.74928833 :BAN00035: 35 0.441812 0.567795 0.27617275 :BAN00036: 36 0.465416 0.631788 0.01007046 :BAN00037: 37 0.529110 0.673288 0.00000000 :BAN00038: 38 0.534038 0.737241 0.00000000 :BAN00039: 39 0.675688 0.800596 0.00000000 :BAN00040: 40 0.727949 0.839243 0.00000000 :BAN00041: 41 0.789157 0.889397 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2470 1.2974 1.1685 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0783 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1438 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.074996 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657866 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280000 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776877 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725043485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318482475 Ry :2S 001: 2S -59.244773758 Ry :2PP001: 2P* -50.946777717 Ry :2P 001: 2P -50.029372786 Ry :3S 001: 3S -5.913925962 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.134 0.000 0.000 262.134 :1S 002: 1S -860.156986630 Ry :2S 002: 2S -108.289683785 Ry :2PP002: 2P* -96.646191583 Ry :2P 002: 2P -93.958913399 Ry :3S 002: 3S -13.047786632 Ry :3PP002: 3P* -9.136796035 Ry :3P 002: 3P -8.767784072 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255948067 Ry :2S 003: 2S -29.454430828 Ry :2PP003: 2P* -23.783670544 Ry :2P 003: 2P -23.512601295 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007173 0.000000 14883.074613 14889.081786 :RTO002: 2 39.352061 0.000000 34991.527834 35030.879895 :RTO003: 3 61.082709 0.000000 6037.130092 6098.212801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900379 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003509 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001874 :DIS : CHARGE DISTANCE ( 0.0012478 for atom 1 spin 1) 0.0006770 :BIG check (qbig,qrms,qtot) 0.416D-03 0.583D-03 0.677D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01577 DISTAN 0.0001440 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002788 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9103 Expected 0.1270 Next 0.1391 All 0.9152 :INFO : Bounds 0.497D-01 0.200D+00 0.719D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 0.910 PRED 0.127 NEXT 0.139 :INFO : DMIXM and Projections 0.497D-01 0.139D+00 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.127D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.269D-04 |PRATT|= 0.644D-03 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900389 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.593 0.000 0.000 -83.593 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.593 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.593000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 1.95334 *10**21 V / m**2 V20 TOT/SRF= 1.69165 -0.02463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97667 0.00000 0.00000 -0.97667 0.00000 0.00000 0.00000 -0.97667 0.00000 0.00000 -0.97667 0.00000 0.00000 0.00000 1.95334 0.00000 0.00000 1.95334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.64472 *10**21 V / m**2 V20 TOT/SRF= 2.29039 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32236 0.00000 0.00000 -1.32236 0.00000 0.00000 0.00000 -1.32236 0.00000 0.00000 -1.32236 0.00000 0.00000 0.00000 2.64472 0.00000 0.00000 2.64472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37875E+00 :EFG003: EFG = -0.82433 *10**21 V / m**2 V20 TOT/SRF= -0.71389 -0.04073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41216 0.00000 0.00000 0.41216 0.00000 0.00000 0.00000 0.41216 0.00000 0.00000 0.41216 0.00000 0.00000 0.00000 -0.82433 0.00000 0.00000 -0.82433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.724 0.000 0.000 -345.724 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935781E-02 :DEN : DENSITY INTEGRALS = -6541.701915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74725 -0.08504 -0.66220 v5,v5c,v5x -0.74725 -0.08504 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76653 v5,v5c,v5x -1.76203 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251974 -3.4251974 -3.4187064 -3.4187064 -3.4186387 :EIG00006: -3.4172015 -2.4782954 -2.0549095 -2.0549095 -2.0547894 :EIG00011: -2.0547894 -2.0547335 -2.0538678 -2.0534482 -2.0534109 :EIG00016: -2.0526037 -2.0523440 -1.0826061 -1.0826061 -1.0813600 :EIG00021: -0.3962165 -0.2535674 0.0990624 0.2383413 0.2510206 :EIG00026: 0.2510206 0.3007310 0.3413169 0.3413169 0.4098268 :EIG00031: 0.4167767 0.4628524 0.4818192 0.4818192 0.5102978 :EIG00036: 0.6162683 0.6657250 0.6657250 0.7163190 0.7706889 :EIG00041: 0.8423677 0.8547850 0.8590475 0.8877253 0.8877253 :EIG00046: 0.9090923 1.1133117 1.1964633 1.1964633 1.2129686 :EIG00051: 1.2539028 1.2539028 1.4579090 1.4732182 1.4738434 :EIG00056: 1.4738434 1.4876892 1.5586994 1.6444068 1.6868635 :EIG00061: 1.8240859 1.8338965 1.8985293 1.8985293 1.9211144 :EIG00066: 1.9211144 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251021 0.282385 2.00000000 :BAN00027: 27 0.263137 0.309360 2.00000000 :BAN00028: 28 0.294283 0.341317 2.00000000 :BAN00029: 29 0.314155 0.374267 2.00000000 :BAN00030: 30 0.349237 0.414384 2.00000000 :BAN00031: 31 0.353624 0.462977 2.00000000 :BAN00032: 32 0.396253 0.470880 2.00000000 :BAN00033: 33 0.403006 0.485147 1.96446846 :BAN00034: 34 0.427715 0.515610 1.74928838 :BAN00035: 35 0.441813 0.567796 0.27617221 :BAN00036: 36 0.465416 0.631789 0.01007096 :BAN00037: 37 0.529110 0.673289 0.00000000 :BAN00038: 38 0.534039 0.737241 0.00000000 :BAN00039: 39 0.675688 0.800597 0.00000000 :BAN00040: 40 0.727950 0.839243 0.00000000 :BAN00041: 41 0.789158 0.889397 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2470 1.2974 1.1685 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0783 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1438 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.074854 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657845 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280001 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776872 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724999238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318480538 Ry :2S 001: 2S -59.244771778 Ry :2PP001: 2P* -50.946775726 Ry :2P 001: 2P -50.029370797 Ry :3S 001: 3S -5.913924911 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.130 0.000 0.000 262.130 :1S 002: 1S -860.156985397 Ry :2S 002: 2S -108.289682659 Ry :2PP002: 2P* -96.646190441 Ry :2P 002: 2P -93.958912259 Ry :3S 002: 3S -13.047785683 Ry :3PP002: 3P* -9.136795089 Ry :3P 002: 3P -8.767783129 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255947798 Ry :2S 003: 2S -29.454430641 Ry :2PP003: 2P* -23.783670347 Ry :2P 003: 2P -23.512601099 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007177 0.000000 14883.074582 14889.081760 :RTO002: 2 39.352052 0.000000 34991.527837 35030.879889 :RTO003: 3 61.082710 0.000000 6037.130090 6098.212799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900389 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003500 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001884 :DIS : CHARGE DISTANCE ( 0.0012413 for atom 1 spin 1) 0.0006742 :BIG check (qbig,qrms,qtot) 0.414D-03 0.580D-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 10.01577 DISTAN 0.0001435 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002774 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 0.9955 Expected 0.1391 Next 0.1325 All 0.9950 :INFO : Bounds 0.499D-01 0.200D+00 0.755D+00 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.723 RED 0.996 PRED 0.139 NEXT 0.133 :INFO : DMIXM and Projections 0.499D-01 0.133D+00 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.130D-03 ANGLE= 77.9 DEGREES :DIRB : |BROYD|= 0.535D-03 |PRATT|= 0.645D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797309 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992229 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.594 0.000 0.000 -83.594 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.594 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.594000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 1.95232 *10**21 V / m**2 V20 TOT/SRF= 1.69076 -0.02465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97616 0.00000 0.00000 -0.97616 0.00000 0.00000 0.00000 -0.97616 0.00000 0.00000 -0.97616 0.00000 0.00000 0.00000 1.95232 0.00000 0.00000 1.95232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64551 *10**21 V / m**2 V20 TOT/SRF= 2.29108 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32275 0.00000 0.00000 -1.32275 0.00000 0.00000 0.00000 -1.32275 0.00000 0.00000 -1.32275 0.00000 0.00000 0.00000 2.64551 0.00000 0.00000 2.64551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37876E+00 :EFG003: EFG = -0.82453 *10**21 V / m**2 V20 TOT/SRF= -0.71406 -0.04074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41226 0.00000 0.00000 0.41226 0.00000 0.00000 0.00000 0.41226 0.00000 0.00000 0.41226 0.00000 0.00000 0.00000 -0.82453 0.00000 0.00000 -0.82453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.830 0.000 0.000 -345.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937205E-02 :DEN : DENSITY INTEGRALS = -6541.703619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08505 -0.08505 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74724 -0.08505 -0.66220 v5,v5c,v5x -0.74724 -0.08505 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251861 -3.4251861 -3.4186950 -3.4186950 -3.4186285 :EIG00006: -3.4171912 -2.4782848 -2.0549007 -2.0549007 -2.0547806 :EIG00011: -2.0547806 -2.0547246 -2.0538589 -2.0534390 -2.0534017 :EIG00016: -2.0525945 -2.0523348 -1.0825960 -1.0825960 -1.0813488 :EIG00021: -0.3962103 -0.2535609 0.0990694 0.2383479 0.2510286 :EIG00026: 0.2510286 0.3007389 0.3413241 0.3413241 0.4098364 :EIG00031: 0.4167861 0.4628617 0.4818277 0.4818277 0.5103083 :EIG00036: 0.6162801 0.6657349 0.6657349 0.7163272 0.7706969 :EIG00041: 0.8423776 0.8547930 0.8590586 0.8877345 0.8877345 :EIG00046: 0.9090997 1.1133205 1.1964702 1.1964702 1.2129775 :EIG00051: 1.2539100 1.2539100 1.4579167 1.4732258 1.4738526 :EIG00056: 1.4738526 1.4876966 1.5587081 1.6444157 1.6868765 :EIG00061: 1.8240937 1.8339040 1.8985375 1.8985375 1.9211235 :EIG00066: 1.9211235 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251029 0.282393 2.00000000 :BAN00027: 27 0.263144 0.309368 2.00000000 :BAN00028: 28 0.294290 0.341324 2.00000000 :BAN00029: 29 0.314163 0.374276 2.00000000 :BAN00030: 30 0.349244 0.414394 2.00000000 :BAN00031: 31 0.353632 0.462986 2.00000000 :BAN00032: 32 0.396262 0.470889 2.00000000 :BAN00033: 33 0.403015 0.485155 1.96446983 :BAN00034: 34 0.427725 0.515619 1.74928664 :BAN00035: 35 0.441823 0.567805 0.27616780 :BAN00036: 36 0.465424 0.631800 0.01007574 :BAN00037: 37 0.529120 0.673299 0.00000000 :BAN00038: 38 0.534048 0.737249 0.00000000 :BAN00039: 39 0.675697 0.800606 0.00000000 :BAN00040: 40 0.727961 0.839253 0.00000000 :BAN00041: 41 0.789168 0.889407 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2470 1.2974 1.1685 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1438 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.074543 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657718 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776885 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724384360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318454233 Ry :2S 001: 2S -59.244748895 Ry :2PP001: 2P* -50.946752222 Ry :2P 001: 2P -50.029347351 Ry :3S 001: 3S -5.913913216 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.146 0.000 0.000 262.146 :1S 002: 1S -860.156970667 Ry :2S 002: 2S -108.289668856 Ry :2PP002: 2P* -96.646176405 Ry :2P 002: 2P -93.958898253 Ry :3S 002: 3S -13.047776499 Ry :3PP002: 3P* -9.136785949 Ry :3P 002: 3P -8.767774081 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255934089 Ry :2S 003: 2S -29.454417284 Ry :2PP003: 2P* -23.783656904 Ry :2P 003: 2P -23.512587661 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007212 0.000000 14883.073740 14889.080952 :RTO002: 2 39.352071 0.000000 34991.528281 35030.880351 :RTO003: 3 61.082634 0.000000 6037.130021 6098.212656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797309 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003743 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001962 :DIS : CHARGE DISTANCE ( 0.0011776 for atom 1 spin 1) 0.0006600 :BIG check (qbig,qrms,qtot) 0.393D-03 0.556D-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 10.01604 DISTAN 0.0001401 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002666 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.9688 Expected 0.1325 Next 0.1392 All 0.9618 :INFO : Bounds 0.519D-01 0.200D+00 0.719D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.776 RED 0.969 PRED 0.133 NEXT 0.139 :INFO : DMIXM and Projections 0.519D-01 0.139D+00 :DIRP : |BROYD|= 0.338D-04 |PRATT|= 0.134D-03 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.983D-04 |PRATT|= 0.645D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900249 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.684 0.000 0.000 -83.684 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.684 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 1.95276 *10**21 V / m**2 V20 TOT/SRF= 1.69114 -0.02466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97638 0.00000 0.00000 -0.97638 0.00000 0.00000 0.00000 -0.97638 0.00000 0.00000 -0.97638 0.00000 0.00000 0.00000 1.95276 0.00000 0.00000 1.95276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64571 *10**21 V / m**2 V20 TOT/SRF= 2.29125 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32285 0.00000 0.00000 -1.32285 0.00000 0.00000 0.00000 -1.32285 0.00000 0.00000 -1.32285 0.00000 0.00000 0.00000 2.64571 0.00000 0.00000 2.64571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37876E+00 :EFG003: EFG = -0.82448 *10**21 V / m**2 V20 TOT/SRF= -0.71402 -0.04074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41224 0.00000 0.00000 0.41224 0.00000 0.00000 0.00000 0.41224 0.00000 0.00000 0.41224 0.00000 0.00000 0.00000 -0.82448 0.00000 0.00000 -0.82448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.839 0.000 0.000 -345.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334607E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937267E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937267E-02 :DEN : DENSITY INTEGRALS = -6541.703955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74724 -0.08504 -0.66220 v5,v5c,v5x -0.74724 -0.08504 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251846 -3.4251846 -3.4186935 -3.4186935 -3.4186280 :EIG00006: -3.4171908 -2.4782839 -2.0548973 -2.0548973 -2.0547772 :EIG00011: -2.0547772 -2.0547212 -2.0538555 -2.0534355 -2.0533982 :EIG00016: -2.0525910 -2.0523313 -1.0825951 -1.0825951 -1.0813480 :EIG00021: -0.3962096 -0.2535598 0.0990698 0.2383480 0.2510290 :EIG00026: 0.2510290 0.3007392 0.3413246 0.3413246 0.4098370 :EIG00031: 0.4167865 0.4628626 0.4818280 0.4818280 0.5103093 :EIG00036: 0.6162814 0.6657364 0.6657364 0.7163277 0.7706981 :EIG00041: 0.8423787 0.8547934 0.8590596 0.8877351 0.8877351 :EIG00046: 0.9090997 1.1133212 1.1964705 1.1964705 1.2129784 :EIG00051: 1.2539104 1.2539104 1.4579172 1.4732264 1.4738531 :EIG00056: 1.4738531 1.4876968 1.5587088 1.6444161 1.6868777 :EIG00061: 1.8240937 1.8339037 1.8985378 1.8985378 1.9211239 :EIG00066: 1.9211239 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251029 0.282394 2.00000000 :BAN00027: 27 0.263144 0.309368 2.00000000 :BAN00028: 28 0.294291 0.341325 2.00000000 :BAN00029: 29 0.314163 0.374276 2.00000000 :BAN00030: 30 0.349244 0.414394 2.00000000 :BAN00031: 31 0.353631 0.462987 2.00000000 :BAN00032: 32 0.396263 0.470890 2.00000000 :BAN00033: 33 0.403015 0.485156 1.96447118 :BAN00034: 34 0.427725 0.515620 1.74928696 :BAN00035: 35 0.441823 0.567806 0.27616652 :BAN00036: 36 0.465425 0.631801 0.01007534 :BAN00037: 37 0.529121 0.673300 0.00000000 :BAN00038: 38 0.534049 0.737250 0.00000000 :BAN00039: 39 0.675698 0.800606 0.00000000 :BAN00040: 40 0.727962 0.839254 0.00000000 :BAN00041: 41 0.789169 0.889408 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2470 1.2974 1.1684 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1438 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.074243 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657719 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776871 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724280784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318451300 Ry :2S 001: 2S -59.244745615 Ry :2PP001: 2P* -50.946748947 Ry :2P 001: 2P -50.029344076 Ry :3S 001: 3S -5.913911940 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.144 0.000 0.000 262.144 :1S 002: 1S -860.156965785 Ry :2S 002: 2S -108.289664400 Ry :2PP002: 2P* -96.646171877 Ry :2P 002: 2P -93.958893735 Ry :3S 002: 3S -13.047772921 Ry :3PP002: 3P* -9.136782387 Ry :3P 002: 3P -8.767770539 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255932421 Ry :2S 003: 2S -29.454416048 Ry :2PP003: 2P* -23.783655619 Ry :2P 003: 2P -23.512586379 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007229 0.000000 14883.073669 14889.080898 :RTO002: 2 39.352024 0.000000 34991.528268 35030.880293 :RTO003: 3 61.082629 0.000000 6037.130013 6098.212643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904075 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900249 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003678 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001966 :DIS : CHARGE DISTANCE ( 0.0011637 for atom 1 spin 1) 0.0006519 :BIG check (qbig,qrms,qtot) 0.388D-03 0.549D-03 0.652D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01606 DISTAN 0.0001380 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002636 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.9869 Expected 0.1392 Next 0.1403 All 0.9886 :INFO : Bounds 0.525D-01 0.200D+00 0.713D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.840 RED 0.987 PRED 0.139 NEXT 0.140 :INFO : DMIXM and Projections 0.525D-01 0.140D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.135D-03 ANGLE= 143.4 DEGREES :DIRB : |BROYD|= 0.368D-03 |PRATT|= 0.646D-03 ANGLE= 142.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.695 0.000 0.000 -83.695 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.695 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.695000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 1.95118 *10**21 V / m**2 V20 TOT/SRF= 1.68977 -0.02464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97559 0.00000 0.00000 -0.97559 0.00000 0.00000 0.00000 -0.97559 0.00000 0.00000 -0.97559 0.00000 0.00000 0.00000 1.95118 0.00000 0.00000 1.95118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.64500 *10**21 V / m**2 V20 TOT/SRF= 2.29064 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32250 0.00000 0.00000 -1.32250 0.00000 0.00000 0.00000 -1.32250 0.00000 0.00000 -1.32250 0.00000 0.00000 0.00000 2.64500 0.00000 0.00000 2.64500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37876E+00 :EFG003: EFG = -0.82474 *10**21 V / m**2 V20 TOT/SRF= -0.71424 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41237 0.00000 0.00000 0.41237 0.00000 0.00000 0.00000 0.41237 0.00000 0.00000 0.41237 0.00000 0.00000 0.00000 -0.82474 0.00000 0.00000 -0.82474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.875 0.000 0.000 -345.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153405E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937053E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937053E-02 :DEN : DENSITY INTEGRALS = -6541.702945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08505 -0.08505 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74725 -0.08505 -0.66220 v5,v5c,v5x -0.74725 -0.08505 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76653 v5,v5c,v5x -1.76205 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251915 -3.4251915 -3.4187004 -3.4187004 -3.4186290 :EIG00006: -3.4171917 -2.4782873 -2.0549073 -2.0549073 -2.0547871 :EIG00011: -2.0547871 -2.0547311 -2.0538654 -2.0534457 -2.0534084 :EIG00016: -2.0526012 -2.0523415 -1.0825986 -1.0825986 -1.0813511 :EIG00021: -0.3962124 -0.2535639 0.0990679 0.2383460 0.2510270 :EIG00026: 0.2510270 0.3007360 0.3413224 0.3413224 0.4098352 :EIG00031: 0.4167853 0.4628571 0.4818263 0.4818263 0.5103033 :EIG00036: 0.6162775 0.6657315 0.6657315 0.7163258 0.7706935 :EIG00041: 0.8423748 0.8547911 0.8590562 0.8877328 0.8877328 :EIG00046: 0.9090996 1.1133193 1.1964687 1.1964687 1.2129753 :EIG00051: 1.2539085 1.2539085 1.4579151 1.4732244 1.4738512 :EIG00056: 1.4738512 1.4876958 1.5587059 1.6444144 1.6868739 :EIG00061: 1.8240936 1.8339041 1.8985362 1.8985362 1.9211224 :EIG00066: 1.9211224 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251027 0.282390 2.00000000 :BAN00027: 27 0.263142 0.309365 2.00000000 :BAN00028: 28 0.294288 0.341322 2.00000000 :BAN00029: 29 0.314160 0.374273 2.00000000 :BAN00030: 30 0.349243 0.414393 2.00000000 :BAN00031: 31 0.353631 0.462981 2.00000000 :BAN00032: 32 0.396259 0.470887 2.00000000 :BAN00033: 33 0.403013 0.485154 1.96446804 :BAN00034: 34 0.427723 0.515617 1.74928292 :BAN00035: 35 0.441821 0.567802 0.27617207 :BAN00036: 36 0.465421 0.631798 0.01007696 :BAN00037: 37 0.529117 0.673296 0.00000000 :BAN00038: 38 0.534045 0.737246 0.00000000 :BAN00039: 39 0.675694 0.800604 0.00000000 :BAN00040: 40 0.727958 0.839251 0.00000000 :BAN00041: 41 0.789165 0.889405 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2470 1.2974 1.1685 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1438 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.076074 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657745 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776919 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724638562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318459180 Ry :2S 001: 2S -59.244756506 Ry :2PP001: 2P* -50.946759580 Ry :2P 001: 2P -50.029354729 Ry :3S 001: 3S -5.913917481 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.188 0.000 0.000 262.188 :1S 002: 1S -860.156976508 Ry :2S 002: 2S -108.289674535 Ry :2PP002: 2P* -96.646182062 Ry :2P 002: 2P -93.958903914 Ry :3S 002: 3S -13.047783258 Ry :3PP002: 3P* -9.136792698 Ry :3P 002: 3P -8.767780845 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255939012 Ry :2S 003: 2S -29.454421141 Ry :2PP003: 2P* -23.783660886 Ry :2P 003: 2P -23.512591635 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007174 0.000000 14883.073885 14889.081058 :RTO002: 2 39.352176 0.000000 34991.528210 35030.880386 :RTO003: 3 61.082651 0.000000 6037.130044 6098.212695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001948 :DIS : CHARGE DISTANCE ( 0.0012153 for atom 1 spin 1) 0.0006818 :BIG check (qbig,qrms,qtot) 0.405D-03 0.574D-03 0.682D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01598 DISTAN 0.0001458 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002750 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 1.0499 Expected 0.1403 Next 0.1363 All 1.0439 :INFO : Bounds 0.503D-01 0.200D+00 0.734D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.899 RED 1.050 PRED 0.140 NEXT 0.136 :INFO : DMIXM and Projections 0.503D-01 0.136D+00 :DIRP : |BROYD|= 0.894D-04 |PRATT|= 0.139D-03 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.646D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900202 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.687 0.000 0.000 -83.687 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.687 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.687000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 1.95185 *10**21 V / m**2 V20 TOT/SRF= 1.69035 -0.02465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97593 0.00000 0.00000 -0.97593 0.00000 0.00000 0.00000 -0.97593 0.00000 0.00000 -0.97593 0.00000 0.00000 0.00000 1.95185 0.00000 0.00000 1.95185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64547 *10**21 V / m**2 V20 TOT/SRF= 2.29104 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32273 0.00000 0.00000 -1.32273 0.00000 0.00000 0.00000 -1.32273 0.00000 0.00000 -1.32273 0.00000 0.00000 0.00000 2.64547 0.00000 0.00000 2.64547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37876E+00 :EFG003: EFG = -0.82448 *10**21 V / m**2 V20 TOT/SRF= -0.71402 -0.04074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41224 0.00000 0.00000 0.41224 0.00000 0.00000 0.00000 0.41224 0.00000 0.00000 0.41224 0.00000 0.00000 0.00000 -0.82448 0.00000 0.00000 -0.82448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.802 0.000 0.000 -345.802 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937216E-02 :DEN : DENSITY INTEGRALS = -6541.703502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08505 -0.08505 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74724 -0.08505 -0.66220 v5,v5c,v5x -0.74724 -0.08505 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251861 -3.4251861 -3.4186950 -3.4186950 -3.4186287 :EIG00006: -3.4171914 -2.4782853 -2.0549015 -2.0549015 -2.0547814 :EIG00011: -2.0547814 -2.0547254 -2.0538597 -2.0534399 -2.0534025 :EIG00016: -2.0525953 -2.0523356 -1.0825965 -1.0825965 -1.0813493 :EIG00021: -0.3962100 -0.2535608 0.0990697 0.2383486 0.2510287 :EIG00026: 0.2510287 0.3007396 0.3413243 0.3413243 0.4098363 :EIG00031: 0.4167860 0.4628620 0.4818278 0.4818278 0.5103085 :EIG00036: 0.6162795 0.6657345 0.6657345 0.7163273 0.7706969 :EIG00041: 0.8423769 0.8547933 0.8590582 0.8877343 0.8877343 :EIG00046: 0.9091000 1.1133203 1.1964705 1.1964705 1.2129774 :EIG00051: 1.2539102 1.2539102 1.4579169 1.4732257 1.4738525 :EIG00056: 1.4738525 1.4876969 1.5587082 1.6444157 1.6868760 :EIG00061: 1.8240939 1.8339046 1.8985377 1.8985377 1.9211236 :EIG00066: 1.9211236 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251029 0.282393 2.00000000 :BAN00027: 27 0.263144 0.309369 2.00000000 :BAN00028: 28 0.294291 0.341324 2.00000000 :BAN00029: 29 0.314163 0.374276 2.00000000 :BAN00030: 30 0.349245 0.414394 2.00000000 :BAN00031: 31 0.353632 0.462986 2.00000000 :BAN00032: 32 0.396262 0.470889 2.00000000 :BAN00033: 33 0.403015 0.485156 1.96446892 :BAN00034: 34 0.427725 0.515619 1.74928719 :BAN00035: 35 0.441823 0.567805 0.27616848 :BAN00036: 36 0.465424 0.631800 0.01007542 :BAN00037: 37 0.529120 0.673298 0.00000000 :BAN00038: 38 0.534049 0.737249 0.00000000 :BAN00039: 39 0.675697 0.800606 0.00000000 :BAN00040: 40 0.727961 0.839253 0.00000000 :BAN00041: 41 0.789167 0.889407 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130203 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2470 1.2974 1.1685 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1438 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.074501 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657714 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776889 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724399168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318457189 Ry :2S 001: 2S -59.244750983 Ry :2PP001: 2P* -50.946754446 Ry :2P 001: 2P -50.029349563 Ry :3S 001: 3S -5.913913394 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.134 0.000 0.000 262.134 :1S 002: 1S -860.156972475 Ry :2S 002: 2S -108.289670488 Ry :2PP002: 2P* -96.646178079 Ry :2P 002: 2P -93.958899922 Ry :3S 002: 3S -13.047777364 Ry :3PP002: 3P* -9.136786806 Ry :3P 002: 3P -8.767774923 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255934855 Ry :2S 003: 2S -29.454417894 Ry :2PP003: 2P* -23.783657531 Ry :2P 003: 2P -23.512588287 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007203 0.000000 14883.073777 14889.080980 :RTO002: 2 39.352079 0.000000 34991.528309 35030.880389 :RTO003: 3 61.082638 0.000000 6037.130023 6098.212660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904125 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900202 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001972 :DIS : CHARGE DISTANCE ( 0.0011827 for atom 1 spin 1) 0.0006626 :BIG check (qbig,qrms,qtot) 0.394D-03 0.558D-03 0.663D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01605 DISTAN 0.0001406 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002679 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.9694 Expected 0.1363 Next 0.0427 All 0.9736 :INFO : Bounds 0.516D-01 0.200D+00 0.234D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.966 RED 0.969 PRED 0.136 NEXT 0.043 :INFO : DMIXM and Projections 0.516D-01 0.427D-01 :DIRP : |BROYD|= 0.544D-03 |PRATT|= 0.140D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.647D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.668 0.000 0.000 -83.668 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.668 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.668000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 1.97021 *10**21 V / m**2 V20 TOT/SRF= 1.70625 -0.02473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98510 0.00000 0.00000 -0.98510 0.00000 0.00000 0.00000 -0.98510 0.00000 0.00000 -0.98510 0.00000 0.00000 0.00000 1.97021 0.00000 0.00000 1.97021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.64543 *10**21 V / m**2 V20 TOT/SRF= 2.29101 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32271 0.00000 0.00000 -1.32271 0.00000 0.00000 0.00000 -1.32271 0.00000 0.00000 -1.32271 0.00000 0.00000 0.00000 2.64543 0.00000 0.00000 2.64543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37879E+00 :EFG003: EFG = -0.82613 *10**21 V / m**2 V20 TOT/SRF= -0.71545 -0.04072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41307 0.00000 0.00000 0.41307 0.00000 0.00000 0.00000 0.41307 0.00000 0.00000 0.41307 0.00000 0.00000 0.00000 -0.82613 0.00000 0.00000 -0.82613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.416 0.000 0.000 -346.416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335497E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936632E-02 :DEN : DENSITY INTEGRALS = -6541.704318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08500 -0.08500 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74720 -0.08500 -0.66220 v5,v5c,v5x -0.74720 -0.08500 -0.66220 :VZERY:v0,v0c,v0x -1.76204 -0.99550 -0.76655 v5,v5c,v5x -1.76204 -0.99550 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251695 -3.4251695 -3.4186781 -3.4186781 -3.4186352 :EIG00006: -3.4171979 -2.4782530 -2.0549203 -2.0549203 -2.0548002 :EIG00011: -2.0548002 -2.0547436 -2.0538779 -2.0534595 -2.0534221 :EIG00016: -2.0526157 -2.0523560 -1.0825637 -1.0825637 -1.0813206 :EIG00021: -0.3962217 -0.2535714 0.0990658 0.2383410 0.2510203 :EIG00026: 0.2510203 0.3007372 0.3413136 0.3413136 0.4098343 :EIG00031: 0.4167791 0.4628714 0.4818226 0.4818226 0.5103196 :EIG00036: 0.6163008 0.6657421 0.6657421 0.7163222 0.7706983 :EIG00041: 0.8424088 0.8547888 0.8590792 0.8877521 0.8877521 :EIG00046: 0.9090859 1.1133247 1.1964616 1.1964616 1.2129814 :EIG00051: 1.2539069 1.2539069 1.4579130 1.4732202 1.4738548 :EIG00056: 1.4738548 1.4876919 1.5587064 1.6444142 1.6868967 :EIG00061: 1.8240828 1.8338935 1.8985381 1.8985381 1.9211226 :EIG00066: 1.9211226 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251020 0.282394 2.00000000 :BAN00027: 27 0.263135 0.309366 2.00000000 :BAN00028: 28 0.294287 0.341314 2.00000000 :BAN00029: 29 0.314158 0.374274 2.00000000 :BAN00030: 30 0.349236 0.414387 2.00000000 :BAN00031: 31 0.353619 0.462996 2.00000000 :BAN00032: 32 0.396263 0.470894 2.00000000 :BAN00033: 33 0.403011 0.485151 1.96448489 :BAN00034: 34 0.427725 0.515620 1.74930531 :BAN00035: 35 0.441821 0.567808 0.27612717 :BAN00036: 36 0.465424 0.631820 0.01008264 :BAN00037: 37 0.529123 0.673306 0.00000000 :BAN00038: 38 0.534051 0.737252 0.00000000 :BAN00039: 39 0.675698 0.800610 0.00000000 :BAN00040: 40 0.727981 0.839265 0.00000000 :BAN00041: 41 0.789178 0.889425 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56680 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2221 0.0310 2.1342 4.3331 0.0000 1.2471 1.2974 1.1684 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1437 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.067049 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657931 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2858 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776793 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724582388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318356372 Ry :2S 001: 2S -59.244676674 Ry :2PP001: 2P* -50.946675854 Ry :2P 001: 2P -50.029271363 Ry :3S 001: 3S -5.913901519 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.351 0.000 0.000 262.351 :1S 002: 1S -860.157016235 Ry :2S 002: 2S -108.289706358 Ry :2PP002: 2P* -96.646215290 Ry :2P 002: 2P -93.958936953 Ry :3S 002: 3S -13.047797763 Ry :3PP002: 3P* -9.136807043 Ry :3P 002: 3P -8.767794870 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255895228 Ry :2S 003: 2S -29.454378720 Ry :2PP003: 2P* -23.783618248 Ry :2P 003: 2P -23.512549015 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007451 0.000000 14883.072670 14889.080121 :RTO002: 2 39.352247 0.000000 34991.528744 35030.880992 :RTO003: 3 61.082382 0.000000 6037.130012 6098.212393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904268 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003744 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001407 :DIS : CHARGE DISTANCE ( 0.0010097 for atom 1 spin 1) 0.0005818 :BIG check (qbig,qrms,qtot) 0.337D-03 0.484D-03 0.582D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01597 DISTAN 0.0001305 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002220 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.8797 Expected 0.0427 Next 0.0503 All 0.8336 :INFO : Bounds 0.619D-01 0.200D+00 0.199D+01 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 4.012 RED 0.880 PRED 0.043 NEXT 0.050 :INFO : DMIXM and Projections 0.619D-01 0.503D-01 :DIRP : |BROYD|= 0.426D-04 |PRATT|= 0.158D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.157D-03 |PRATT|= 0.647D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900269 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.065 0.000 0.000 -84.065 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.065 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.065000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 1.97105 *10**21 V / m**2 V20 TOT/SRF= 1.70698 -0.02473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98553 0.00000 0.00000 -0.98553 0.00000 0.00000 0.00000 -0.98553 0.00000 0.00000 -0.98553 0.00000 0.00000 0.00000 1.97105 0.00000 0.00000 1.97105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64553 *10**21 V / m**2 V20 TOT/SRF= 2.29109 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32276 0.00000 0.00000 -1.32276 0.00000 0.00000 0.00000 -1.32276 0.00000 0.00000 -1.32276 0.00000 0.00000 0.00000 2.64553 0.00000 0.00000 2.64553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37879E+00 :EFG003: EFG = -0.82613 *10**21 V / m**2 V20 TOT/SRF= -0.71545 -0.04072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41306 0.00000 0.00000 0.41306 0.00000 0.00000 0.00000 0.41306 0.00000 0.00000 0.41306 0.00000 0.00000 0.00000 -0.82613 0.00000 0.00000 -0.82613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.354 0.000 0.000 -346.354 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936607E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936607E-02 :DEN : DENSITY INTEGRALS = -6541.704581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08500 -0.08500 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74720 -0.08500 -0.66220 v5,v5c,v5x -0.74720 -0.08500 -0.66220 :VZERY:v0,v0c,v0x -1.76204 -0.99549 -0.76655 v5,v5c,v5x -1.76204 -0.99549 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251662 -3.4251662 -3.4186748 -3.4186748 -3.4186346 :EIG00006: -3.4171973 -2.4782536 -2.0549177 -2.0549177 -2.0547975 :EIG00011: -2.0547975 -2.0547410 -2.0538753 -2.0534570 -2.0534196 :EIG00016: -2.0526132 -2.0523535 -1.0825644 -1.0825644 -1.0813214 :EIG00021: -0.3962207 -0.2535702 0.0990664 0.2383426 0.2510212 :EIG00026: 0.2510212 0.3007397 0.3413146 0.3413146 0.4098347 :EIG00031: 0.4167795 0.4628744 0.4818236 0.4818236 0.5103228 :EIG00036: 0.6163002 0.6657431 0.6657431 0.7163221 0.7706997 :EIG00041: 0.8424083 0.8547897 0.8590788 0.8877516 0.8877516 :EIG00046: 0.9090859 1.1133242 1.1964622 1.1964622 1.2129818 :EIG00051: 1.2539074 1.2539074 1.4579136 1.4732203 1.4738548 :EIG00056: 1.4738548 1.4876919 1.5587073 1.6444140 1.6868962 :EIG00061: 1.8240822 1.8338932 1.8985382 1.8985382 1.9211225 :EIG00066: 1.9211225 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251021 0.282395 2.00000000 :BAN00027: 27 0.263137 0.309369 2.00000000 :BAN00028: 28 0.294288 0.341315 2.00000000 :BAN00029: 29 0.314160 0.374277 2.00000000 :BAN00030: 30 0.349238 0.414388 2.00000000 :BAN00031: 31 0.353620 0.462999 2.00000000 :BAN00032: 32 0.396265 0.470894 2.00000000 :BAN00033: 33 0.403012 0.485152 1.96448392 :BAN00034: 34 0.427726 0.515620 1.74930732 :BAN00035: 35 0.441822 0.567809 0.27612604 :BAN00036: 36 0.465425 0.631819 0.01008272 :BAN00037: 37 0.529125 0.673307 0.00000000 :BAN00038: 38 0.534053 0.737254 0.00000000 :BAN00039: 39 0.675699 0.800610 0.00000000 :BAN00040: 40 0.727981 0.839265 0.00000000 :BAN00041: 41 0.789178 0.889424 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56680 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2221 0.0310 2.1342 4.3331 0.0000 1.2471 1.2974 1.1684 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3980 0.2523 6.1437 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.066246 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.657913 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279941 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3347 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776785 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724473724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318353534 Ry :2S 001: 2S -59.244672876 Ry :2PP001: 2P* -50.946672144 Ry :2P 001: 2P -50.029267646 Ry :3S 001: 3S -5.913898994 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.311 0.000 0.000 262.311 :1S 002: 1S -860.157014272 Ry :2S 002: 2S -108.289704343 Ry :2PP002: 2P* -96.646213303 Ry :2P 002: 2P -93.958934963 Ry :3S 002: 3S -13.047795126 Ry :3PP002: 3P* -9.136804412 Ry :3P 002: 3P -8.767792231 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255895816 Ry :2S 003: 2S -29.454379313 Ry :2PP003: 2P* -23.783618840 Ry :2P 003: 2P -23.512549607 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007459 0.000000 14883.072665 14889.080125 :RTO002: 2 39.352204 0.000000 34991.528747 35030.880951 :RTO003: 3 61.082390 0.000000 6037.130011 6098.212401 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900269 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003682 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001440 :DIS : CHARGE DISTANCE ( 0.0009964 for atom 1 spin 1) 0.0005746 :BIG check (qbig,qrms,qtot) 0.332D-03 0.477D-03 0.575D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01599 DISTAN 0.0001285 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002176 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 0.9825 Expected 0.0503 Next 0.2311 All 0.9807 :INFO : Bounds 0.632D-01 0.200D+00 0.433D+00 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 4.174 RED 0.982 PRED 0.050 NEXT 0.231 :INFO : DMIXM and Projections 0.632D-01 0.231D+00 :DIRP : |BROYD|= 0.198D-02 |PRATT|= 0.165D-03 ANGLE= 35.6 DEGREES :DIRB : |BROYD|= 0.555D-02 |PRATT|= 0.649D-03 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.043 0.000 0.000 -84.043 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.043 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 2.00241 *10**21 V / m**2 V20 TOT/SRF= 1.73414 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00121 0.00000 0.00000 -1.00121 0.00000 0.00000 0.00000 -1.00121 0.00000 0.00000 -1.00121 0.00000 0.00000 0.00000 2.00241 0.00000 0.00000 2.00241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65421 *10**21 V / m**2 V20 TOT/SRF= 2.29861 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32710 0.00000 0.00000 -1.32710 0.00000 0.00000 0.00000 -1.32710 0.00000 0.00000 -1.32710 0.00000 0.00000 0.00000 2.65421 0.00000 0.00000 2.65421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82373 *10**21 V / m**2 V20 TOT/SRF= -0.71337 -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 0.41186 0.00000 0.00000 0.41186 0.00000 0.00000 0.00000 0.41186 0.00000 0.00000 0.41186 0.00000 0.00000 0.00000 -0.82373 0.00000 0.00000 -0.82373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.456 0.000 0.000 -346.456 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158977E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337638E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938880E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938880E-02 :DEN : DENSITY INTEGRALS = -6541.721465 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74711 -0.08491 -0.66220 v5,v5c,v5x -0.74711 -0.08491 -0.66220 :VZERY:v0,v0c,v0x -1.76206 -0.99549 -0.76657 v5,v5c,v5x -1.76206 -0.99549 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250476 -3.4250476 -3.4186177 -3.4185549 -3.4185549 :EIG00006: -3.4171802 -2.4781813 -2.0547744 -2.0547744 -2.0546542 :EIG00011: -2.0546542 -2.0545976 -2.0537319 -2.0533113 -2.0532739 :EIG00016: -2.0524684 -2.0522087 -1.0824898 -1.0824898 -1.0812575 :EIG00021: -0.3961864 -0.2535183 0.0990968 0.2383714 0.2510466 :EIG00026: 0.2510466 0.3007917 0.3413402 0.3413402 0.4098641 :EIG00031: 0.4167949 0.4629685 0.4818488 0.4818488 0.5104251 :EIG00036: 0.6163724 0.6658211 0.6658211 0.7163458 0.7707718 :EIG00041: 0.8424894 0.8548218 0.8591442 0.8877985 0.8877985 :EIG00046: 0.9090796 1.1133518 1.1964858 1.1964858 1.2130344 :EIG00051: 1.2539352 1.2539352 1.4579432 1.4732437 1.4738845 :EIG00056: 1.4738845 1.4877060 1.5587485 1.6444381 1.6869667 :EIG00061: 1.8240747 1.8338821 1.8985647 1.8985647 1.9211432 :EIG00066: 1.9211432 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251047 0.282454 2.00000000 :BAN00027: 27 0.263159 0.309419 2.00000000 :BAN00028: 28 0.294335 0.341340 2.00000000 :BAN00029: 29 0.314205 0.374325 2.00000000 :BAN00030: 30 0.349256 0.414405 2.00000000 :BAN00031: 31 0.353613 0.463093 2.00000000 :BAN00032: 32 0.396320 0.470943 2.00000000 :BAN00033: 33 0.403047 0.485180 1.96453869 :BAN00034: 34 0.427771 0.515672 1.74938044 :BAN00035: 35 0.441862 0.567870 0.27601961 :BAN00036: 36 0.465485 0.631888 0.01006126 :BAN00037: 37 0.529190 0.673382 0.00000000 :BAN00038: 38 0.534116 0.737323 0.00000000 :BAN00039: 39 0.675757 0.800645 0.00000000 :BAN00040: 40 0.728051 0.839320 0.00000000 :BAN00041: 41 0.789234 0.889481 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1342 4.3332 0.0000 1.2473 1.2971 1.1681 2.5095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2181 0.3981 0.2523 6.1436 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.034630 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2532 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.658064 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279898 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2648 0.2858 0.3348 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.775947 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718976047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9486810237 = 26.269360617 sum_i Sigma_oo(i)*n(i)/2= 82.5185677829 *n/2= 82.5250565115 :EORB -0.672714847778 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318136669 Ry :2S 001: 2S -59.244437827 Ry :2PP001: 2P* -50.946436718 Ry :2P 001: 2P -50.029032303 Ry :3S 001: 3S -5.913801935 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.985 0.000 0.000 261.985 :1S 002: 1S -860.156857319 Ry :2S 002: 2S -108.289556141 Ry :2PP002: 2P* -96.646064248 Ry :2P 002: 2P -93.958786024 Ry :3S 002: 3S -13.047646982 Ry :3PP002: 3P* -9.136656634 Ry :3P 002: 3P -8.767644576 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255787222 Ry :2S 003: 2S -29.454284529 Ry :2PP003: 2P* -23.783522371 Ry :2P 003: 2P -23.512453246 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008447 0.000000 14883.068696 14889.077143 :RTO002: 2 39.350077 0.000000 34991.529498 35030.879576 :RTO003: 3 61.081928 0.000000 6037.129685 6098.211613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000869 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001445 :DIS : CHARGE DISTANCE ( 0.0001445 for atom 3 spin 1) 0.0000777 :BIG check (qbig,qrms,qtot) 0.482D-04 0.620D-04 0.777D-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 10.01719 DISTAN 0.0000604 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000391 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.3556 Expected 0.2311 Next 0.9817 All 0.2061 :INFO : Bounds 0.126D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 0.356 PRED 0.231 NEXT 0.982 :INFO : DMIXM and Projections 0.102D+00 0.982D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.114D-03 ANGLE= 35.8 DEGREES :DIRB : |BROYD|= 0.319D-03 |PRATT|= 0.214D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902654 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.471 0.000 0.000 -84.471 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.471 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.471000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.99961 *10**21 V / m**2 V20 TOT/SRF= 1.73172 -0.02492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99981 0.00000 0.00000 -0.99981 0.00000 0.00000 0.00000 -0.99981 0.00000 0.00000 -0.99981 0.00000 0.00000 0.00000 1.99961 0.00000 0.00000 1.99961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65430 *10**21 V / m**2 V20 TOT/SRF= 2.29869 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32715 0.00000 0.00000 -1.32715 0.00000 0.00000 0.00000 -1.32715 0.00000 0.00000 -1.32715 0.00000 0.00000 0.00000 2.65430 0.00000 0.00000 2.65430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82321 *10**21 V / m**2 V20 TOT/SRF= -0.71292 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41161 0.00000 0.00000 0.41161 0.00000 0.00000 0.00000 0.41161 0.00000 0.00000 0.41161 0.00000 0.00000 0.00000 -0.82321 0.00000 0.00000 -0.82321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.625 0.000 0.000 -346.625 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938428E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938428E-02 :DEN : DENSITY INTEGRALS = -6541.721976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76206 -0.99549 -0.76657 v5,v5c,v5x -1.76206 -0.99549 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250485 -3.4250485 -3.4186189 -3.4185558 -3.4185558 :EIG00006: -3.4171814 -2.4781684 -2.0547696 -2.0547696 -2.0546495 :EIG00011: -2.0546495 -2.0545929 -2.0537273 -2.0533068 -2.0532694 :EIG00016: -2.0524637 -2.0522040 -1.0824766 -1.0824766 -1.0812469 :EIG00021: -0.3961874 -0.2535190 0.0990985 0.2383694 0.2510437 :EIG00026: 0.2510437 0.3007891 0.3413376 0.3413376 0.4098624 :EIG00031: 0.4167913 0.4629666 0.4818465 0.4818465 0.5104238 :EIG00036: 0.6163786 0.6658225 0.6658225 0.7163462 0.7707730 :EIG00041: 0.8425005 0.8548200 0.8591520 0.8878055 0.8878055 :EIG00046: 0.9090765 1.1133532 1.1964857 1.1964857 1.2130364 :EIG00051: 1.2539356 1.2539356 1.4579445 1.4732413 1.4738843 :EIG00056: 1.4738843 1.4877059 1.5587474 1.6444373 1.6869729 :EIG00061: 1.8240727 1.8338824 1.8985670 1.8985670 1.9211434 :EIG00066: 1.9211434 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251044 0.282454 2.00000000 :BAN00027: 27 0.263157 0.309416 2.00000000 :BAN00028: 28 0.294334 0.341338 2.00000000 :BAN00029: 29 0.314203 0.374323 2.00000000 :BAN00030: 30 0.349253 0.414402 2.00000000 :BAN00031: 31 0.353610 0.463091 2.00000000 :BAN00032: 32 0.396319 0.470944 2.00000000 :BAN00033: 33 0.403044 0.485178 1.96454416 :BAN00034: 34 0.427770 0.515672 1.74938504 :BAN00035: 35 0.441859 0.567869 0.27601634 :BAN00036: 36 0.465485 0.631894 0.01005445 :BAN00037: 37 0.529189 0.673383 0.00000000 :BAN00038: 38 0.534115 0.737324 0.00000000 :BAN00039: 39 0.675758 0.800646 0.00000000 :BAN00040: 40 0.728058 0.839324 0.00000000 :BAN00041: 41 0.789237 0.889488 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2234 0.0310 2.1342 4.3331 0.0000 1.2465 1.2999 1.1696 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1451 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.216669 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5000 0.2532 0.0645 0.3720 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.663690 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279303 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.781028 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722083363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318138210 Ry :2S 001: 2S -59.244434844 Ry :2PP001: 2P* -50.946434203 Ry :2P 001: 2P -50.029029750 Ry :3S 001: 3S -5.913802421 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.098 0.000 0.000 262.098 :1S 002: 1S -860.156849804 Ry :2S 002: 2S -108.289550368 Ry :2PP002: 2P* -96.646058248 Ry :2P 002: 2P -93.958780055 Ry :3S 002: 3S -13.047642062 Ry :3PP002: 3P* -9.136651727 Ry :3P 002: 3P -8.767639681 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255774284 Ry :2S 003: 2S -29.454270502 Ry :2PP003: 2P* -23.783508455 Ry :2P 003: 2P -23.512439323 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007243 0.000000 14883.068750 14889.075993 :RTO002: 2 39.347110 0.000000 34991.529389 35030.876500 :RTO003: 3 61.080607 0.000000 6037.129709 6098.210316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0757912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003138 :DIS : CHARGE DISTANCE ( 0.0008630 for atom 1 spin 1) 0.0005363 :BIG check (qbig,qrms,qtot) 0.288D-03 0.424D-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 10.01721 DISTAN 0.0001296 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002613 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 4.9638 Expected 0.9817 Next 0.1506 All 5.7765 :INFO : Bounds 0.509D-01 0.200D+00 0.664D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 4.964 PRED 0.982 NEXT 0.151 :INFO : DMIXM and Projections 0.509D-01 0.151D+00 :DIRP : |BROYD|= 0.688D-04 |PRATT|= 0.122D-03 ANGLE= 106.9 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.619D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.003001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.527 0.000 0.000 -84.527 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.527 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.527000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 2.00277 *10**21 V / m**2 V20 TOT/SRF= 1.73445 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00138 0.00000 0.00000 -1.00138 0.00000 0.00000 0.00000 -1.00138 0.00000 0.00000 -1.00138 0.00000 0.00000 0.00000 2.00277 0.00000 0.00000 2.00277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65448 *10**21 V / m**2 V20 TOT/SRF= 2.29885 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32724 0.00000 0.00000 -1.32724 0.00000 0.00000 0.00000 -1.32724 0.00000 0.00000 -1.32724 0.00000 0.00000 0.00000 2.65448 0.00000 0.00000 2.65448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82335 *10**21 V / m**2 V20 TOT/SRF= -0.71304 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41167 0.00000 0.00000 0.41167 0.00000 0.00000 0.00000 0.41167 0.00000 0.00000 0.41167 0.00000 0.00000 0.00000 -0.82335 0.00000 0.00000 -0.82335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.458 0.000 0.000 -346.458 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159277E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159277E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337731E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938587E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938587E-02 :DEN : DENSITY INTEGRALS = -6541.722341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76206 -0.99549 -0.76657 v5,v5c,v5x -1.76206 -0.99549 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250375 -3.4250375 -3.4186145 -3.4185447 -3.4185447 :EIG00006: -3.4171770 -2.4781769 -2.0547686 -2.0547686 -2.0546485 :EIG00011: -2.0546485 -2.0545918 -2.0537262 -2.0533057 -2.0532683 :EIG00016: -2.0524627 -2.0522030 -1.0824850 -1.0824850 -1.0812543 :EIG00021: -0.3961857 -0.2535170 0.0990987 0.2383750 0.2510481 :EIG00026: 0.2510481 0.3007983 0.3413414 0.3413414 0.4098660 :EIG00031: 0.4167963 0.4629774 0.4818511 0.4818511 0.5104347 :EIG00036: 0.6163741 0.6658245 0.6658245 0.7163456 0.7707753 :EIG00041: 0.8424936 0.8548237 0.8591469 0.8878008 0.8878008 :EIG00046: 0.9090788 1.1133514 1.1964869 1.1964869 1.2130363 :EIG00051: 1.2539359 1.2539359 1.4579444 1.4732423 1.4738846 :EIG00056: 1.4738846 1.4877061 1.5587500 1.6444379 1.6869685 :EIG00061: 1.8240725 1.8338815 1.8985658 1.8985658 1.9211430 :EIG00066: 1.9211430 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251048 0.282457 2.00000000 :BAN00027: 27 0.263162 0.309425 2.00000000 :BAN00028: 28 0.294338 0.341341 2.00000000 :BAN00029: 29 0.314209 0.374331 2.00000000 :BAN00030: 30 0.349259 0.414407 2.00000000 :BAN00031: 31 0.353615 0.463102 2.00000000 :BAN00032: 32 0.396325 0.470946 2.00000000 :BAN00033: 33 0.403051 0.485183 1.96453762 :BAN00034: 34 0.427775 0.515675 1.74938630 :BAN00035: 35 0.441866 0.567873 0.27601332 :BAN00036: 36 0.465488 0.631890 0.01006276 :BAN00037: 37 0.529196 0.673385 0.00000000 :BAN00038: 38 0.534122 0.737327 0.00000000 :BAN00039: 39 0.675759 0.800646 0.00000000 :BAN00040: 40 0.728054 0.839323 0.00000000 :BAN00041: 41 0.789236 0.889484 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2234 0.0310 2.1342 4.3331 0.0000 1.2465 1.2999 1.1696 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1450 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.214683 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5000 0.2532 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663308 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.781044 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721895617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318125624 Ry :2S 001: 2S -59.244422971 Ry :2PP001: 2P* -50.946422200 Ry :2P 001: 2P -50.029017759 Ry :3S 001: 3S -5.913793363 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.991 0.000 0.000 261.991 :1S 002: 1S -860.156851042 Ry :2S 002: 2S -108.289550836 Ry :2PP002: 2P* -96.646058851 Ry :2P 002: 2P -93.958780639 Ry :3S 002: 3S -13.047641079 Ry :3PP002: 3P* -9.136650738 Ry :3P 002: 3P -8.767638670 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255782704 Ry :2S 003: 2S -29.454279601 Ry :2PP003: 2P* -23.783517486 Ry :2P 003: 2P -23.512448359 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007231 0.000000 14883.068669 14889.075900 :RTO002: 2 39.347113 0.000000 34991.529430 35030.876543 :RTO003: 3 61.080686 0.000000 6037.129699 6098.210385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002904 :DIS : CHARGE DISTANCE ( 0.0008199 for atom 1 spin 1) 0.0005117 :BIG check (qbig,qrms,qtot) 0.273D-03 0.403D-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 10.01722 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002514 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.9823 Expected 0.1506 Next 0.1564 All 0.9639 :INFO : Bounds 0.528D-01 0.200D+00 0.639D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 0.982 PRED 0.151 NEXT 0.156 :INFO : DMIXM and Projections 0.528D-01 0.156D+00 :DIRP : |BROYD|= 0.312D-04 |PRATT|= 0.127D-03 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.689D-04 |PRATT|= 0.619D-03 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797304 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.467 0.000 0.000 -84.467 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.467 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE324:324. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 2.00291 *10**21 V / m**2 V20 TOT/SRF= 1.73458 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00146 0.00000 0.00000 -1.00146 0.00000 0.00000 0.00000 -1.00146 0.00000 0.00000 -1.00146 0.00000 0.00000 0.00000 2.00291 0.00000 0.00000 2.00291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65451 *10**21 V / m**2 V20 TOT/SRF= 2.29887 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32725 0.00000 0.00000 -1.32725 0.00000 0.00000 0.00000 -1.32725 0.00000 0.00000 -1.32725 0.00000 0.00000 0.00000 2.65451 0.00000 0.00000 2.65451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82342 *10**21 V / m**2 V20 TOT/SRF= -0.71311 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41171 0.00000 0.00000 0.41171 0.00000 0.00000 0.00000 0.41171 0.00000 0.00000 0.41171 0.00000 0.00000 0.00000 -0.82342 0.00000 0.00000 -0.82342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.421 0.000 0.000 -346.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938785E-02 :DEN : DENSITY INTEGRALS = -6541.722385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74710 -0.08491 -0.66220 v5,v5c,v5x -0.74710 -0.08491 -0.66220 :VZERY:v0,v0c,v0x -1.76206 -0.99549 -0.76657 v5,v5c,v5x -1.76206 -0.99549 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250351 -3.4250351 -3.4186129 -3.4185423 -3.4185423 :EIG00006: -3.4171754 -2.4781792 -2.0547690 -2.0547690 -2.0546488 :EIG00011: -2.0546488 -2.0545922 -2.0537266 -2.0533060 -2.0532686 :EIG00016: -2.0524631 -2.0522033 -1.0824875 -1.0824875 -1.0812562 :EIG00021: -0.3961848 -0.2535162 0.0990992 0.2383771 0.2510498 :EIG00026: 0.2510498 0.3008010 0.3413430 0.3413430 0.4098675 :EIG00031: 0.4167983 0.4629800 0.4818529 0.4818529 0.5104373 :EIG00036: 0.6163731 0.6658250 0.6658250 0.7163462 0.7707759 :EIG00041: 0.8424914 0.8548253 0.8591458 0.8877998 0.8877998 :EIG00046: 0.9090804 1.1133515 1.1964879 1.1964879 1.2130366 :EIG00051: 1.2539366 1.2539366 1.4579449 1.4732432 1.4738853 :EIG00056: 1.4738853 1.4877070 1.5587512 1.6444388 1.6869677 :EIG00061: 1.8240736 1.8338825 1.8985662 1.8985662 1.9211436 :EIG00066: 1.9211436 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251050 0.282457 2.00000000 :BAN00027: 27 0.263164 0.309428 2.00000000 :BAN00028: 28 0.294339 0.341343 2.00000000 :BAN00029: 29 0.314211 0.374333 2.00000000 :BAN00030: 30 0.349261 0.414408 2.00000000 :BAN00031: 31 0.353617 0.463104 2.00000000 :BAN00032: 32 0.396327 0.470946 2.00000000 :BAN00033: 33 0.403054 0.485185 1.96453517 :BAN00034: 34 0.427776 0.515676 1.74938586 :BAN00035: 35 0.441868 0.567875 0.27601379 :BAN00036: 36 0.465489 0.631890 0.01006518 :BAN00037: 37 0.529198 0.673386 0.00000000 :BAN00038: 38 0.534124 0.737328 0.00000000 :BAN00039: 39 0.675760 0.800646 0.00000000 :BAN00040: 40 0.728053 0.839323 0.00000000 :BAN00041: 41 0.789235 0.889483 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2234 0.0310 2.1342 4.3331 0.0000 1.2465 1.2999 1.1696 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1450 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.214476 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5001 0.2532 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663195 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.781062 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721849330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318124072 Ry :2S 001: 2S -59.244421834 Ry :2PP001: 2P* -50.946421031 Ry :2P 001: 2P -50.029016592 Ry :3S 001: 3S -5.913791301 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.968 0.000 0.000 261.968 :1S 002: 1S -860.156851120 Ry :2S 002: 2S -108.289550814 Ry :2PP002: 2P* -96.646058829 Ry :2P 002: 2P -93.958780617 Ry :3S 002: 3S -13.047641455 Ry :3PP002: 3P* -9.136651115 Ry :3P 002: 3P -8.767639055 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255785267 Ry :2S 003: 2S -29.454282194 Ry :2PP003: 2P* -23.783520075 Ry :2P 003: 2P -23.512450947 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007215 0.000000 14883.068620 14889.075835 :RTO002: 2 39.347143 0.000000 34991.529478 35030.876621 :RTO003: 3 61.080707 0.000000 6037.129693 6098.210399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793349 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002828 :DIS : CHARGE DISTANCE ( 0.0008091 for atom 1 spin 1) 0.0005023 :BIG check (qbig,qrms,qtot) 0.270D-03 0.397D-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 10.01723 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002493 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.9938 Expected 0.1564 Next 0.1561 All 0.9919 :INFO : Bounds 0.533D-01 0.200D+00 0.641D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.994 PRED 0.156 NEXT 0.156 :INFO : DMIXM and Projections 0.533D-01 0.156D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.128D-03 ANGLE= 83.7 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.619D-03 ANGLE= 93.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902793 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.453 0.000 0.000 -84.453 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.453 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 2.00309 *10**21 V / m**2 V20 TOT/SRF= 1.73472 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00154 0.00000 0.00000 -1.00154 0.00000 0.00000 0.00000 -1.00154 0.00000 0.00000 -1.00154 0.00000 0.00000 0.00000 2.00309 0.00000 0.00000 2.00309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65435 *10**21 V / m**2 V20 TOT/SRF= 2.29874 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32718 0.00000 0.00000 -1.32718 0.00000 0.00000 0.00000 -1.32718 0.00000 0.00000 -1.32718 0.00000 0.00000 0.00000 2.65435 0.00000 0.00000 2.65435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82318 *10**21 V / m**2 V20 TOT/SRF= -0.71289 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41159 0.00000 0.00000 0.41159 0.00000 0.00000 0.00000 0.41159 0.00000 0.00000 0.41159 0.00000 0.00000 0.00000 -0.82318 0.00000 0.00000 -0.82318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.383 0.000 0.000 -346.383 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159380E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938051E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938051E-02 :DEN : DENSITY INTEGRALS = -6541.722018 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250394 -3.4250394 -3.4186156 -3.4185467 -3.4185467 :EIG00006: -3.4171781 -2.4781812 -2.0547693 -2.0547693 -2.0546492 :EIG00011: -2.0546492 -2.0545926 -2.0537270 -2.0533064 -2.0532690 :EIG00016: -2.0524635 -2.0522037 -1.0824892 -1.0824892 -1.0812588 :EIG00021: -0.3961874 -0.2535184 0.0990963 0.2383732 0.2510464 :EIG00026: 0.2510464 0.3007964 0.3413398 0.3413398 0.4098642 :EIG00031: 0.4167948 0.4629757 0.4818493 0.4818493 0.5104326 :EIG00036: 0.6163699 0.6658224 0.6658224 0.7163428 0.7707733 :EIG00041: 0.8424898 0.8548214 0.8591428 0.8877971 0.8877971 :EIG00046: 0.9090767 1.1133485 1.1964846 1.1964846 1.2130335 :EIG00051: 1.2539335 1.2539335 1.4579418 1.4732399 1.4738816 :EIG00056: 1.4738816 1.4877034 1.5587474 1.6444349 1.6869638 :EIG00061: 1.8240697 1.8338784 1.8985627 1.8985627 1.9211398 :EIG00066: 1.9211398 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251046 0.282454 2.00000000 :BAN00027: 27 0.263160 0.309423 2.00000000 :BAN00028: 28 0.294336 0.341340 2.00000000 :BAN00029: 29 0.314207 0.374329 2.00000000 :BAN00030: 30 0.349257 0.414405 2.00000000 :BAN00031: 31 0.353613 0.463100 2.00000000 :BAN00032: 32 0.396323 0.470943 2.00000000 :BAN00033: 33 0.403050 0.485181 1.96453689 :BAN00034: 34 0.427773 0.515673 1.74938521 :BAN00035: 35 0.441865 0.567871 0.27601472 :BAN00036: 36 0.465486 0.631886 0.01006317 :BAN00037: 37 0.529194 0.673383 0.00000000 :BAN00038: 38 0.534120 0.737325 0.00000000 :BAN00039: 39 0.675757 0.800643 0.00000000 :BAN00040: 40 0.728050 0.839319 0.00000000 :BAN00041: 41 0.789232 0.889481 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2234 0.0310 2.1342 4.3331 0.0000 1.2465 1.2999 1.1696 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1450 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.214977 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690948 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5000 0.2532 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663292 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279333 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.781024 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722013742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318131302 Ry :2S 001: 2S -59.244426837 Ry :2PP001: 2P* -50.946426328 Ry :2P 001: 2P -50.029021863 Ry :3S 001: 3S -5.913795032 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.960 0.000 0.000 261.960 :1S 002: 1S -860.156853201 Ry :2S 002: 2S -108.289552956 Ry :2PP002: 2P* -96.646061016 Ry :2P 002: 2P -93.958782799 Ry :3S 002: 3S -13.047641789 Ry :3PP002: 3P* -9.136651441 Ry :3P 002: 3P -8.767639346 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255787865 Ry :2S 003: 2S -29.454284933 Ry :2PP003: 2P* -23.783522818 Ry :2P 003: 2P -23.512453691 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007229 0.000000 14883.068937 14889.076166 :RTO002: 2 39.347071 0.000000 34991.529251 35030.876322 :RTO003: 3 61.080722 0.000000 6037.129720 6098.210442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902793 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002895 :DIS : CHARGE DISTANCE ( 0.0008081 for atom 1 spin 1) 0.0005121 :BIG check (qbig,qrms,qtot) 0.269D-03 0.401D-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 10.01713 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002508 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 1.0027 Expected 0.1561 Next 0.1548 All 1.0055 :INFO : Bounds 0.530D-01 0.200D+00 0.646D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 1.003 PRED 0.156 NEXT 0.155 :INFO : DMIXM and Projections 0.530D-01 0.155D+00 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.127D-03 ANGLE= 102.5 DEGREES :DIRB : |BROYD|= 0.447D-04 |PRATT|= 0.620D-03 ANGLE= 109.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797377 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.423 0.000 0.000 -84.423 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.423 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.423000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 2.00254 *10**21 V / m**2 V20 TOT/SRF= 1.73425 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00127 0.00000 0.00000 -1.00127 0.00000 0.00000 0.00000 -1.00127 0.00000 0.00000 -1.00127 0.00000 0.00000 0.00000 2.00254 0.00000 0.00000 2.00254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65441 *10**21 V / m**2 V20 TOT/SRF= 2.29878 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32720 0.00000 0.00000 -1.32720 0.00000 0.00000 0.00000 -1.32720 0.00000 0.00000 -1.32720 0.00000 0.00000 0.00000 2.65441 0.00000 0.00000 2.65441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82306 *10**21 V / m**2 V20 TOT/SRF= -0.71279 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41153 0.00000 0.00000 0.41153 0.00000 0.00000 0.00000 0.41153 0.00000 0.00000 0.41153 0.00000 0.00000 0.00000 -0.82306 0.00000 0.00000 -0.82306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.384 0.000 0.000 -346.384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337820E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937920E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937920E-02 :DEN : DENSITY INTEGRALS = -6541.722032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250408 -3.4250408 -3.4186153 -3.4185480 -3.4185480 :EIG00006: -3.4171778 -2.4781808 -2.0547686 -2.0547686 -2.0546484 :EIG00011: -2.0546484 -2.0545919 -2.0537262 -2.0533056 -2.0532682 :EIG00016: -2.0524626 -2.0522029 -1.0824887 -1.0824887 -1.0812585 :EIG00021: -0.3961878 -0.2535187 0.0990958 0.2383720 0.2510460 :EIG00026: 0.2510460 0.3007948 0.3413393 0.3413393 0.4098640 :EIG00031: 0.4167946 0.4629741 0.4818488 0.4818488 0.5104310 :EIG00036: 0.6163700 0.6658222 0.6658222 0.7163425 0.7707727 :EIG00041: 0.8424902 0.8548206 0.8591428 0.8877972 0.8877972 :EIG00046: 0.9090763 1.1133485 1.1964840 1.1964840 1.2130330 :EIG00051: 1.2539330 1.2539330 1.4579415 1.4732395 1.4738811 :EIG00056: 1.4738811 1.4877029 1.5587468 1.6444344 1.6869637 :EIG00061: 1.8240694 1.8338780 1.8985622 1.8985622 1.9211395 :EIG00066: 1.9211395 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251046 0.282454 2.00000000 :BAN00027: 27 0.263159 0.309422 2.00000000 :BAN00028: 28 0.294335 0.341339 2.00000000 :BAN00029: 29 0.314206 0.374328 2.00000000 :BAN00030: 30 0.349256 0.414405 2.00000000 :BAN00031: 31 0.353612 0.463098 2.00000000 :BAN00032: 32 0.396323 0.470942 2.00000000 :BAN00033: 33 0.403049 0.485180 1.96453767 :BAN00034: 34 0.427772 0.515672 1.74938377 :BAN00035: 35 0.441864 0.567871 0.27601536 :BAN00036: 36 0.465486 0.631887 0.01006319 :BAN00037: 37 0.529193 0.673383 0.00000000 :BAN00038: 38 0.534119 0.737325 0.00000000 :BAN00039: 39 0.675756 0.800643 0.00000000 :BAN00040: 40 0.728050 0.839319 0.00000000 :BAN00041: 41 0.789232 0.889481 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2234 0.0310 2.1342 4.3331 0.0000 1.2465 1.2999 1.1696 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1450 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.215491 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5000 0.2532 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663299 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.781011 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722022884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318133130 Ry :2S 001: 2S -59.244427989 Ry :2PP001: 2P* -50.946427571 Ry :2P 001: 2P -50.029023098 Ry :3S 001: 3S -5.913795810 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.963 0.000 0.000 261.963 :1S 002: 1S -860.156851263 Ry :2S 002: 2S -108.289551454 Ry :2PP002: 2P* -96.646059444 Ry :2P 002: 2P -93.958781236 Ry :3S 002: 3S -13.047640942 Ry :3PP002: 3P* -9.136650599 Ry :3P 002: 3P -8.767638515 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255787039 Ry :2S 003: 2S -29.454284402 Ry :2PP003: 2P* -23.783522257 Ry :2P 003: 2P -23.512453131 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007234 0.000000 14883.068978 14889.076213 :RTO002: 2 39.347053 0.000000 34991.529188 35030.876241 :RTO003: 3 61.080719 0.000000 6037.129719 6098.210438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758723 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797377 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002916 :DIS : CHARGE DISTANCE ( 0.0008104 for atom 1 spin 1) 0.0005151 :BIG check (qbig,qrms,qtot) 0.270D-03 0.402D-03 0.515D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01712 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002519 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 1.0043 Expected 0.1548 Next 0.1534 All 1.0043 :INFO : Bounds 0.528D-01 0.200D+00 0.652D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.813 RED 1.004 PRED 0.155 NEXT 0.153 :INFO : DMIXM and Projections 0.528D-01 0.153D+00 :DIRP : |BROYD|= 0.927D-04 |PRATT|= 0.127D-03 ANGLE= 114.4 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.620D-03 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902862 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.421 0.000 0.000 -84.421 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.421 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.421000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.99920 *10**21 V / m**2 V20 TOT/SRF= 1.73135 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99960 0.00000 0.00000 -0.99960 0.00000 0.00000 0.00000 -0.99960 0.00000 0.00000 -0.99960 0.00000 0.00000 0.00000 1.99920 0.00000 0.00000 1.99920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.65480 *10**21 V / m**2 V20 TOT/SRF= 2.29913 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32740 0.00000 0.00000 -1.32740 0.00000 0.00000 0.00000 -1.32740 0.00000 0.00000 -1.32740 0.00000 0.00000 0.00000 2.65480 0.00000 0.00000 2.65480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82254 *10**21 V / m**2 V20 TOT/SRF= -0.71234 -0.04062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41127 0.00000 0.00000 0.41127 0.00000 0.00000 0.00000 0.41127 0.00000 0.00000 0.41127 0.00000 0.00000 0.00000 -0.82254 0.00000 0.00000 -0.82254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.538 0.000 0.000 -346.538 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159320E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159320E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937328E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937328E-02 :DEN : DENSITY INTEGRALS = -6541.722153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74709 -0.08489 -0.66220 v5,v5c,v5x -0.74709 -0.08489 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250507 -3.4250507 -3.4186115 -3.4185579 -3.4185579 :EIG00006: -3.4171740 -2.4781714 -2.0547685 -2.0547685 -2.0546483 :EIG00011: -2.0546483 -2.0545920 -2.0537263 -2.0533048 -2.0532675 :EIG00016: -2.0524619 -2.0522022 -1.0824794 -1.0824794 -1.0812498 :EIG00021: -0.3961918 -0.2535225 0.0990925 0.2383630 0.2510427 :EIG00026: 0.2510427 0.3007826 0.3413354 0.3413354 0.4098645 :EIG00031: 0.4167948 0.4629621 0.4818457 0.4818457 0.5104190 :EIG00036: 0.6163756 0.6658223 0.6658223 0.7163421 0.7707684 :EIG00041: 0.8424982 0.8548160 0.8591484 0.8878020 0.8878020 :EIG00046: 0.9090745 1.1133519 1.1964800 1.1964800 1.2130314 :EIG00051: 1.2539307 1.2539307 1.4579397 1.4732383 1.4738806 :EIG00056: 1.4738806 1.4877008 1.5587435 1.6444333 1.6869685 :EIG00061: 1.8240698 1.8338768 1.8985610 1.8985610 1.9211401 :EIG00066: 1.9211401 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251043 0.282450 2.00000000 :BAN00027: 27 0.263151 0.309410 2.00000000 :BAN00028: 28 0.294331 0.341335 2.00000000 :BAN00029: 29 0.314198 0.374319 2.00000000 :BAN00030: 30 0.349249 0.414405 2.00000000 :BAN00031: 31 0.353607 0.463086 2.00000000 :BAN00032: 32 0.396317 0.470940 2.00000000 :BAN00033: 33 0.403044 0.485177 1.96454490 :BAN00034: 34 0.427770 0.515672 1.74937152 :BAN00035: 35 0.441861 0.567868 0.27601724 :BAN00036: 36 0.465481 0.631892 0.01006633 :BAN00037: 37 0.529187 0.673383 0.00000000 :BAN00038: 38 0.534113 0.737320 0.00000000 :BAN00039: 39 0.675754 0.800644 0.00000000 :BAN00040: 40 0.728054 0.839319 0.00000000 :BAN00041: 41 0.789234 0.889485 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2234 0.0310 2.1342 4.3331 0.0000 1.2465 1.3000 1.1697 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1450 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.219733 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5000 0.2532 0.0645 0.3720 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.663351 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.780950 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722140457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318132746 Ry :2S 001: 2S -59.244428853 Ry :2PP001: 2P* -50.946428235 Ry :2P 001: 2P -50.029023780 Ry :3S 001: 3S -5.913800898 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.050 0.000 0.000 262.050 :1S 002: 1S -860.156843291 Ry :2S 002: 2S -108.289545754 Ry :2PP002: 2P* -96.646053317 Ry :2P 002: 2P -93.958775166 Ry :3S 002: 3S -13.047640406 Ry :3PP002: 3P* -9.136650081 Ry :3P 002: 3P -8.767638081 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255773004 Ry :2S 003: 2S -29.454272423 Ry :2PP003: 2P* -23.783510050 Ry :2P 003: 2P -23.512440939 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007279 0.000000 14883.068955 14889.076234 :RTO002: 2 39.347050 0.000000 34991.528916 35030.875966 :RTO003: 3 61.080638 0.000000 6037.129693 6098.210331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793074 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902862 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003144 :DIS : CHARGE DISTANCE ( 0.0008390 for atom 1 spin 1) 0.0005343 :BIG check (qbig,qrms,qtot) 0.280D-03 0.417D-03 0.534D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01708 DISTAN 0.0001338 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002616 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 1.0345 Expected 0.1534 Next 0.1483 All 1.0382 :INFO : Bounds 0.508D-01 0.200D+00 0.674D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 1.035 PRED 0.153 NEXT 0.148 :INFO : DMIXM and Projections 0.508D-01 0.148D+00 :DIRP : |BROYD|= 0.395D-04 |PRATT|= 0.126D-03 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.987D-04 |PRATT|= 0.620D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.488 0.000 0.000 -84.488 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.488 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.488000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 2.00054 *10**21 V / m**2 V20 TOT/SRF= 1.73252 -0.02494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00027 0.00000 0.00000 -1.00027 0.00000 0.00000 0.00000 -1.00027 0.00000 0.00000 -1.00027 0.00000 0.00000 0.00000 2.00054 0.00000 0.00000 2.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.65468 *10**21 V / m**2 V20 TOT/SRF= 2.29902 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32734 0.00000 0.00000 -1.32734 0.00000 0.00000 0.00000 -1.32734 0.00000 0.00000 -1.32734 0.00000 0.00000 0.00000 2.65468 0.00000 0.00000 2.65468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82273 *10**21 V / m**2 V20 TOT/SRF= -0.71251 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41137 0.00000 0.00000 0.41137 0.00000 0.00000 0.00000 0.41137 0.00000 0.00000 0.41137 0.00000 0.00000 0.00000 -0.82273 0.00000 0.00000 -0.82273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.454 0.000 0.000 -346.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337857E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937618E-02 :DEN : DENSITY INTEGRALS = -6541.722140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250463 -3.4250463 -3.4186131 -3.4185536 -3.4185536 :EIG00006: -3.4171756 -2.4781763 -2.0547675 -2.0547675 -2.0546474 :EIG00011: -2.0546474 -2.0545909 -2.0537253 -2.0533041 -2.0532667 :EIG00016: -2.0524612 -2.0522014 -1.0824842 -1.0824842 -1.0812542 :EIG00021: -0.3961897 -0.2535203 0.0990941 0.2383671 0.2510444 :EIG00026: 0.2510444 0.3007881 0.3413375 0.3413375 0.4098644 :EIG00031: 0.4167949 0.4629675 0.4818472 0.4818472 0.5104243 :EIG00036: 0.6163728 0.6658224 0.6658224 0.7163424 0.7707705 :EIG00041: 0.8424941 0.8548182 0.8591456 0.8877995 0.8877995 :EIG00046: 0.9090755 1.1133504 1.1964820 1.1964820 1.2130322 :EIG00051: 1.2539318 1.2539318 1.4579406 1.4732391 1.4738809 :EIG00056: 1.4738809 1.4877018 1.5587451 1.6444339 1.6869661 :EIG00061: 1.8240699 1.8338774 1.8985615 1.8985615 1.9211399 :EIG00066: 1.9211399 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251044 0.282452 2.00000000 :BAN00027: 27 0.263154 0.309416 2.00000000 :BAN00028: 28 0.294333 0.341337 2.00000000 :BAN00029: 29 0.314202 0.374323 2.00000000 :BAN00030: 30 0.349252 0.414405 2.00000000 :BAN00031: 31 0.353610 0.463092 2.00000000 :BAN00032: 32 0.396320 0.470941 2.00000000 :BAN00033: 33 0.403046 0.485179 1.96454169 :BAN00034: 34 0.427771 0.515672 1.74937669 :BAN00035: 35 0.441862 0.567869 0.27601690 :BAN00036: 36 0.465483 0.631889 0.01006471 :BAN00037: 37 0.529190 0.673383 0.00000000 :BAN00038: 38 0.534116 0.737322 0.00000000 :BAN00039: 39 0.675755 0.800643 0.00000000 :BAN00040: 40 0.728052 0.839319 0.00000000 :BAN00041: 41 0.789233 0.889483 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131444 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2234 0.0310 2.1342 4.3331 0.0000 1.2465 1.2999 1.1696 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1450 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.217904 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5000 0.2532 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663321 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.780977 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722066970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318134260 Ry :2S 001: 2S -59.244429275 Ry :2PP001: 2P* -50.946428824 Ry :2P 001: 2P -50.029024355 Ry :3S 001: 3S -5.913798657 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.002 0.000 0.000 262.002 :1S 002: 1S -860.156845314 Ry :2S 002: 2S -108.289546925 Ry :2PP002: 2P* -96.646054652 Ry :2P 002: 2P -93.958776479 Ry :3S 002: 3S -13.047639570 Ry :3PP002: 3P* -9.136649243 Ry :3P 002: 3P -8.767637212 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255779793 Ry :2S 003: 2S -29.454278445 Ry :2PP003: 2P* -23.783516158 Ry :2P 003: 2P -23.512447041 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007258 0.000000 14883.068969 14889.076227 :RTO002: 2 39.347037 0.000000 34991.529030 35030.876067 :RTO003: 3 61.080679 0.000000 6037.129702 6098.210381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003378 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003027 :DIS : CHARGE DISTANCE ( 0.0008265 for atom 1 spin 1) 0.0005263 :BIG check (qbig,qrms,qtot) 0.276D-03 0.411D-03 0.526D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01710 DISTAN 0.0001324 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002574 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.9867 Expected 0.1483 Next 0.0897 All 0.9842 :INFO : Bounds 0.516D-01 0.200D+00 0.111D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.842 RED 0.987 PRED 0.148 NEXT 0.090 :INFO : DMIXM and Projections 0.516D-01 0.897D-01 :DIRP : |BROYD|= 0.419D-03 |PRATT|= 0.128D-03 ANGLE= 46.8 DEGREES :DIRB : |BROYD|= 0.690D-03 |PRATT|= 0.620D-03 ANGLE= 77.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902788 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.452 0.000 0.000 -84.452 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.452 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.452000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.99742 *10**21 V / m**2 V20 TOT/SRF= 1.72982 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99871 0.00000 0.00000 -0.99871 0.00000 0.00000 0.00000 -0.99871 0.00000 0.00000 -0.99871 0.00000 0.00000 0.00000 1.99742 0.00000 0.00000 1.99742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65250 *10**21 V / m**2 V20 TOT/SRF= 2.29713 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32625 0.00000 0.00000 -1.32625 0.00000 0.00000 0.00000 -1.32625 0.00000 0.00000 -1.32625 0.00000 0.00000 0.00000 2.65250 0.00000 0.00000 2.65250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82292 *10**21 V / m**2 V20 TOT/SRF= -0.71267 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41146 0.00000 0.00000 0.41146 0.00000 0.00000 0.00000 0.41146 0.00000 0.00000 0.41146 0.00000 0.00000 0.00000 -0.82292 0.00000 0.00000 -0.82292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.883 0.000 0.000 -346.883 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159731E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337563E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337563E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936253E-02 :DEN : DENSITY INTEGRALS = -6541.721077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76204 -0.99549 -0.76655 v5,v5c,v5x -1.76204 -0.99549 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250398 -3.4250398 -3.4186210 -3.4185471 -3.4185471 :EIG00006: -3.4171835 -2.4781595 -2.0547873 -2.0547873 -2.0546672 :EIG00011: -2.0546672 -2.0546106 -2.0537450 -2.0533263 -2.0532889 :EIG00016: -2.0524827 -2.0522230 -1.0824667 -1.0824667 -1.0812425 :EIG00021: -0.3961978 -0.2535312 0.0990971 0.2383723 0.2510364 :EIG00026: 0.2510364 0.3007977 0.3413294 0.3413294 0.4098565 :EIG00031: 0.4167841 0.4629762 0.4818431 0.4818431 0.5104339 :EIG00036: 0.6163725 0.6658148 0.6658148 0.7163367 0.7707678 :EIG00041: 0.8425061 0.8548153 0.8591518 0.8878077 0.8878077 :EIG00046: 0.9090674 1.1133434 1.1964807 1.1964807 1.2130312 :EIG00051: 1.2539297 1.2539297 1.4579393 1.4732262 1.4738755 :EIG00056: 1.4738755 1.4877007 1.5587397 1.6444279 1.6869670 :EIG00061: 1.8240601 1.8338785 1.8985644 1.8985644 1.9211345 :EIG00066: 1.9211345 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251036 0.282447 2.00000000 :BAN00027: 27 0.263157 0.309424 2.00000000 :BAN00028: 28 0.294329 0.341330 2.00000000 :BAN00029: 29 0.314202 0.374327 2.00000000 :BAN00030: 30 0.349255 0.414395 2.00000000 :BAN00031: 31 0.353608 0.463100 2.00000000 :BAN00032: 32 0.396320 0.470940 2.00000000 :BAN00033: 33 0.403047 0.485175 1.96453364 :BAN00034: 34 0.427768 0.515664 1.74940158 :BAN00035: 35 0.441859 0.567865 0.27600783 :BAN00036: 36 0.465483 0.631890 0.01005695 :BAN00037: 37 0.529192 0.673376 0.00000000 :BAN00038: 38 0.534119 0.737322 0.00000000 :BAN00039: 39 0.675751 0.800642 0.00000000 :BAN00040: 40 0.728057 0.839321 0.00000000 :BAN00041: 41 0.789232 0.889489 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2233 0.0310 2.1342 4.3331 0.0000 1.2466 1.2998 1.1696 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1450 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.213285 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5001 0.2532 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663840 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.780930 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722425357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318132108 Ry :2S 001: 2S -59.244424664 Ry :2PP001: 2P* -50.946424417 Ry :2P 001: 2P -50.029019930 Ry :3S 001: 3S -5.913796797 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.347 0.000 0.000 262.347 :1S 002: 1S -860.156872982 Ry :2S 002: 2S -108.289574074 Ry :2PP002: 2P* -96.646082004 Ry :2P 002: 2P -93.958803804 Ry :3S 002: 3S -13.047660794 Ry :3PP002: 3P* -9.136670365 Ry :3P 002: 3P -8.767658195 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255776632 Ry :2S 003: 2S -29.454265597 Ry :2PP003: 2P* -23.783504375 Ry :2P 003: 2P -23.512435195 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007232 0.000000 14883.069714 14889.076946 :RTO002: 2 39.347293 0.000000 34991.528977 35030.876271 :RTO003: 3 61.080555 0.000000 6037.129880 6098.210435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902788 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003506 :DIS : CHARGE DISTANCE ( 0.0007959 for atom 1 spin 1) 0.0005099 :BIG check (qbig,qrms,qtot) 0.265D-03 0.397D-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 10.01694 DISTAN 0.0001130 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002469 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9079 Expected 0.0897 Next 0.0722 All 0.9550 :INFO : Bounds 0.541D-01 0.200D+00 0.138D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.888 RED 0.908 PRED 0.090 NEXT 0.072 :INFO : DMIXM and Projections 0.541D-01 0.722D-01 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.116D-03 ANGLE= 56.5 DEGREES :DIRB : |BROYD|= 0.557D-03 |PRATT|= 0.620D-03 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902756 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.536 0.000 0.000 -84.536 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.536 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.536000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.99510 *10**21 V / m**2 V20 TOT/SRF= 1.72781 -0.02471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99755 0.00000 0.00000 -0.99755 0.00000 0.00000 0.00000 -0.99755 0.00000 0.00000 -0.99755 0.00000 0.00000 0.00000 1.99510 0.00000 0.00000 1.99510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65115 *10**21 V / m**2 V20 TOT/SRF= 2.29596 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32557 0.00000 0.00000 -1.32557 0.00000 0.00000 0.00000 -1.32557 0.00000 0.00000 -1.32557 0.00000 0.00000 0.00000 2.65115 0.00000 0.00000 2.65115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82299 *10**21 V / m**2 V20 TOT/SRF= -0.71273 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41149 0.00000 0.00000 0.41149 0.00000 0.00000 0.00000 0.41149 0.00000 0.00000 0.41149 0.00000 0.00000 0.00000 -0.82299 0.00000 0.00000 -0.82299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.048 0.000 0.000 -347.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935685E-02 :DEN : DENSITY INTEGRALS = -6541.720591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74709 -0.08487 -0.66221 v5,v5c,v5x -0.74709 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76204 -0.99550 -0.76654 v5,v5c,v5x -1.76204 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250300 -3.4250300 -3.4186260 -3.4185373 -3.4185373 :EIG00006: -3.4171885 -2.4781579 -2.0547951 -2.0547951 -2.0546750 :EIG00011: -2.0546750 -2.0546184 -2.0537528 -2.0533354 -2.0532981 :EIG00016: -2.0524914 -2.0522317 -1.0824646 -1.0824646 -1.0812432 :EIG00021: -0.3961996 -0.2535348 0.0991010 0.2383816 0.2510346 :EIG00026: 0.2510346 0.3008116 0.3413279 0.3413279 0.4098523 :EIG00031: 0.4167789 0.4629888 0.4818434 0.4818434 0.5104471 :EIG00036: 0.6163671 0.6658101 0.6658101 0.7163339 0.7707686 :EIG00041: 0.8425058 0.8548169 0.8591505 0.8878081 0.8878081 :EIG00046: 0.9090650 1.1133367 1.1964830 1.1964830 1.2130312 :EIG00051: 1.2539298 1.2539298 1.4579394 1.4732195 1.4738723 :EIG00056: 1.4738723 1.4877017 1.5587386 1.6444251 1.6869627 :EIG00061: 1.8240548 1.8338807 1.8985666 1.8985666 1.9211307 :EIG00066: 1.9211307 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251035 0.282447 2.00000000 :BAN00027: 27 0.263165 0.309437 2.00000000 :BAN00028: 28 0.294329 0.341337 2.00000000 :BAN00029: 29 0.314208 0.374336 2.00000000 :BAN00030: 30 0.349262 0.414390 2.00000000 :BAN00031: 31 0.353611 0.463113 2.00000000 :BAN00032: 32 0.396323 0.470941 2.00000000 :BAN00033: 33 0.403052 0.485175 1.96452124 :BAN00034: 34 0.427768 0.515660 1.74941701 :BAN00035: 35 0.441860 0.567865 0.27600087 :BAN00036: 36 0.465485 0.631886 0.01005031 :BAN00037: 37 0.529198 0.673372 0.00000000 :BAN00038: 38 0.534125 0.737325 0.00000000 :BAN00039: 39 0.675751 0.800640 0.00000000 :BAN00040: 40 0.728055 0.839320 0.00000000 :BAN00041: 41 0.789229 0.889488 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2233 0.0310 2.1342 4.3331 0.0000 1.2466 1.2998 1.1696 2.5074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2525 6.1449 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.208693 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691002 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4923 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5001 0.2532 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663988 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.780921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722475432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318138432 Ry :2S 001: 2S -59.244425614 Ry :2PP001: 2P* -50.946426079 Ry :2P 001: 2P -50.029021528 Ry :3S 001: 3S -5.913792129 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.523 0.000 0.000 262.523 :1S 002: 1S -860.156882635 Ry :2S 002: 2S -108.289584371 Ry :2PP002: 2P* -96.646092267 Ry :2P 002: 2P -93.958814072 Ry :3S 002: 3S -13.047669206 Ry :3PP002: 3P* -9.136678740 Ry :3P 002: 3P -8.767666521 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255787447 Ry :2S 003: 2S -29.454269272 Ry :2PP003: 2P* -23.783508852 Ry :2P 003: 2P -23.512439622 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007175 0.000000 14883.070314 14889.077489 :RTO002: 2 39.347417 0.000000 34991.528936 35030.876353 :RTO003: 3 61.080560 0.000000 6037.130006 6098.210566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1304474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899695 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902756 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003617 :DIS : CHARGE DISTANCE ( 0.0007529 for atom 1 spin 1) 0.0004853 :BIG check (qbig,qrms,qtot) 0.251D-03 0.377D-03 0.485D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01687 DISTAN 0.0001005 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002349 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9212 Expected 0.0722 Next 0.3082 All 0.9488 :INFO : Bounds 0.570D-01 0.200D+00 0.324D+00 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.341 RED 0.921 PRED 0.072 NEXT 0.308 :INFO : DMIXM and Projections 0.570D-01 0.308D+00 :DIRP : |BROYD|= 0.170D-02 |PRATT|= 0.121D-03 ANGLE= 55.7 DEGREES :DIRB : |BROYD|= 0.422D-02 |PRATT|= 0.623D-03 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294439 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902178 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.525 0.000 0.000 -84.525 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.525 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.525000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45124E+00 :EFG001: EFG = 2.04487 *10**21 V / m**2 V20 TOT/SRF= 1.77091 -0.02416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02243 0.00000 0.00000 -1.02243 0.00000 0.00000 0.00000 -1.02243 0.00000 0.00000 -1.02243 0.00000 0.00000 0.00000 2.04487 0.00000 0.00000 2.04487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.64553 *10**21 V / m**2 V20 TOT/SRF= 2.29109 0.00744 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32276 0.00000 0.00000 -1.32276 0.00000 0.00000 0.00000 -1.32276 0.00000 0.00000 -1.32276 0.00000 0.00000 0.00000 2.64553 0.00000 0.00000 2.64553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37871E+00 :EFG003: EFG = -0.82984 *10**21 V / m**2 V20 TOT/SRF= -0.71867 -0.04070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41492 0.00000 0.00000 0.41492 0.00000 0.00000 0.00000 0.41492 0.00000 0.00000 0.41492 0.00000 0.00000 0.00000 -0.82984 0.00000 0.00000 -0.82984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.656 0.000 0.000 -344.656 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336215E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336215E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944564E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944564E-02 :DEN : DENSITY INTEGRALS = -6541.720343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99559 -0.99559 :VZERO:v0,v0c,v0x -0.74725 -0.08507 -0.66218 v5,v5c,v5x -0.74725 -0.08507 -0.66218 :VZERY:v0,v0c,v0x -1.76209 -0.99559 -0.76650 v5,v5c,v5x -1.76209 -0.99559 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248267 -3.4248267 -3.4186789 -3.4183342 -3.4183342 :EIG00006: -3.4172417 -2.4783481 -2.0547813 -2.0547813 -2.0546611 :EIG00011: -2.0546611 -2.0546030 -2.0537373 -2.0533295 -2.0532922 :EIG00016: -2.0524846 -2.0522249 -1.0826536 -1.0826536 -1.0814184 :EIG00021: -0.3961314 -0.2534728 0.0991561 0.2385579 0.2511000 :EIG00026: 0.2511000 0.3010575 0.3414027 0.3414027 0.4098501 :EIG00031: 0.4167863 0.4632313 0.4819083 0.4819083 0.5106911 :EIG00036: 0.6162491 0.6658067 0.6658067 0.7163369 0.7708422 :EIG00041: 0.8423403 0.8549078 0.8590355 0.8877083 0.8877083 :EIG00046: 0.9091040 1.1132667 1.1965565 1.1965565 1.2130527 :EIG00051: 1.2539668 1.2539668 1.4579625 1.4732363 1.4738755 :EIG00056: 1.4738755 1.4877395 1.5587994 1.6444427 1.6868565 :EIG00061: 1.8240476 1.8339045 1.8985835 1.8985835 1.9211154 :EIG00066: 1.9211154 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251100 0.282509 2.00000000 :BAN00027: 27 0.263318 0.309669 2.00000000 :BAN00028: 28 0.294412 0.341486 2.00000000 :BAN00029: 29 0.314380 0.374520 2.00000000 :BAN00030: 30 0.349413 0.414401 2.00000000 :BAN00031: 31 0.353713 0.463356 2.00000000 :BAN00032: 32 0.396431 0.470981 2.00000000 :BAN00033: 33 0.403171 0.485243 1.96436462 :BAN00034: 34 0.427817 0.515673 1.74964539 :BAN00035: 35 0.441934 0.567926 0.27596692 :BAN00036: 36 0.465564 0.631775 0.01002307 :BAN00037: 37 0.529318 0.673365 0.00000000 :BAN00038: 38 0.534250 0.737410 0.00000000 :BAN00039: 39 0.675799 0.800611 0.00000000 :BAN00040: 40 0.727965 0.839301 0.00000000 :BAN00041: 41 0.789183 0.889392 0.00000000 Energy to separate low and high energystates: 0.04916 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97409 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4672 6.2225 0.0310 2.1342 4.3330 0.0000 1.2470 1.2986 1.1690 2.5080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2181 0.3978 0.2526 6.1442 0.3935 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.129320 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.661003 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279814 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0428 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2888 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2646 0.2858 0.3346 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.781878 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719701890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9585313157 = 26.270372205 sum_i Sigma_oo(i)*n(i)/2= 82.5249337207 *n/2= 82.5860636703 :EORB -0.680234769148 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318162596 Ry :2S 001: 2S -59.244409805 Ry :2PP001: 2P* -50.946416430 Ry :2P 001: 2P -50.029011308 Ry :3S 001: 3S -5.913679172 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.375 0.000 0.000 261.375 :1S 002: 1S -860.156945544 Ry :2S 002: 2S -108.289625984 Ry :2PP002: 2P* -96.646137979 Ry :2P 002: 2P -93.958859241 Ry :3S 002: 3S -13.047660066 Ry :3PP002: 3P* -9.136669473 Ry :3P 002: 3P -8.767656455 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256070885 Ry :2S 003: 2S -29.454515614 Ry :2PP003: 2P* -23.783759452 Ry :2P 003: 2P -23.512689944 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006259 0.000000 14883.071961 14889.078220 :RTO002: 2 39.347574 0.000000 34991.532074 35030.879648 :RTO003: 3 61.082263 0.000000 6037.130510 6098.212773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901160 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294439 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902178 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001056 :DIS : CHARGE DISTANCE ( 0.0001466 for atom 2 spin 1) 0.0001212 :BIG check (qbig,qrms,qtot) 0.489D-04 0.870D-04 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 10.01745 DISTAN 0.0000794 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000556 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.5832 Expected 0.3082 Next 0.9689 All 0.2721 :INFO : Bounds 0.114D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.953 RED 0.583 PRED 0.308 NEXT 0.969 :INFO : DMIXM and Projections 0.103D+00 0.969D+00 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.158D-03 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.400D-03 |PRATT|= 0.306D-03 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902124 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.002776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.281 0.000 0.000 -83.281 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.281 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.281000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 2.04991 *10**21 V / m**2 V20 TOT/SRF= 1.77527 -0.02419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02495 0.00000 0.00000 -1.02495 0.00000 0.00000 0.00000 -1.02495 0.00000 0.00000 -1.02495 0.00000 0.00000 0.00000 2.04991 0.00000 0.00000 2.04991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.64642 *10**21 V / m**2 V20 TOT/SRF= 2.29187 0.00747 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32321 0.00000 0.00000 -1.32321 0.00000 0.00000 0.00000 -1.32321 0.00000 0.00000 -1.32321 0.00000 0.00000 0.00000 2.64642 0.00000 0.00000 2.64642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37871E+00 :EFG003: EFG = -0.82972 *10**21 V / m**2 V20 TOT/SRF= -0.71856 -0.04071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41486 0.00000 0.00000 0.41486 0.00000 0.00000 0.00000 0.41486 0.00000 0.00000 0.41486 0.00000 0.00000 0.00000 -0.82972 0.00000 0.00000 -0.82972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.156 0.000 0.000 -345.156 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161264E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944268E-02 :DEN : DENSITY INTEGRALS = -6541.719792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74725 -0.08506 -0.66218 v5,v5c,v5x -0.74725 -0.08506 -0.66218 :VZERY:v0,v0c,v0x -1.76208 -0.99558 -0.76650 v5,v5c,v5x -1.76208 -0.99558 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248312 -3.4248312 -3.4187011 -3.4183387 -3.4183387 :EIG00006: -3.4172639 -2.4783393 -2.0547862 -2.0547862 -2.0546660 :EIG00011: -2.0546660 -2.0546083 -2.0537426 -2.0533332 -2.0532959 :EIG00016: -2.0524883 -2.0522286 -1.0826456 -1.0826456 -1.0814093 :EIG00021: -0.3961381 -0.2534799 0.0991498 0.2385529 0.2510906 :EIG00026: 0.2510906 0.3010533 0.3413942 0.3413942 0.4098384 :EIG00031: 0.4167726 0.4632282 0.4818989 0.4818989 0.5106881 :EIG00036: 0.6162526 0.6658009 0.6658009 0.7163346 0.7708366 :EIG00041: 0.8423463 0.8549045 0.8590402 0.8877127 0.8877127 :EIG00046: 0.9090960 1.1132664 1.1965528 1.1965528 1.2130488 :EIG00051: 1.2539625 1.2539625 1.4579563 1.4732341 1.4738730 :EIG00056: 1.4738730 1.4877371 1.5587963 1.6444407 1.6868588 :EIG00061: 1.8240456 1.8339024 1.8985819 1.8985819 1.9211139 :EIG00066: 1.9211139 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251091 0.282506 2.00000000 :BAN00027: 27 0.263313 0.309665 2.00000000 :BAN00028: 28 0.294407 0.341479 2.00000000 :BAN00029: 29 0.314374 0.374513 2.00000000 :BAN00030: 30 0.349405 0.414387 2.00000000 :BAN00031: 31 0.353703 0.463353 2.00000000 :BAN00032: 32 0.396423 0.470978 2.00000000 :BAN00033: 33 0.403161 0.485233 1.96437051 :BAN00034: 34 0.427806 0.515665 1.74966440 :BAN00035: 35 0.441922 0.567919 0.27595004 :BAN00036: 36 0.465558 0.631777 0.01001505 :BAN00037: 37 0.529310 0.673359 0.00000000 :BAN00038: 38 0.534241 0.737405 0.00000000 :BAN00039: 39 0.675795 0.800609 0.00000000 :BAN00040: 40 0.727968 0.839301 0.00000000 :BAN00041: 41 0.789183 0.889395 0.00000000 Energy to separate low and high energystates: 0.04915 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97408 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2207 0.0310 2.1343 4.3331 0.0000 1.2496 1.2946 1.1686 2.5079 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2526 6.1424 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.925021 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5006 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.648486 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2864 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773653 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.716858338 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318182997 Ry :2S 001: 2S -59.244428038 Ry :2PP001: 2P* -50.946435081 Ry :2P 001: 2P -50.029029919 Ry :3S 001: 3S -5.913689762 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.689 0.000 0.000 261.689 :1S 002: 1S -860.156937588 Ry :2S 002: 2S -108.289621277 Ry :2PP002: 2P* -96.646132599 Ry :2P 002: 2P -93.958853950 Ry :3S 002: 3S -13.047664428 Ry :3PP002: 3P* -9.136673847 Ry :3P 002: 3P -8.767660970 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256048603 Ry :2S 003: 2S -29.454499842 Ry :2PP003: 2P* -23.783742958 Ry :2P 003: 2P -23.512673496 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007811 0.000000 14883.072152 14889.079963 :RTO002: 2 39.350753 0.000000 34991.531604 35030.882358 :RTO003: 3 61.083723 0.000000 6037.130433 6098.214156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2805700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902124 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006290 :DIS : CHARGE DISTANCE ( 0.0010532 for atom 1 spin 1) 0.0006730 :BIG check (qbig,qrms,qtot) 0.351D-03 0.530D-03 0.673D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01737 DISTAN 0.0001652 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003279 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 4.4182 Expected 0.9689 Next 0.1576 All 5.1587 :INFO : Bounds 0.516D-01 0.200D+00 0.635D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.957 RED 4.418 PRED 0.969 NEXT 0.158 :INFO : DMIXM and Projections 0.516D-01 0.158D+00 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.164D-03 ANGLE= 45.6 DEGREES :DIRB : |BROYD|= 0.909D-03 |PRATT|= 0.789D-03 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.467 0.000 0.000 -83.467 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.467 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.03591 *10**21 V / m**2 V20 TOT/SRF= 1.76315 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01795 0.00000 0.00000 -1.01795 0.00000 0.00000 0.00000 -1.01795 0.00000 0.00000 -1.01795 0.00000 0.00000 0.00000 2.03591 0.00000 0.00000 2.03591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.64674 *10**21 V / m**2 V20 TOT/SRF= 2.29214 0.00749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32337 0.00000 0.00000 -1.32337 0.00000 0.00000 0.00000 -1.32337 0.00000 0.00000 -1.32337 0.00000 0.00000 0.00000 2.64674 0.00000 0.00000 2.64674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37875E+00 :EFG003: EFG = -0.82835 *10**21 V / m**2 V20 TOT/SRF= -0.71737 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41417 0.00000 0.00000 0.41417 0.00000 0.00000 0.00000 0.41417 0.00000 0.00000 0.41417 0.00000 0.00000 0.00000 -0.82835 0.00000 0.00000 -0.82835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.603 0.000 0.000 -345.603 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336599E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336599E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942354E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942354E-02 :DEN : DENSITY INTEGRALS = -6541.719821 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08502 -0.08502 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74721 -0.08502 -0.66219 v5,v5c,v5x -0.74721 -0.08502 -0.66219 :VZERY:v0,v0c,v0x -1.76208 -0.99557 -0.76651 v5,v5c,v5x -1.76208 -0.99557 -0.76651 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248738 -3.4248738 -3.4186844 -3.4183813 -3.4183813 :EIG00006: -3.4172471 -2.4782976 -2.0547901 -2.0547901 -2.0546699 :EIG00011: -2.0546699 -2.0546123 -2.0537466 -2.0533364 -2.0532991 :EIG00016: -2.0524916 -2.0522318 -1.0826036 -1.0826036 -1.0813721 :EIG00021: -0.3961509 -0.2534918 0.0991422 0.2385177 0.2510782 :EIG00026: 0.2510782 0.3010030 0.3413798 0.3413798 0.4098412 :EIG00031: 0.4167730 0.4631773 0.4818871 0.4818871 0.5106371 :EIG00036: 0.6162779 0.6658025 0.6658025 0.7163346 0.7708231 :EIG00041: 0.8423831 0.8548856 0.8590654 0.8877349 0.8877349 :EIG00046: 0.9090893 1.1132807 1.1965391 1.1965391 1.2130467 :EIG00051: 1.2539567 1.2539567 1.4579543 1.4732295 1.4738730 :EIG00056: 1.4738730 1.4877306 1.5587836 1.6444374 1.6868823 :EIG00061: 1.8240466 1.8338991 1.8985806 1.8985806 1.9211173 :EIG00066: 1.9211173 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251078 0.282493 2.00000000 :BAN00027: 27 0.263283 0.309617 2.00000000 :BAN00028: 28 0.294390 0.341449 2.00000000 :BAN00029: 29 0.314337 0.374476 2.00000000 :BAN00030: 30 0.349375 0.414387 2.00000000 :BAN00031: 31 0.353684 0.463302 2.00000000 :BAN00032: 32 0.396402 0.470971 2.00000000 :BAN00033: 33 0.403138 0.485221 1.96440556 :BAN00034: 34 0.427798 0.515663 1.74962146 :BAN00035: 35 0.441908 0.567907 0.27596942 :BAN00036: 36 0.465543 0.631802 0.01002024 :BAN00037: 37 0.529287 0.673362 0.00000000 :BAN00038: 38 0.534217 0.737389 0.00000000 :BAN00039: 39 0.675786 0.800616 0.00000000 :BAN00040: 40 0.727988 0.839307 0.00000000 :BAN00041: 41 0.789194 0.889417 0.00000000 Energy to separate low and high energystates: 0.04914 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97407 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2208 0.0310 2.1343 4.3331 0.0000 1.2495 1.2949 1.1688 2.5077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3784 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1425 0.3936 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 1.943276 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5006 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.649485 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280467 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2863 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773437 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717385279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318172698 Ry :2S 001: 2S -59.244426583 Ry :2PP001: 2P* -50.946432207 Ry :2P 001: 2P -50.029027177 Ry :3S 001: 3S -5.913711576 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.909 0.000 0.000 261.909 :1S 002: 1S -860.156931326 Ry :2S 002: 2S -108.289618251 Ry :2PP002: 2P* -96.646128989 Ry :2P 002: 2P -93.958850417 Ry :3S 002: 3S -13.047667792 Ry :3PP002: 3P* -9.136677219 Ry :3P 002: 3P -8.767664437 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255996783 Ry :2S 003: 2S -29.454450552 Ry :2PP003: 2P* -23.783693353 Ry :2P 003: 2P -23.512623914 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007994 0.000000 14883.071843 14889.079837 :RTO002: 2 39.350719 0.000000 34991.531172 35030.881890 :RTO003: 3 61.083370 0.000000 6037.130398 6098.213767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905034 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002749 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005320 :DIS : CHARGE DISTANCE ( 0.0009106 for atom 1 spin 1) 0.0005806 :BIG check (qbig,qrms,qtot) 0.304D-03 0.457D-03 0.581D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01727 DISTAN 0.0001465 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002884 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.8831 Expected 0.1576 Next 0.1098 All 0.8800 :INFO : Bounds 0.586D-01 0.200D+00 0.911D+00 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 0.883 PRED 0.158 NEXT 0.110 :INFO : DMIXM and Projections 0.586D-01 0.110D+00 :DIRP : |BROYD|= 0.535D-03 |PRATT|= 0.166D-03 ANGLE= 93.3 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.789D-03 ANGLE= 130.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.694 0.000 0.000 -83.694 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.694 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45120E+00 :EFG001: EFG = 2.06029 *10**21 V / m**2 V20 TOT/SRF= 1.78427 -0.02430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03015 0.00000 0.00000 -1.03015 0.00000 0.00000 0.00000 -1.03015 0.00000 0.00000 -1.03015 0.00000 0.00000 0.00000 2.06029 0.00000 0.00000 2.06029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.64932 *10**21 V / m**2 V20 TOT/SRF= 2.29437 0.00754 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32466 0.00000 0.00000 -1.32466 0.00000 0.00000 0.00000 -1.32466 0.00000 0.00000 -1.32466 0.00000 0.00000 0.00000 2.64932 0.00000 0.00000 2.64932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37872E+00 :EFG003: EFG = -0.82898 *10**21 V / m**2 V20 TOT/SRF= -0.71792 -0.04072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41449 0.00000 0.00000 0.41449 0.00000 0.00000 0.00000 0.41449 0.00000 0.00000 0.41449 0.00000 0.00000 0.00000 -0.82898 0.00000 0.00000 -0.82898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.780 0.000 0.000 -345.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942782E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942782E-02 :DEN : DENSITY INTEGRALS = -6541.719460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74723 -0.08506 -0.66218 v5,v5c,v5x -0.74723 -0.08506 -0.66218 :VZERY:v0,v0c,v0x -1.76207 -0.99555 -0.76651 v5,v5c,v5x -1.76207 -0.99555 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248320 -3.4248320 -3.4187205 -3.4183394 -3.4183394 :EIG00006: -3.4172832 -2.4783278 -2.0547976 -2.0547976 -2.0546775 :EIG00011: -2.0546775 -2.0546207 -2.0537550 -2.0533409 -2.0533035 :EIG00016: -2.0524964 -2.0522367 -1.0826363 -1.0826363 -1.0813954 :EIG00021: -0.3961556 -0.2534967 0.0991296 0.2385396 0.2510786 :EIG00026: 0.2510786 0.3010441 0.3413806 0.3413806 0.4098269 :EIG00031: 0.4167616 0.4632256 0.4818878 0.4818878 0.5106849 :EIG00036: 0.6162536 0.6657933 0.6657933 0.7163260 0.7708209 :EIG00041: 0.8423515 0.8548976 0.8590435 0.8877163 0.8877163 :EIG00046: 0.9090829 1.1132666 1.1965392 1.1965392 1.2130345 :EIG00051: 1.2539488 1.2539488 1.4579402 1.4732280 1.4738655 :EIG00056: 1.4738655 1.4877267 1.5587891 1.6444331 1.6868571 :EIG00061: 1.8240414 1.8338935 1.8985708 1.8985708 1.9211102 :EIG00066: 1.9211102 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251079 0.282496 2.00000000 :BAN00027: 27 0.263300 0.309655 2.00000000 :BAN00028: 28 0.294396 0.341467 2.00000000 :BAN00029: 29 0.314365 0.374504 2.00000000 :BAN00030: 30 0.349392 0.414376 2.00000000 :BAN00031: 31 0.353688 0.463350 2.00000000 :BAN00032: 32 0.396414 0.470969 2.00000000 :BAN00033: 33 0.403148 0.485222 1.96437439 :BAN00034: 34 0.427796 0.515654 1.74967359 :BAN00035: 35 0.441911 0.567910 0.27591818 :BAN00036: 36 0.465543 0.631777 0.01003384 :BAN00037: 37 0.529300 0.673353 0.00000000 :BAN00038: 38 0.534231 0.737391 0.00000000 :BAN00039: 39 0.675783 0.800606 0.00000000 :BAN00040: 40 0.727966 0.839297 0.00000000 :BAN00041: 41 0.789178 0.889398 0.00000000 Energy to separate low and high energystates: 0.04913 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97407 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56696 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2207 0.0310 2.1343 4.3331 0.0000 1.2496 1.2946 1.1686 2.5079 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1423 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.919065 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5006 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.646896 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280532 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2864 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773610 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717408578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318193897 Ry :2S 001: 2S -59.244437531 Ry :2PP001: 2P* -50.946444902 Ry :2P 001: 2P -50.029039710 Ry :3S 001: 3S -5.913696158 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.063 0.000 0.000 262.063 :1S 002: 1S -860.156920694 Ry :2S 002: 2S -108.289611582 Ry :2PP002: 2P* -96.646121426 Ry :2P 002: 2P -93.958842971 Ry :3S 002: 3S -13.047674221 Ry :3PP002: 3P* -9.136683657 Ry :3P 002: 3P -8.767671079 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255997013 Ry :2S 003: 2S -29.454468467 Ry :2PP003: 2P* -23.783709354 Ry :2P 003: 2P -23.512640033 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007884 0.000000 14883.072421 14889.080305 :RTO002: 2 39.350975 0.000000 34991.530208 35030.881182 :RTO003: 3 61.083556 0.000000 6037.130204 6098.213760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279498 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905572 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2805325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005972 :DIS : CHARGE DISTANCE ( 0.0010848 for atom 1 spin 1) 0.0006805 :BIG check (qbig,qrms,qtot) 0.362D-03 0.540D-03 0.680D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01707 DISTAN 0.0001592 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003445 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 1.1420 Expected 0.1098 Next 0.0607 All 1.1900 :INFO : Bounds 0.493D-01 0.200D+00 0.165D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 1.142 PRED 0.110 NEXT 0.061 :INFO : DMIXM and Projections 0.493D-01 0.607D-01 :DIRP : |BROYD|= 0.576D-03 |PRATT|= 0.152D-03 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.790D-03 ANGLE= 135.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0806847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.717 0.000 0.000 -83.717 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.717 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.717000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45120E+00 :EFG001: EFG = 2.07924 *10**21 V / m**2 V20 TOT/SRF= 1.80067 -0.02431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03962 0.00000 0.00000 -1.03962 0.00000 0.00000 0.00000 -1.03962 0.00000 0.00000 -1.03962 0.00000 0.00000 0.00000 2.07924 0.00000 0.00000 2.07924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65139 *10**21 V / m**2 V20 TOT/SRF= 2.29617 0.00759 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32570 0.00000 0.00000 -1.32570 0.00000 0.00000 0.00000 -1.32570 0.00000 0.00000 -1.32570 0.00000 0.00000 0.00000 2.65139 0.00000 0.00000 2.65139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37870E+00 :EFG003: EFG = -0.82923 *10**21 V / m**2 V20 TOT/SRF= -0.71813 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41461 0.00000 0.00000 0.41461 0.00000 0.00000 0.00000 0.41461 0.00000 0.00000 0.41461 0.00000 0.00000 0.00000 -0.82923 0.00000 0.00000 -0.82923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.942 0.000 0.000 -345.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942178E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942178E-02 :DEN : DENSITY INTEGRALS = -6541.719175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08508 -0.08508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74725 -0.08508 -0.66217 v5,v5c,v5x -0.74725 -0.08508 -0.66217 :VZERY:v0,v0c,v0x -1.76205 -0.99553 -0.76652 v5,v5c,v5x -1.76205 -0.99553 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247892 -3.4247892 -3.4187401 -3.4182964 -3.4182964 :EIG00006: -3.4173030 -2.4783517 -2.0548126 -2.0548126 -2.0546924 :EIG00011: -2.0546924 -2.0546364 -2.0537707 -2.0533532 -2.0533159 :EIG00016: -2.0525090 -2.0522492 -1.0826626 -1.0826626 -1.0814141 :EIG00021: -0.3961650 -0.2535066 0.0991159 0.2385589 0.2510801 :EIG00026: 0.2510801 0.3010830 0.3413804 0.3413804 0.4098187 :EIG00031: 0.4167574 0.4632724 0.4818916 0.4818916 0.5107312 :EIG00036: 0.6162289 0.6657846 0.6657846 0.7163147 0.7708152 :EIG00041: 0.8423243 0.8549071 0.8590234 0.8877001 0.8877001 :EIG00046: 0.9090766 1.1132522 1.1965356 1.1965356 1.2130200 :EIG00051: 1.2539383 1.2539383 1.4579252 1.4732213 1.4738560 :EIG00056: 1.4738560 1.4877204 1.5587913 1.6444256 1.6868317 :EIG00061: 1.8240340 1.8338871 1.8985593 1.8985593 1.9211018 :EIG00066: 1.9211018 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251080 0.282496 2.00000000 :BAN00027: 27 0.263314 0.309692 2.00000000 :BAN00028: 28 0.294399 0.341485 2.00000000 :BAN00029: 29 0.314392 0.374532 2.00000000 :BAN00030: 30 0.349410 0.414372 2.00000000 :BAN00031: 31 0.353696 0.463397 2.00000000 :BAN00032: 32 0.396428 0.470965 2.00000000 :BAN00033: 33 0.403163 0.485226 1.96434129 :BAN00034: 34 0.427799 0.515647 1.74971276 :BAN00035: 35 0.441919 0.567913 0.27587430 :BAN00036: 36 0.465540 0.631752 0.01006307 :BAN00037: 37 0.529316 0.673344 0.00000000 :BAN00038: 38 0.534249 0.737391 0.00000000 :BAN00039: 39 0.675776 0.800597 0.00000000 :BAN00040: 40 0.727945 0.839287 0.00000000 :BAN00041: 41 0.789162 0.889382 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97407 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2204 0.0310 2.1343 4.3331 0.0000 1.2497 1.2943 1.1685 2.5080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1421 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.899784 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5007 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.644259 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280600 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2864 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773716 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717468266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318196064 Ry :2S 001: 2S -59.244431886 Ry :2PP001: 2P* -50.946440553 Ry :2P 001: 2P -50.029035242 Ry :3S 001: 3S -5.913674065 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.225 0.000 0.000 262.225 :1S 002: 1S -860.156918611 Ry :2S 002: 2S -108.289613847 Ry :2PP002: 2P* -96.646122771 Ry :2P 002: 2P -93.958844437 Ry :3S 002: 3S -13.047688342 Ry :3PP002: 3P* -9.136697745 Ry :3P 002: 3P -8.767685331 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255993711 Ry :2S 003: 2S -29.454480503 Ry :2PP003: 2P* -23.783719732 Ry :2P 003: 2P -23.512650516 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007785 0.000000 14883.073125 14889.080910 :RTO002: 2 39.351320 0.000000 34991.529058 35030.880378 :RTO003: 3 61.083708 0.000000 6037.130061 6098.213770 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2805995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0806847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006503 :DIS : CHARGE DISTANCE ( 0.0012993 for atom 1 spin 1) 0.0008009 :BIG check (qbig,qrms,qtot) 0.433D-03 0.639D-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 10.01676 DISTAN 0.0001782 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004050 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.1476 Expected 0.0607 Next 0.0518 All 1.1734 :INFO : Bounds 0.420D-01 0.200D+00 0.193D+01 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 4.010 RED 1.148 PRED 0.061 NEXT 0.052 :INFO : DMIXM and Projections 0.420D-01 0.518D-01 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.146D-03 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.790D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0806949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.717 0.000 0.000 -83.717 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.717 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.717000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45120E+00 :EFG001: EFG = 2.07804 *10**21 V / m**2 V20 TOT/SRF= 1.79964 -0.02431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03902 0.00000 0.00000 -1.03902 0.00000 0.00000 0.00000 -1.03902 0.00000 0.00000 -1.03902 0.00000 0.00000 0.00000 2.07804 0.00000 0.00000 2.07804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65129 *10**21 V / m**2 V20 TOT/SRF= 2.29609 0.00759 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32565 0.00000 0.00000 -1.32565 0.00000 0.00000 0.00000 -1.32565 0.00000 0.00000 -1.32565 0.00000 0.00000 0.00000 2.65129 0.00000 0.00000 2.65129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37870E+00 :EFG003: EFG = -0.82920 *10**21 V / m**2 V20 TOT/SRF= -0.71811 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41460 0.00000 0.00000 0.41460 0.00000 0.00000 0.00000 0.41460 0.00000 0.00000 0.41460 0.00000 0.00000 0.00000 -0.82920 0.00000 0.00000 -0.82920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.948 0.000 0.000 -345.948 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162931E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162931E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942195E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942195E-02 :DEN : DENSITY INTEGRALS = -6541.719189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08508 -0.08508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74725 -0.08508 -0.66217 v5,v5c,v5x -0.74725 -0.08508 -0.66217 :VZERY:v0,v0c,v0x -1.76205 -0.99553 -0.76652 v5,v5c,v5x -1.76205 -0.99553 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247932 -3.4247932 -3.4187393 -3.4183005 -3.4183005 :EIG00006: -3.4173021 -2.4783487 -2.0548115 -2.0548115 -2.0546913 :EIG00011: -2.0546913 -2.0546353 -2.0537696 -2.0533523 -2.0533150 :EIG00016: -2.0525081 -2.0522483 -1.0826595 -1.0826595 -1.0814116 :EIG00021: -0.3961647 -0.2535062 0.0991165 0.2385566 0.2510794 :EIG00026: 0.2510794 0.3010789 0.3413799 0.3413799 0.4098189 :EIG00031: 0.4167572 0.4632679 0.4818907 0.4818907 0.5107267 :EIG00036: 0.6162315 0.6657851 0.6657851 0.7163154 0.7708153 :EIG00041: 0.8423274 0.8549059 0.8590257 0.8877020 0.8877020 :EIG00046: 0.9090766 1.1132536 1.1965355 1.1965355 1.2130209 :EIG00051: 1.2539388 1.2539388 1.4579261 1.4732218 1.4738566 :EIG00056: 1.4738566 1.4877206 1.5587908 1.6444261 1.6868343 :EIG00061: 1.8240344 1.8338873 1.8985600 1.8985600 1.9211025 :EIG00066: 1.9211025 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251079 0.282496 2.00000000 :BAN00027: 27 0.263312 0.309688 2.00000000 :BAN00028: 28 0.294398 0.341483 2.00000000 :BAN00029: 29 0.314389 0.374529 2.00000000 :BAN00030: 30 0.349408 0.414372 2.00000000 :BAN00031: 31 0.353694 0.463393 2.00000000 :BAN00032: 32 0.396426 0.470965 2.00000000 :BAN00033: 33 0.403161 0.485225 1.96434595 :BAN00034: 34 0.427798 0.515648 1.74971319 :BAN00035: 35 0.441918 0.567912 0.27587949 :BAN00036: 36 0.465540 0.631755 0.01006137 :BAN00037: 37 0.529314 0.673345 0.00000000 :BAN00038: 38 0.534247 0.737391 0.00000000 :BAN00039: 39 0.675777 0.800598 0.00000000 :BAN00040: 40 0.727947 0.839288 0.00000000 :BAN00041: 41 0.789163 0.889383 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97407 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2205 0.0310 2.1343 4.3331 0.0000 1.2497 1.2943 1.1685 2.5080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1421 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.901275 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5007 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.644464 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280591 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2864 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773705 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717482355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318196272 Ry :2S 001: 2S -59.244432683 Ry :2PP001: 2P* -50.946441247 Ry :2P 001: 2P -50.029035945 Ry :3S 001: 3S -5.913676469 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.221 0.000 0.000 262.221 :1S 002: 1S -860.156918654 Ry :2S 002: 2S -108.289613603 Ry :2PP002: 2P* -96.646122587 Ry :2P 002: 2P -93.958844246 Ry :3S 002: 3S -13.047687341 Ry :3PP002: 3P* -9.136696748 Ry :3P 002: 3P -8.767684324 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255991703 Ry :2S 003: 2S -29.454477828 Ry :2PP003: 2P* -23.783717127 Ry :2P 003: 2P -23.512647906 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007799 0.000000 14883.073067 14889.080866 :RTO002: 2 39.351293 0.000000 34991.529129 35030.880422 :RTO003: 3 61.083685 0.000000 6037.130066 6098.213751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906263 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2805911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0806949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006436 :DIS : CHARGE DISTANCE ( 0.0012789 for atom 1 spin 1) 0.0007889 :BIG check (qbig,qrms,qtot) 0.426D-03 0.629D-03 0.789D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0001762 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003998 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.9881 Expected 0.0518 Next 0.0410 All 0.9873 :INFO : Bounds 0.425D-01 0.200D+00 0.244D+01 0.425D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 0.988 PRED 0.052 NEXT 0.041 :INFO : DMIXM and Projections 0.425D-01 0.410D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.147D-03 ANGLE= 106.3 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.790D-03 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0806955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902192 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.727 0.000 0.000 -83.727 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.727 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.727000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45121E+00 :EFG001: EFG = 2.07657 *10**21 V / m**2 V20 TOT/SRF= 1.79836 -0.02430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03829 0.00000 0.00000 -1.03829 0.00000 0.00000 0.00000 -1.03829 0.00000 0.00000 -1.03829 0.00000 0.00000 0.00000 2.07657 0.00000 0.00000 2.07657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65160 *10**21 V / m**2 V20 TOT/SRF= 2.29636 0.00760 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32580 0.00000 0.00000 -1.32580 0.00000 0.00000 0.00000 -1.32580 0.00000 0.00000 -1.32580 0.00000 0.00000 0.00000 2.65160 0.00000 0.00000 2.65160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37869E+00 :EFG003: EFG = -0.82895 *10**21 V / m**2 V20 TOT/SRF= -0.71789 -0.04078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41448 0.00000 0.00000 0.41448 0.00000 0.00000 0.00000 0.41448 0.00000 0.00000 0.41448 0.00000 0.00000 0.00000 -0.82895 0.00000 0.00000 -0.82895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.948 0.000 0.000 -345.948 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340752E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942250E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942250E-02 :DEN : DENSITY INTEGRALS = -6541.719135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08510 -0.08510 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74726 -0.08510 -0.66217 v5,v5c,v5x -0.74726 -0.08510 -0.66217 :VZERY:v0,v0c,v0x -1.76205 -0.99554 -0.76652 v5,v5c,v5x -1.76205 -0.99554 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247875 -3.4247875 -3.4187387 -3.4182948 -3.4182948 :EIG00006: -3.4173016 -2.4783616 -2.0548116 -2.0548116 -2.0546914 :EIG00011: -2.0546914 -2.0546356 -2.0537699 -2.0533518 -2.0533145 :EIG00016: -2.0525075 -2.0522477 -1.0826728 -1.0826728 -1.0814221 :EIG00021: -0.3961635 -0.2535057 0.0991161 0.2385624 0.2510825 :EIG00026: 0.2510825 0.3010873 0.3413829 0.3413829 0.4098195 :EIG00031: 0.4167594 0.4632752 0.4818940 0.4818940 0.5107337 :EIG00036: 0.6162231 0.6657834 0.6657834 0.7163152 0.7708150 :EIG00041: 0.8423153 0.8549096 0.8590178 0.8876950 0.8876950 :EIG00046: 0.9090795 1.1132502 1.1965375 1.1965375 1.2130191 :EIG00051: 1.2539383 1.2539383 1.4579246 1.4732227 1.4738563 :EIG00056: 1.4738563 1.4877216 1.5587924 1.6444259 1.6868256 :EIG00061: 1.8240364 1.8338893 1.8985584 1.8985584 1.9211017 :EIG00066: 1.9211017 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251083 0.282496 2.00000000 :BAN00027: 27 0.263317 0.309696 2.00000000 :BAN00028: 28 0.294401 0.341489 2.00000000 :BAN00029: 29 0.314395 0.374536 2.00000000 :BAN00030: 30 0.349414 0.414374 2.00000000 :BAN00031: 31 0.353700 0.463400 2.00000000 :BAN00032: 32 0.396429 0.470965 2.00000000 :BAN00033: 33 0.403166 0.485228 1.96433655 :BAN00034: 34 0.427800 0.515648 1.74971547 :BAN00035: 35 0.441922 0.567914 0.27588159 :BAN00036: 36 0.465541 0.631747 0.01006639 :BAN00037: 37 0.529318 0.673343 0.00000000 :BAN00038: 38 0.534250 0.737391 0.00000000 :BAN00039: 39 0.675776 0.800597 0.00000000 :BAN00040: 40 0.727940 0.839284 0.00000000 :BAN00041: 41 0.789159 0.889377 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97408 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2204 0.0310 2.1343 4.3331 0.0000 1.2497 1.2943 1.1685 2.5080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1421 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.899817 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691672 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5007 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.643994 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280619 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2864 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773733 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717442506 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318201253 Ry :2S 001: 2S -59.244438027 Ry :2PP001: 2P* -50.946446731 Ry :2P 001: 2P -50.029041415 Ry :3S 001: 3S -5.913672989 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.258 0.000 0.000 262.258 :1S 002: 1S -860.156908709 Ry :2S 002: 2S -108.289606291 Ry :2PP002: 2P* -96.646114738 Ry :2P 002: 2P -93.958836467 Ry :3S 002: 3S -13.047687104 Ry :3PP002: 3P* -9.136696512 Ry :3P 002: 3P -8.767684195 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256007586 Ry :2S 003: 2S -29.454493193 Ry :2PP003: 2P* -23.783732561 Ry :2P 003: 2P -23.512663336 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007732 0.000000 14883.073155 14889.080887 :RTO002: 2 39.351356 0.000000 34991.528881 35030.880237 :RTO003: 3 61.083797 0.000000 6037.130063 6098.213860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787953 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1276939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0806955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902192 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003889 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006692 :DIS : CHARGE DISTANCE ( 0.0013220 for atom 1 spin 1) 0.0008182 :BIG check (qbig,qrms,qtot) 0.441D-03 0.652D-03 0.818D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01680 DISTAN 0.0001803 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004078 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 1.0216 Expected 0.0410 Next 0.0407 All 1.0200 :INFO : Bounds 0.417D-01 0.200D+00 0.245D+01 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 4.065 RED 1.022 PRED 0.041 NEXT 0.041 :INFO : DMIXM and Projections 0.417D-01 0.407D-01 :DIRP : |BROYD|= 0.980D-04 |PRATT|= 0.149D-03 ANGLE= 104.6 DEGREES :DIRB : |BROYD|= 0.304D-03 |PRATT|= 0.790D-03 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.690 0.000 0.000 -83.690 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.690 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.690000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE338:338. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 2.07703 *10**21 V / m**2 V20 TOT/SRF= 1.79876 -0.02430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03852 0.00000 0.00000 -1.03852 0.00000 0.00000 0.00000 -1.03852 0.00000 0.00000 -1.03852 0.00000 0.00000 0.00000 2.07703 0.00000 0.00000 2.07703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.65217 *10**21 V / m**2 V20 TOT/SRF= 2.29685 0.00761 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32608 0.00000 0.00000 -1.32608 0.00000 0.00000 0.00000 -1.32608 0.00000 0.00000 -1.32608 0.00000 0.00000 0.00000 2.65217 0.00000 0.00000 2.65217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37868E+00 :EFG003: EFG = -0.82882 *10**21 V / m**2 V20 TOT/SRF= -0.71778 -0.04080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41441 0.00000 0.00000 0.41441 0.00000 0.00000 0.00000 0.41441 0.00000 0.00000 0.41441 0.00000 0.00000 0.00000 -0.82882 0.00000 0.00000 -0.82882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.836 0.000 0.000 -345.836 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341154E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942627E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942627E-02 :DEN : DENSITY INTEGRALS = -6541.719241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08511 -0.08511 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74728 -0.08511 -0.66216 v5,v5c,v5x -0.74728 -0.08511 -0.66216 :VZERY:v0,v0c,v0x -1.76206 -0.99554 -0.76652 v5,v5c,v5x -1.76206 -0.99554 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247803 -3.4247803 -3.4187384 -3.4182876 -3.4182876 :EIG00006: -3.4173012 -2.4783779 -2.0548085 -2.0548085 -2.0546883 :EIG00011: -2.0546883 -2.0546327 -2.0537670 -2.0533480 -2.0533107 :EIG00016: -2.0525037 -2.0522439 -1.0826897 -1.0826897 -1.0814353 :EIG00021: -0.3961604 -0.2535026 0.0991159 0.2385692 0.2510873 :EIG00026: 0.2510873 0.3010967 0.3413878 0.3413878 0.4098209 :EIG00031: 0.4167627 0.4632841 0.4818983 0.4818983 0.5107422 :EIG00036: 0.6162140 0.6657830 0.6657830 0.7163157 0.7708162 :EIG00041: 0.8423006 0.8549147 0.8590083 0.8876862 0.8876862 :EIG00046: 0.9090834 1.1132472 1.1965403 1.1965403 1.2130177 :EIG00051: 1.2539385 1.2539385 1.4579237 1.4732256 1.4738566 :EIG00056: 1.4738566 1.4877229 1.5587955 1.6444267 1.6868163 :EIG00061: 1.8240394 1.8338910 1.8985565 1.8985565 1.9211016 :EIG00066: 1.9211016 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251087 0.282498 2.00000000 :BAN00027: 27 0.263324 0.309705 2.00000000 :BAN00028: 28 0.294404 0.341496 2.00000000 :BAN00029: 29 0.314403 0.374544 2.00000000 :BAN00030: 30 0.349421 0.414378 2.00000000 :BAN00031: 31 0.353706 0.463409 2.00000000 :BAN00032: 32 0.396434 0.470965 2.00000000 :BAN00033: 33 0.403171 0.485232 1.96432747 :BAN00034: 34 0.427803 0.515649 1.74971763 :BAN00035: 35 0.441927 0.567916 0.27588342 :BAN00036: 36 0.465543 0.631738 0.01007148 :BAN00037: 37 0.529322 0.673343 0.00000000 :BAN00038: 38 0.534255 0.737393 0.00000000 :BAN00039: 39 0.675777 0.800595 0.00000000 :BAN00040: 40 0.727931 0.839280 0.00000000 :BAN00041: 41 0.789155 0.889368 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97408 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2204 0.0310 2.1343 4.3331 0.0000 1.2497 1.2943 1.1685 2.5080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2526 6.1421 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.897807 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5007 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.643446 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280653 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4713 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2865 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773778 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717316482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318205714 Ry :2S 001: 2S -59.244442675 Ry :2PP001: 2P* -50.946451544 Ry :2P 001: 2P -50.029046210 Ry :3S 001: 3S -5.913668544 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.212 0.000 0.000 262.212 :1S 002: 1S -860.156897991 Ry :2S 002: 2S -108.289597331 Ry :2PP002: 2P* -96.646105400 Ry :2P 002: 2P -93.958827179 Ry :3S 002: 3S -13.047683670 Ry :3PP002: 3P* -9.136693087 Ry :3P 002: 3P -8.767680860 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256024361 Ry :2S 003: 2S -29.454511121 Ry :2PP003: 2P* -23.783750373 Ry :2P 003: 2P -23.512681153 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007668 0.000000 14883.073135 14889.080803 :RTO002: 2 39.351367 0.000000 34991.528725 35030.880092 :RTO003: 3 61.083934 0.000000 6037.130032 6098.213966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0788461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1276433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796790 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003997 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007058 :DIS : CHARGE DISTANCE ( 0.0013650 for atom 1 spin 1) 0.0008471 :BIG check (qbig,qrms,qtot) 0.455D-03 0.674D-03 0.847D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01684 DISTAN 0.0001839 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004173 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0217 Expected 0.0407 Next 0.0278 All 1.0233 :INFO : Bounds 0.408D-01 0.200D+00 0.360D+01 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 4.072 RED 1.022 PRED 0.041 NEXT 0.028 :INFO : DMIXM and Projections 0.408D-01 0.278D-01 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.149D-03 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.481D-03 |PRATT|= 0.790D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0806937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295897 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992460 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.624 0.000 0.000 -83.624 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.624 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.624000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE339:339. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45121E+00 :EFG001: EFG = 2.07181 *10**21 V / m**2 V20 TOT/SRF= 1.79424 -0.02427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03590 0.00000 0.00000 -1.03590 0.00000 0.00000 0.00000 -1.03590 0.00000 0.00000 -1.03590 0.00000 0.00000 0.00000 2.07181 0.00000 0.00000 2.07181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65134 *10**21 V / m**2 V20 TOT/SRF= 2.29613 0.00760 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32567 0.00000 0.00000 -1.32567 0.00000 0.00000 0.00000 -1.32567 0.00000 0.00000 -1.32567 0.00000 0.00000 0.00000 2.65134 0.00000 0.00000 2.65134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37870E+00 :EFG003: EFG = -0.82858 *10**21 V / m**2 V20 TOT/SRF= -0.71757 -0.04077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41429 0.00000 0.00000 0.41429 0.00000 0.00000 0.00000 0.41429 0.00000 0.00000 0.41429 0.00000 0.00000 0.00000 -0.82858 0.00000 0.00000 -0.82858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.282 0.000 0.000 -346.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941557E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941557E-02 :DEN : DENSITY INTEGRALS = -6541.718715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08509 -0.08509 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74726 -0.08509 -0.66217 v5,v5c,v5x -0.74726 -0.08509 -0.66217 :VZERY:v0,v0c,v0x -1.76205 -0.99554 -0.76651 v5,v5c,v5x -1.76205 -0.99554 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247931 -3.4247931 -3.4187400 -3.4183004 -3.4183004 :EIG00006: -3.4173028 -2.4783567 -2.0548180 -2.0548180 -2.0546978 :EIG00011: -2.0546978 -2.0546423 -2.0537766 -2.0533582 -2.0533209 :EIG00016: -2.0525136 -2.0522539 -1.0826679 -1.0826679 -1.0814177 :EIG00021: -0.3961684 -0.2535119 0.0991147 0.2385593 0.2510786 :EIG00026: 0.2510786 0.3010837 0.3413785 0.3413785 0.4098170 :EIG00031: 0.4167564 0.4632698 0.4818913 0.4818913 0.5107288 :EIG00036: 0.6162237 0.6657796 0.6657796 0.7163135 0.7708102 :EIG00041: 0.8423188 0.8549068 0.8590200 0.8876976 0.8876976 :EIG00046: 0.9090774 1.1132493 1.1965355 1.1965355 1.2130170 :EIG00051: 1.2539359 1.2539359 1.4579220 1.4732190 1.4738548 :EIG00056: 1.4738548 1.4877207 1.5587889 1.6444240 1.6868257 :EIG00061: 1.8240356 1.8338903 1.8985581 1.8985581 1.9211004 :EIG00066: 1.9211004 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251079 0.282492 2.00000000 :BAN00027: 27 0.263314 0.309692 2.00000000 :BAN00028: 28 0.294396 0.341487 2.00000000 :BAN00029: 29 0.314391 0.374532 2.00000000 :BAN00030: 30 0.349411 0.414371 2.00000000 :BAN00031: 31 0.353698 0.463395 2.00000000 :BAN00032: 32 0.396426 0.470963 2.00000000 :BAN00033: 33 0.403163 0.485225 1.96433549 :BAN00034: 34 0.427797 0.515644 1.74971387 :BAN00035: 35 0.441919 0.567910 0.27588203 :BAN00036: 36 0.465537 0.631748 0.01006651 :BAN00037: 37 0.529315 0.673340 0.00000000 :BAN00038: 38 0.534247 0.737387 0.00000000 :BAN00039: 39 0.675773 0.800596 0.00000000 :BAN00040: 40 0.727940 0.839283 0.00000000 :BAN00041: 41 0.789158 0.889378 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97407 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2204 0.0310 2.1343 4.3331 0.0000 1.2497 1.2943 1.1685 2.5080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1421 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.901150 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5007 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.644027 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280605 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2864 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773703 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717686993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318207123 Ry :2S 001: 2S -59.244445147 Ry :2PP001: 2P* -50.946453772 Ry :2P 001: 2P -50.029048461 Ry :3S 001: 3S -5.913677306 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.503 0.000 0.000 262.503 :1S 002: 1S -860.156902717 Ry :2S 002: 2S -108.289603974 Ry :2PP002: 2P* -96.646111703 Ry :2P 002: 2P -93.958833527 Ry :3S 002: 3S -13.047693471 Ry :3PP002: 3P* -9.136702871 Ry :3P 002: 3P -8.767690680 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256008907 Ry :2S 003: 2S -29.454491168 Ry :2PP003: 2P* -23.783730912 Ry :2P 003: 2P -23.512661664 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007712 0.000000 14883.073380 14889.081093 :RTO002: 2 39.351499 0.000000 34991.528518 35030.880017 :RTO003: 3 61.083767 0.000000 6037.130111 6098.213879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0806937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295897 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006485 :DIS : CHARGE DISTANCE ( 0.0013213 for atom 1 spin 1) 0.0008222 :BIG check (qbig,qrms,qtot) 0.440D-03 0.652D-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 10.01674 DISTAN 0.0001822 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004033 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9785 Expected 0.0278 Next 0.0242 All 0.9673 :INFO : Bounds 0.421D-01 0.200D+00 0.414D+01 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 4.063 RED 0.979 PRED 0.028 NEXT 0.024 :INFO : DMIXM and Projections 0.421D-01 0.242D-01 :DIRP : |BROYD|= 0.901D-04 |PRATT|= 0.152D-03 ANGLE= 60.7 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.790D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.779 0.000 0.000 -83.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45120E+00 :EFG001: EFG = 2.06978 *10**21 V / m**2 V20 TOT/SRF= 1.79248 -0.02429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.03489 0.00000 0.00000 -1.03489 0.00000 0.00000 0.00000 -1.03489 0.00000 0.00000 -1.03489 0.00000 0.00000 0.00000 2.06978 0.00000 0.00000 2.06978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65115 *10**21 V / m**2 V20 TOT/SRF= 2.29597 0.00760 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32558 0.00000 0.00000 -1.32558 0.00000 0.00000 0.00000 -1.32558 0.00000 0.00000 -1.32558 0.00000 0.00000 0.00000 2.65115 0.00000 0.00000 2.65115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37871E+00 :EFG003: EFG = -0.82860 *10**21 V / m**2 V20 TOT/SRF= -0.71759 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41430 0.00000 0.00000 0.41430 0.00000 0.00000 0.00000 0.41430 0.00000 0.00000 0.41430 0.00000 0.00000 0.00000 -0.82860 0.00000 0.00000 -0.82860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.476 0.000 0.000 -346.476 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941324E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941324E-02 :DEN : DENSITY INTEGRALS = -6541.718647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08508 -0.08508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74725 -0.08508 -0.66217 v5,v5c,v5x -0.74725 -0.08508 -0.66217 :VZERY:v0,v0c,v0x -1.76205 -0.99554 -0.76651 v5,v5c,v5x -1.76205 -0.99554 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248044 -3.4248044 -3.4187378 -3.4183117 -3.4183117 :EIG00006: -3.4173006 -2.4783466 -2.0548193 -2.0548193 -2.0546991 :EIG00011: -2.0546991 -2.0546434 -2.0537777 -2.0533595 -2.0533222 :EIG00016: -2.0525150 -2.0522552 -1.0826572 -1.0826572 -1.0814090 :EIG00021: -0.3961714 -0.2535149 0.0991138 0.2385503 0.2510749 :EIG00026: 0.2510749 0.3010710 0.3413745 0.3413745 0.4098174 :EIG00031: 0.4167557 0.4632564 0.4818877 0.4818877 0.5107160 :EIG00036: 0.6162321 0.6657803 0.6657803 0.7163138 0.7708075 :EIG00041: 0.8423293 0.8549016 0.8590270 0.8877035 0.8877035 :EIG00046: 0.9090758 1.1132533 1.1965326 1.1965326 1.2130179 :EIG00051: 1.2539353 1.2539353 1.4579218 1.4732186 1.4738558 :EIG00056: 1.4738558 1.4877196 1.5587860 1.6444246 1.6868336 :EIG00061: 1.8240354 1.8338888 1.8985589 1.8985589 1.9211011 :EIG00066: 1.9211011 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251075 0.282489 2.00000000 :BAN00027: 27 0.263307 0.309680 2.00000000 :BAN00028: 28 0.294392 0.341479 2.00000000 :BAN00029: 29 0.314382 0.374523 2.00000000 :BAN00030: 30 0.349403 0.414371 2.00000000 :BAN00031: 31 0.353692 0.463381 2.00000000 :BAN00032: 32 0.396420 0.470962 2.00000000 :BAN00033: 33 0.403156 0.485221 1.96434539 :BAN00034: 34 0.427794 0.515644 1.74970407 :BAN00035: 35 0.441914 0.567907 0.27588550 :BAN00036: 36 0.465534 0.631756 0.01006504 :BAN00037: 37 0.529309 0.673340 0.00000000 :BAN00038: 38 0.534241 0.737383 0.00000000 :BAN00039: 39 0.675771 0.800598 0.00000000 :BAN00040: 40 0.727947 0.839286 0.00000000 :BAN00041: 41 0.789162 0.889384 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97407 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2205 0.0310 2.1343 4.3331 0.0000 1.2497 1.2944 1.1685 2.5080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1422 0.3936 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.905262 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4413 9.9530 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2792 1.5007 0.2534 0.0645 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.644424 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280575 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2649 0.2864 0.3351 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.773671 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717846355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318204241 Ry :2S 001: 2S -59.244445105 Ry :2PP001: 2P* -50.946453272 Ry :2P 001: 2P -50.029048003 Ry :3S 001: 3S -5.913683910 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.600 0.000 0.000 262.600 :1S 002: 1S -860.156900818 Ry :2S 002: 2S -108.289602686 Ry :2PP002: 2P* -96.646110271 Ry :2P 002: 2P -93.958832114 Ry :3S 002: 3S -13.047694629 Ry :3PP002: 3P* -9.136704049 Ry :3P 002: 3P -8.767691903 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256002726 Ry :2S 003: 2S -29.454482919 Ry :2PP003: 2P* -23.783722896 Ry :2P 003: 2P -23.512653633 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007759 0.000000 14883.073271 14889.081031 :RTO002: 2 39.351520 0.000000 34991.528501 35030.880021 :RTO003: 3 61.083694 0.000000 6037.130138 6098.213833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906440 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2805746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006218 :DIS : CHARGE DISTANCE ( 0.0012744 for atom 1 spin 1) 0.0007977 :BIG check (qbig,qrms,qtot) 0.425D-03 0.630D-03 0.798D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01672 DISTAN 0.0001773 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003891 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9690 Expected 0.0242 Next 0.1958 All 0.9651 :INFO : Bounds 0.437D-01 0.200D+00 0.511D+00 0.437D-01 :DIRM : MEMORY 8/8 RESCALE 4.510 RED 0.969 PRED 0.024 NEXT 0.196 :INFO : DMIXM and Projections 0.437D-01 0.196D+00 :DIRP : |BROYD|= 0.231D-02 |PRATT|= 0.170D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.870D-02 |PRATT|= 0.794D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.876 0.000 0.000 -83.876 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.876 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.876000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45099E+00 :EFG001: EFG = 1.99464 *10**21 V / m**2 V20 TOT/SRF= 1.72741 -0.02476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99732 0.00000 0.00000 -0.99732 0.00000 0.00000 0.00000 -0.99732 0.00000 0.00000 -0.99732 0.00000 0.00000 0.00000 1.99464 0.00000 0.00000 1.99464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64510 *10**21 V / m**2 V20 TOT/SRF= 2.29072 0.00755 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32255 0.00000 0.00000 -1.32255 0.00000 0.00000 0.00000 -1.32255 0.00000 0.00000 -1.32255 0.00000 0.00000 0.00000 2.64510 0.00000 0.00000 2.64510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.82677 *10**21 V / m**2 V20 TOT/SRF= -0.71600 -0.04042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41338 0.00000 0.00000 0.41338 0.00000 0.00000 0.00000 0.41338 0.00000 0.00000 0.41338 0.00000 0.00000 0.00000 -0.82677 0.00000 0.00000 -0.82677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.486 0.000 0.000 -349.486 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936184E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936184E-02 :DEN : DENSITY INTEGRALS = -6541.718659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08475 -0.08475 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74699 -0.08475 -0.66225 v5,v5c,v5x -0.74699 -0.08475 -0.66225 :VZERY:v0,v0c,v0x -1.76206 -0.99552 -0.76654 v5,v5c,v5x -1.76206 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251071 -3.4251071 -3.4186512 -3.4186144 -3.4186144 :EIG00006: -3.4172137 -2.4780717 -2.0548136 -2.0548136 -2.0546935 :EIG00011: -2.0546935 -2.0546352 -2.0537698 -2.0533589 -2.0533215 :EIG00016: -2.0525152 -2.0522555 -1.0823689 -1.0823689 -1.0811764 :EIG00021: -0.3962178 -0.2535571 0.0991136 0.2383263 0.2509960 :EIG00026: 0.2509960 0.3007360 0.3412907 0.3412907 0.4098409 :EIG00031: 0.4167496 0.4629011 0.4818061 0.4818061 0.5103717 :EIG00036: 0.6164495 0.6658132 0.6658132 0.7163375 0.7707613 :EIG00041: 0.8426045 0.8547772 0.8592142 0.8878619 0.8878619 :EIG00046: 0.9090475 1.1133635 1.1964731 1.1964731 1.2130558 :EIG00051: 1.2539367 1.2539367 1.4579443 1.4732147 1.4738861 :EIG00056: 1.4738861 1.4877020 1.5587205 1.6444406 1.6870417 :EIG00061: 1.8240411 1.8338673 1.8985914 1.8985914 1.9211316 :EIG00066: 1.9211316 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250996 0.282435 2.00000000 :BAN00027: 27 0.263117 0.309364 2.00000000 :BAN00028: 28 0.294303 0.341291 2.00000000 :BAN00029: 29 0.314158 0.374271 2.00000000 :BAN00030: 30 0.349205 0.414361 2.00000000 :BAN00031: 31 0.353559 0.463025 2.00000000 :BAN00032: 32 0.396279 0.470945 2.00000000 :BAN00033: 33 0.402999 0.485136 1.96460489 :BAN00034: 34 0.427736 0.515651 1.74940565 :BAN00035: 35 0.441809 0.567843 0.27600441 :BAN00036: 36 0.465473 0.631962 0.00998505 :BAN00037: 37 0.529155 0.673374 0.00000000 :BAN00038: 38 0.534080 0.737310 0.00000000 :BAN00039: 39 0.675750 0.800648 0.00000000 :BAN00040: 40 0.728127 0.839356 0.00000000 :BAN00041: 41 0.789272 0.889538 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2491 1.2962 1.1693 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1435 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.024076 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691340 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2790 1.5004 0.2533 0.0645 0.3722 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.656863 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2648 0.2858 0.3350 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.772633 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.720710286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9249818488 = 26.2665147936 sum_i Sigma_oo(i)*n(i)/2= 82.500692222 *n/2= 82.504579123 :EORB -0.673188441676 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318131755 Ry :2S 001: 2S -59.244434916 Ry :2PP001: 2P* -50.946432356 Ry :2P 001: 2P -50.029028085 Ry :3S 001: 3S -5.913850883 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.860 0.000 0.000 263.860 :1S 002: 1S -860.156895923 Ry :2S 002: 2S -108.289595875 Ry :2PP002: 2P* -96.646103771 Ry :2P 002: 2P -93.958825574 Ry :3S 002: 3S -13.047689117 Ry :3PP002: 3P* -9.136698869 Ry :3P 002: 3P -8.767686881 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255795429 Ry :2S 003: 2S -29.454231514 Ry :2PP003: 2P* -23.783476260 Ry :2P 003: 2P -23.512406703 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009037 0.000000 14883.069837 14889.078874 :RTO002: 2 39.350932 0.000000 34991.530228 35030.881160 :RTO003: 3 61.081603 0.000000 6037.130646 6098.212249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903082 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001707 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000766 :DIS : CHARGE DISTANCE ( 0.0001707 for atom 2 spin 1) 0.0001238 :BIG check (qbig,qrms,qtot) 0.569D-04 0.919D-04 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01683 DISTAN 0.0000810 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000629 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.3427 Expected 0.1958 Next 0.9972 All 0.1824 :INFO : Bounds 0.873D-01 0.200D+00 0.100D+00 0.873D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 0.343 PRED 0.196 NEXT 0.997 :INFO : DMIXM and Projections 0.873D-01 0.997D+00 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.143D-03 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.288D-03 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292996 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.626 0.000 0.000 -85.626 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.626 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.626000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45099E+00 :EFG001: EFG = 1.99279 *10**21 V / m**2 V20 TOT/SRF= 1.72581 -0.02479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99640 0.00000 0.00000 -0.99640 0.00000 0.00000 0.00000 -0.99640 0.00000 0.00000 -0.99640 0.00000 0.00000 0.00000 1.99279 0.00000 0.00000 1.99279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64571 *10**21 V / m**2 V20 TOT/SRF= 2.29125 0.00757 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32286 0.00000 0.00000 -1.32286 0.00000 0.00000 0.00000 -1.32286 0.00000 0.00000 -1.32286 0.00000 0.00000 0.00000 2.64571 0.00000 0.00000 2.64571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.82600 *10**21 V / m**2 V20 TOT/SRF= -0.71534 -0.04042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41300 0.00000 0.00000 0.41300 0.00000 0.00000 0.00000 0.41300 0.00000 0.00000 0.41300 0.00000 0.00000 0.00000 -0.82600 0.00000 0.00000 -0.82600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.523 0.000 0.000 -349.523 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331090E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935845E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935845E-02 :DEN : DENSITY INTEGRALS = -6541.719013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08475 -0.08475 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74699 -0.08475 -0.66225 v5,v5c,v5x -0.74699 -0.08475 -0.66225 :VZERY:v0,v0c,v0x -1.76206 -0.99552 -0.76654 v5,v5c,v5x -1.76206 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251057 -3.4251057 -3.4186452 -3.4186130 -3.4186130 :EIG00006: -3.4172077 -2.4780741 -2.0548109 -2.0548109 -2.0546908 :EIG00011: -2.0546908 -2.0546327 -2.0537673 -2.0533552 -2.0533178 :EIG00016: -2.0525116 -2.0522519 -1.0823714 -1.0823714 -1.0811782 :EIG00021: -0.3962185 -0.2535571 0.0991112 0.2383243 0.2509977 :EIG00026: 0.2509977 0.3007348 0.3412916 0.3412916 0.4098444 :EIG00031: 0.4167544 0.4629008 0.4818076 0.4818076 0.5103717 :EIG00036: 0.6164487 0.6658150 0.6658150 0.7163369 0.7707602 :EIG00041: 0.8426023 0.8547771 0.8592125 0.8878599 0.8878599 :EIG00046: 0.9090487 1.1133646 1.1964718 1.1964718 1.2130544 :EIG00051: 1.2539350 1.2539350 1.4579423 1.4732151 1.4738857 :EIG00056: 1.4738857 1.4877006 1.5587204 1.6444406 1.6870403 :EIG00061: 1.8240421 1.8338659 1.8985889 1.8985889 1.9211315 :EIG00066: 1.9211315 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250998 0.282435 2.00000000 :BAN00027: 27 0.263115 0.309363 2.00000000 :BAN00028: 28 0.294303 0.341292 2.00000000 :BAN00029: 29 0.314158 0.374271 2.00000000 :BAN00030: 30 0.349205 0.414365 2.00000000 :BAN00031: 31 0.353559 0.463025 2.00000000 :BAN00032: 32 0.396280 0.470943 2.00000000 :BAN00033: 33 0.403001 0.485138 1.96460373 :BAN00034: 34 0.427739 0.515654 1.74939225 :BAN00035: 35 0.441812 0.567844 0.27600185 :BAN00036: 36 0.465472 0.631962 0.00999239 :BAN00037: 37 0.529157 0.673376 0.00000000 :BAN00038: 38 0.534081 0.737309 0.00000000 :BAN00039: 39 0.675749 0.800648 0.00000000 :BAN00040: 40 0.728125 0.839355 0.00000000 :BAN00041: 41 0.789272 0.889537 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56676 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2224 0.0310 2.1343 4.3331 0.0000 1.2484 1.2977 1.1672 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1440 0.3935 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.018168 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.683075 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279617 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2646 0.2856 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775382 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.720842538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318128711 Ry :2S 001: 2S -59.244431207 Ry :2PP001: 2P* -50.946428756 Ry :2P 001: 2P -50.029024475 Ry :3S 001: 3S -5.913847678 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.901 0.000 0.000 263.901 :1S 002: 1S -860.156890150 Ry :2S 002: 2S -108.289591220 Ry :2PP002: 2P* -96.646098942 Ry :2P 002: 2P -93.958820768 Ry :3S 002: 3S -13.047685919 Ry :3PP002: 3P* -9.136695675 Ry :3P 002: 3P -8.767683709 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255787903 Ry :2S 003: 2S -29.454229629 Ry :2PP003: 2P* -23.783473757 Ry :2P 003: 2P -23.512404239 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009912 0.000000 14883.069744 14889.079657 :RTO002: 2 39.350086 0.000000 34991.530016 35030.880102 :RTO003: 3 61.081162 0.000000 6037.130574 6098.211736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0762972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902647 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292996 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001978 :DIS : CHARGE DISTANCE ( 0.0004331 for atom 1 spin 1) 0.0002621 :BIG check (qbig,qrms,qtot) 0.144D-03 0.211D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01681 DISTAN 0.0001259 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001789 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 2.2909 Expected 0.9972 Next 0.3715 All 2.5954 :INFO : Bounds 0.437D-01 0.200D+00 0.269D+00 0.437D-01 :DIRM : MEMORY 8/8 RESCALE 4.058 RED 2.291 PRED 0.997 NEXT 0.372 :INFO : DMIXM and Projections 0.437D-01 0.372D+00 :DIRP : |BROYD|= 0.838D-04 |PRATT|= 0.109D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.387D-03 |PRATT|= 0.373D-03 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.622 0.000 0.000 -85.622 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.622 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.622000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45099E+00 :EFG001: EFG = 1.99560 *10**21 V / m**2 V20 TOT/SRF= 1.72824 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99780 0.00000 0.00000 -0.99780 0.00000 0.00000 0.00000 -0.99780 0.00000 0.00000 -0.99780 0.00000 0.00000 0.00000 1.99560 0.00000 0.00000 1.99560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64579 *10**21 V / m**2 V20 TOT/SRF= 2.29132 0.00757 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32290 0.00000 0.00000 -1.32290 0.00000 0.00000 0.00000 -1.32290 0.00000 0.00000 -1.32290 0.00000 0.00000 0.00000 2.64579 0.00000 0.00000 2.64579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.82639 *10**21 V / m**2 V20 TOT/SRF= -0.71567 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41319 0.00000 0.00000 0.41319 0.00000 0.00000 0.00000 0.41319 0.00000 0.00000 0.41319 0.00000 0.00000 0.00000 -0.82639 0.00000 0.00000 -0.82639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.295 0.000 0.000 -349.295 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936317E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936317E-02 :DEN : DENSITY INTEGRALS = -6541.719022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08476 -0.08476 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74700 -0.08476 -0.66224 v5,v5c,v5x -0.74700 -0.08476 -0.66224 :VZERY:v0,v0c,v0x -1.76206 -0.99552 -0.76654 v5,v5c,v5x -1.76206 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250965 -3.4250965 -3.4186476 -3.4186038 -3.4186038 :EIG00006: -3.4172101 -2.4780832 -2.0548097 -2.0548097 -2.0546897 :EIG00011: -2.0546897 -2.0546315 -2.0537660 -2.0533543 -2.0533169 :EIG00016: -2.0525107 -2.0522510 -1.0823810 -1.0823810 -1.0811860 :EIG00021: -0.3962149 -0.2535536 0.0991130 0.2383328 0.2510012 :EIG00026: 0.2510012 0.3007458 0.3412957 0.3412957 0.4098439 :EIG00031: 0.4167547 0.4629122 0.4818109 0.4818109 0.5103823 :EIG00036: 0.6164419 0.6658146 0.6658146 0.7163373 0.7707635 :EIG00041: 0.8425934 0.8547819 0.8592067 0.8878551 0.8878551 :EIG00046: 0.9090505 1.1133612 1.1964750 1.1964750 1.2130545 :EIG00051: 1.2539366 1.2539366 1.4579437 1.4732163 1.4738855 :EIG00056: 1.4738855 1.4877023 1.5587234 1.6444407 1.6870342 :EIG00061: 1.8240425 1.8338675 1.8985891 1.8985891 1.9211314 :EIG00066: 1.9211314 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251001 0.282437 2.00000000 :BAN00027: 27 0.263123 0.309373 2.00000000 :BAN00028: 28 0.294307 0.341296 2.00000000 :BAN00029: 29 0.314164 0.374279 2.00000000 :BAN00030: 30 0.349212 0.414366 2.00000000 :BAN00031: 31 0.353565 0.463036 2.00000000 :BAN00032: 32 0.396285 0.470945 2.00000000 :BAN00033: 33 0.403006 0.485141 1.96459807 :BAN00034: 34 0.427741 0.515654 1.74940940 :BAN00035: 35 0.441816 0.567847 0.27600564 :BAN00036: 36 0.465475 0.631955 0.00999345 :BAN00037: 37 0.529162 0.673375 0.00000000 :BAN00038: 38 0.534087 0.737313 0.00000000 :BAN00039: 39 0.675751 0.800647 0.00000000 :BAN00040: 40 0.728120 0.839353 0.00000000 :BAN00041: 41 0.789269 0.889532 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2224 0.0310 2.1343 4.3331 0.0000 1.2484 1.2977 1.1672 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1440 0.3935 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.014621 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691303 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.682865 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279643 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2647 0.2857 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.720703498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318130411 Ry :2S 001: 2S -59.244431147 Ry :2PP001: 2P* -50.946428980 Ry :2P 001: 2P -50.029024673 Ry :3S 001: 3S -5.913842601 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.765 0.000 0.000 263.765 :1S 002: 1S -860.156893521 Ry :2S 002: 2S -108.289593304 Ry :2PP002: 2P* -96.646101272 Ry :2P 002: 2P -93.958823065 Ry :3S 002: 3S -13.047684969 Ry :3PP002: 3P* -9.136694713 Ry :3P 002: 3P -8.767682697 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255798041 Ry :2S 003: 2S -29.454239271 Ry :2PP003: 2P* -23.783483451 Ry :2P 003: 2P -23.512413929 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009868 0.000000 14883.069815 14889.079683 :RTO002: 2 39.350072 0.000000 34991.530158 35030.880230 :RTO003: 3 61.081235 0.000000 6037.130578 6098.211812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0763490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001760 :DIS : CHARGE DISTANCE ( 0.0004077 for atom 1 spin 1) 0.0002492 :BIG check (qbig,qrms,qtot) 0.136D-03 0.199D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01684 DISTAN 0.0001243 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001707 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.9710 Expected 0.3715 Next 0.2968 All 0.9571 :INFO : Bounds 0.456D-01 0.200D+00 0.337D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.957 RED 0.971 PRED 0.372 NEXT 0.297 :INFO : DMIXM and Projections 0.456D-01 0.297D+00 :DIRP : |BROYD|= 0.604D-03 |PRATT|= 0.109D-03 ANGLE= 77.7 DEGREES :DIRB : |BROYD|= 0.213D-02 |PRATT|= 0.372D-03 ANGLE= 116.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.530 0.000 0.000 -85.530 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.530 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.530000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.98949 *10**21 V / m**2 V20 TOT/SRF= 1.72295 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99475 0.00000 0.00000 -0.99475 0.00000 0.00000 0.00000 -0.99475 0.00000 0.00000 -0.99475 0.00000 0.00000 0.00000 1.98949 0.00000 0.00000 1.98949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64635 *10**21 V / m**2 V20 TOT/SRF= 2.29180 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32317 0.00000 0.00000 -1.32317 0.00000 0.00000 0.00000 -1.32317 0.00000 0.00000 -1.32317 0.00000 0.00000 0.00000 2.64635 0.00000 0.00000 2.64635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.82322 *10**21 V / m**2 V20 TOT/SRF= -0.71293 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41161 0.00000 0.00000 0.41161 0.00000 0.00000 0.00000 0.41161 0.00000 0.00000 0.41161 0.00000 0.00000 0.00000 -0.82322 0.00000 0.00000 -0.82322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.484 0.000 0.000 -350.484 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330812E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933454E-02 :DEN : DENSITY INTEGRALS = -6541.719027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08473 -0.08473 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74698 -0.08473 -0.66225 v5,v5c,v5x -0.74698 -0.08473 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99550 -0.76654 v5,v5c,v5x -1.76204 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251137 -3.4251137 -3.4186483 -3.4186209 -3.4186209 :EIG00006: -3.4172107 -2.4780646 -2.0548163 -2.0548163 -2.0546962 :EIG00011: -2.0546962 -2.0546391 -2.0537736 -2.0533573 -2.0533199 :EIG00016: -2.0525137 -2.0522540 -1.0823616 -1.0823616 -1.0811698 :EIG00021: -0.3962342 -0.2535722 0.0990965 0.2383058 0.2509875 :EIG00026: 0.2509875 0.3007193 0.3412792 0.3412792 0.4098427 :EIG00031: 0.4167532 0.4628872 0.4817982 0.4817982 0.5103618 :EIG00036: 0.6164559 0.6658126 0.6658126 0.7163292 0.7707461 :EIG00041: 0.8426111 0.8547662 0.8592159 0.8878622 0.8878622 :EIG00046: 0.9090413 1.1133678 1.1964602 1.1964602 1.2130457 :EIG00051: 1.2539229 1.2539229 1.4579265 1.4732092 1.4738806 :EIG00056: 1.4738806 1.4876911 1.5587118 1.6444375 1.6870430 :EIG00061: 1.8240384 1.8338555 1.8985802 1.8985802 1.9211264 :EIG00066: 1.9211264 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282426 2.00000000 :BAN00027: 27 0.263098 0.309348 2.00000000 :BAN00028: 28 0.294293 0.341279 2.00000000 :BAN00029: 29 0.314145 0.374258 2.00000000 :BAN00030: 30 0.349190 0.414364 2.00000000 :BAN00031: 31 0.353545 0.463011 2.00000000 :BAN00032: 32 0.396270 0.470935 2.00000000 :BAN00033: 33 0.402991 0.485128 1.96461619 :BAN00034: 34 0.427732 0.515651 1.74938236 :BAN00035: 35 0.441803 0.567837 0.27599068 :BAN00036: 36 0.465460 0.631968 0.01001078 :BAN00037: 37 0.529150 0.673374 0.00000000 :BAN00038: 38 0.534074 0.737295 0.00000000 :BAN00039: 39 0.675739 0.800645 0.00000000 :BAN00040: 40 0.728128 0.839353 0.00000000 :BAN00041: 41 0.789271 0.889539 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2224 0.0310 2.1343 4.3332 0.0000 1.2484 1.2978 1.1672 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1440 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.019553 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.682102 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279580 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2646 0.2856 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775134 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721253433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318134350 Ry :2S 001: 2S -59.244436073 Ry :2PP001: 2P* -50.946433853 Ry :2P 001: 2P -50.029029554 Ry :3S 001: 3S -5.913853191 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.578 0.000 0.000 264.578 :1S 002: 1S -860.156866836 Ry :2S 002: 2S -108.289576439 Ry :2PP002: 2P* -96.646082575 Ry :2P 002: 2P -93.958804612 Ry :3S 002: 3S -13.047689540 Ry :3PP002: 3P* -9.136699323 Ry :3P 002: 3P -8.767687636 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255748968 Ry :2S 003: 2S -29.454208076 Ry :2PP003: 2P* -23.783450334 Ry :2P 003: 2P -23.512380932 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010005 0.000000 14883.069805 14889.079810 :RTO002: 2 39.350201 0.000000 34991.528683 35030.878884 :RTO003: 3 61.081053 0.000000 6037.130383 6098.211437 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0762565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001217 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002219 :DIS : CHARGE DISTANCE ( 0.0004031 for atom 1 spin 1) 0.0002543 :BIG check (qbig,qrms,qtot) 0.134D-03 0.201D-03 0.254D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01652 DISTAN 0.0001241 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002018 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 1.0939 Expected 0.2968 Next 0.2218 All 1.1676 :INFO : Bounds 0.391D-01 0.200D+00 0.451D+00 0.391D-01 :DIRM : MEMORY 8/8 RESCALE 3.894 RED 1.094 PRED 0.297 NEXT 0.222 :INFO : DMIXM and Projections 0.391D-01 0.222D+00 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.920D-04 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.822D-03 |PRATT|= 0.371D-03 ANGLE= 133.8 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901945 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.906 0.000 0.000 -85.906 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.906 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.906000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.99131 *10**21 V / m**2 V20 TOT/SRF= 1.72452 -0.02494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99565 0.00000 0.00000 -0.99565 0.00000 0.00000 0.00000 -0.99565 0.00000 0.00000 -0.99565 0.00000 0.00000 0.00000 1.99131 0.00000 0.00000 1.99131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64601 *10**21 V / m**2 V20 TOT/SRF= 2.29151 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32300 0.00000 0.00000 -1.32300 0.00000 0.00000 0.00000 -1.32300 0.00000 0.00000 -1.32300 0.00000 0.00000 0.00000 2.64601 0.00000 0.00000 2.64601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.82227 *10**21 V / m**2 V20 TOT/SRF= -0.71210 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 -0.82227 0.00000 0.00000 -0.82227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.601 0.000 0.000 -350.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330356E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330356E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932910E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932910E-02 :DEN : DENSITY INTEGRALS = -6541.718840 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08472 -0.08472 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74697 -0.08472 -0.66225 v5,v5c,v5x -0.74697 -0.08472 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99549 -0.76655 v5,v5c,v5x -1.76204 -0.99549 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251211 -3.4251211 -3.4186567 -3.4186283 -3.4186283 :EIG00006: -3.4172191 -2.4780634 -2.0548140 -2.0548140 -2.0546939 :EIG00011: -2.0546939 -2.0546368 -2.0537714 -2.0533541 -2.0533167 :EIG00016: -2.0525106 -2.0522509 -1.0823599 -1.0823599 -1.0811691 :EIG00021: -0.3962367 -0.2535737 0.0990920 0.2382978 0.2509827 :EIG00026: 0.2509827 0.3007105 0.3412750 0.3412750 0.4098390 :EIG00031: 0.4167488 0.4628784 0.4817919 0.4817919 0.5103545 :EIG00036: 0.6164594 0.6658119 0.6658119 0.7163275 0.7707433 :EIG00041: 0.8426137 0.8547615 0.8592163 0.8878618 0.8878618 :EIG00046: 0.9090378 1.1133693 1.1964569 1.1964569 1.2130440 :EIG00051: 1.2539203 1.2539203 1.4579222 1.4732094 1.4738792 :EIG00056: 1.4738792 1.4876879 1.5587094 1.6444374 1.6870447 :EIG00061: 1.8240369 1.8338504 1.8985777 1.8985777 1.9211247 :EIG00066: 1.9211247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250983 0.282424 2.00000000 :BAN00027: 27 0.263091 0.309339 2.00000000 :BAN00028: 28 0.294289 0.341275 2.00000000 :BAN00029: 29 0.314139 0.374250 2.00000000 :BAN00030: 30 0.349182 0.414359 2.00000000 :BAN00031: 31 0.353536 0.463002 2.00000000 :BAN00032: 32 0.396264 0.470932 2.00000000 :BAN00033: 33 0.402983 0.485122 1.96462626 :BAN00034: 34 0.427726 0.515649 1.74938368 :BAN00035: 35 0.441796 0.567833 0.27598804 :BAN00036: 36 0.465456 0.631970 0.01000689 :BAN00037: 37 0.529143 0.673373 0.00000000 :BAN00038: 38 0.534067 0.737291 0.00000000 :BAN00039: 39 0.675737 0.800643 0.00000000 :BAN00040: 40 0.728129 0.839352 0.00000000 :BAN00041: 41 0.789272 0.889539 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130800 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2224 0.0310 2.1343 4.3332 0.0000 1.2484 1.2978 1.1672 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1441 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.019067 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.682091 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279562 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2646 0.2856 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775045 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721426158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318144251 Ry :2S 001: 2S -59.244445093 Ry :2PP001: 2P* -50.946443042 Ry :2P 001: 2P -50.029038727 Ry :3S 001: 3S -5.913860839 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.656 0.000 0.000 264.656 :1S 002: 1S -860.156863650 Ry :2S 002: 2S -108.289573572 Ry :2PP002: 2P* -96.646079674 Ry :2P 002: 2P -93.958801716 Ry :3S 002: 3S -13.047686760 Ry :3PP002: 3P* -9.136696553 Ry :3P 002: 3P -8.767684869 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255734666 Ry :2S 003: 2S -29.454201478 Ry :2PP003: 2P* -23.783442898 Ry :2P 003: 2P -23.512373548 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010054 0.000000 14883.069741 14889.079794 :RTO002: 2 39.350117 0.000000 34991.528478 35030.878595 :RTO003: 3 61.081018 0.000000 6037.130291 6098.211309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0761980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902583 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901945 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000946 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002277 :DIS : CHARGE DISTANCE ( 0.0004373 for atom 1 spin 1) 0.0002583 :BIG check (qbig,qrms,qtot) 0.146D-03 0.213D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01645 DISTAN 0.0001271 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002191 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0557 Expected 0.2218 Next 0.1671 All 1.0824 :INFO : Bounds 0.361D-01 0.200D+00 0.599D+00 0.361D-01 :DIRM : MEMORY 8/8 RESCALE 3.846 RED 1.056 PRED 0.222 NEXT 0.167 :INFO : DMIXM and Projections 0.361D-01 0.167D+00 :DIRP : |BROYD|= 0.452D-03 |PRATT|= 0.860D-04 ANGLE= 120.2 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.371D-03 ANGLE= 143.9 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902159 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798490 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.945 0.000 0.000 -85.945 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.945 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.945000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 1.99888 *10**21 V / m**2 V20 TOT/SRF= 1.73108 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99944 0.00000 0.00000 -0.99944 0.00000 0.00000 0.00000 -0.99944 0.00000 0.00000 -0.99944 0.00000 0.00000 0.00000 1.99888 0.00000 0.00000 1.99888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64352 *10**21 V / m**2 V20 TOT/SRF= 2.28936 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32176 0.00000 0.00000 -1.32176 0.00000 0.00000 0.00000 -1.32176 0.00000 0.00000 -1.32176 0.00000 0.00000 0.00000 2.64352 0.00000 0.00000 2.64352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.82066 *10**21 V / m**2 V20 TOT/SRF= -0.71071 -0.04035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41033 0.00000 0.00000 0.41033 0.00000 0.00000 0.00000 0.41033 0.00000 0.00000 0.41033 0.00000 0.00000 0.00000 -0.82066 0.00000 0.00000 -0.82066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.671 0.000 0.000 -350.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328823E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931986E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931986E-02 :DEN : DENSITY INTEGRALS = -6541.717690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74696 -0.08470 -0.66226 v5,v5c,v5x -0.74696 -0.08470 -0.66226 :VZERY:v0,v0c,v0x -1.76204 -0.99548 -0.76656 v5,v5c,v5x -1.76204 -0.99548 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251415 -3.4251415 -3.4186892 -3.4186487 -3.4186487 :EIG00006: -3.4172517 -2.4780605 -2.0548109 -2.0548109 -2.0546909 :EIG00011: -2.0546909 -2.0546336 -2.0537681 -2.0533508 -2.0533134 :EIG00016: -2.0525077 -2.0522480 -1.0823555 -1.0823555 -1.0811684 :EIG00021: -0.3962402 -0.2535755 0.0990852 0.2382817 0.2509683 :EIG00026: 0.2509683 0.3006915 0.3412637 0.3412637 0.4098233 :EIG00031: 0.4167295 0.4628576 0.4817736 0.4817736 0.5103371 :EIG00036: 0.6164672 0.6658070 0.6658070 0.7163241 0.7707390 :EIG00041: 0.8426204 0.8547501 0.8592170 0.8878614 0.8878614 :EIG00046: 0.9090274 1.1133705 1.1964512 1.1964512 1.2130421 :EIG00051: 1.2539167 1.2539167 1.4579146 1.4732098 1.4738758 :EIG00056: 1.4738758 1.4876819 1.5587040 1.6444369 1.6870491 :EIG00061: 1.8240312 1.8338391 1.8985745 1.8985745 1.9211201 :EIG00066: 1.9211201 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250968 0.282421 2.00000000 :BAN00027: 27 0.263076 0.309320 2.00000000 :BAN00028: 28 0.294281 0.341264 2.00000000 :BAN00029: 29 0.314127 0.374230 2.00000000 :BAN00030: 30 0.349162 0.414340 2.00000000 :BAN00031: 31 0.353514 0.462982 2.00000000 :BAN00032: 32 0.396246 0.470927 2.00000000 :BAN00033: 33 0.402960 0.485103 1.96464826 :BAN00034: 34 0.427707 0.515638 1.74939576 :BAN00035: 35 0.441772 0.567821 0.27597637 :BAN00036: 36 0.465449 0.631975 0.00997961 :BAN00037: 37 0.529125 0.673368 0.00000000 :BAN00038: 38 0.534049 0.737284 0.00000000 :BAN00039: 39 0.675733 0.800636 0.00000000 :BAN00040: 40 0.728133 0.839351 0.00000000 :BAN00041: 41 0.789273 0.889539 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56673 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2226 0.0310 2.1343 4.3332 0.0000 1.2484 1.2978 1.1672 2.5091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1442 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.014800 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.682690 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279512 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2646 0.2856 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774872 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721997930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318177633 Ry :2S 001: 2S -59.244476557 Ry :2PP001: 2P* -50.946474901 Ry :2P 001: 2P -50.029070549 Ry :3S 001: 3S -5.913885629 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.698 0.000 0.000 264.698 :1S 002: 1S -860.156869055 Ry :2S 002: 2S -108.289576699 Ry :2PP002: 2P* -96.646083275 Ry :2P 002: 2P -93.958805254 Ry :3S 002: 3S -13.047683600 Ry :3PP002: 3P* -9.136693392 Ry :3P 002: 3P -8.767681612 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255710745 Ry :2S 003: 2S -29.454190011 Ry :2PP003: 2P* -23.783430075 Ry :2P 003: 2P -23.512360808 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010145 0.000000 14883.069711 14889.079856 :RTO002: 2 39.349925 0.000000 34991.528379 35030.878304 :RTO003: 3 61.080934 0.000000 6037.130145 6098.211079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902044 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902159 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798490 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005703 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000373 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002509 :DIS : CHARGE DISTANCE ( 0.0005703 for atom 1 spin 1) 0.0002932 :BIG check (qbig,qrms,qtot) 0.190D-03 0.268D-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 10.01632 DISTAN 0.0001427 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002699 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 1.1782 Expected 0.1671 Next 0.1375 All 1.2262 :INFO : Bounds 0.294D-01 0.200D+00 0.727D+00 0.294D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 1.178 PRED 0.167 NEXT 0.138 :INFO : DMIXM and Projections 0.294D-01 0.138D+00 :DIRP : |BROYD|= 0.420D-04 |PRATT|= 0.781D-04 ANGLE= 135.0 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.371D-03 ANGLE= 145.7 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.973 0.000 0.000 -85.973 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.973 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.973000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 1.99907 *10**21 V / m**2 V20 TOT/SRF= 1.73124 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99953 0.00000 0.00000 -0.99953 0.00000 0.00000 0.00000 -0.99953 0.00000 0.00000 -0.99953 0.00000 0.00000 0.00000 1.99907 0.00000 0.00000 1.99907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64317 *10**21 V / m**2 V20 TOT/SRF= 2.28906 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32159 0.00000 0.00000 -1.32159 0.00000 0.00000 0.00000 -1.32159 0.00000 0.00000 -1.32159 0.00000 0.00000 0.00000 2.64317 0.00000 0.00000 2.64317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.82071 *10**21 V / m**2 V20 TOT/SRF= -0.71075 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41035 0.00000 0.00000 0.41035 0.00000 0.00000 0.00000 0.41035 0.00000 0.00000 0.41035 0.00000 0.00000 0.00000 -0.82071 0.00000 0.00000 -0.82071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.757 0.000 0.000 -350.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156513E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156513E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328712E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328712E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931863E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931863E-02 :DEN : DENSITY INTEGRALS = -6541.717521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74695 -0.08469 -0.66226 v5,v5c,v5x -0.74695 -0.08469 -0.66226 :VZERY:v0,v0c,v0x -1.76204 -0.99548 -0.76656 v5,v5c,v5x -1.76204 -0.99548 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251432 -3.4251432 -3.4186918 -3.4186504 -3.4186504 :EIG00006: -3.4172542 -2.4780577 -2.0548132 -2.0548132 -2.0546931 :EIG00011: -2.0546931 -2.0546357 -2.0537703 -2.0533532 -2.0533158 :EIG00016: -2.0525101 -2.0522504 -1.0823526 -1.0823526 -1.0811662 :EIG00021: -0.3962416 -0.2535773 0.0990850 0.2382805 0.2509664 :EIG00026: 0.2509664 0.3006903 0.3412619 0.3412619 0.4098217 :EIG00031: 0.4167273 0.4628560 0.4817720 0.4817720 0.5103358 :EIG00036: 0.6164686 0.6658059 0.6658059 0.7163235 0.7707380 :EIG00041: 0.8426230 0.8547489 0.8592186 0.8878630 0.8878630 :EIG00046: 0.9090260 1.1133704 1.1964505 1.1964505 1.2130420 :EIG00051: 1.2539163 1.2539163 1.4579140 1.4732087 1.4738755 :EIG00056: 1.4738755 1.4876816 1.5587030 1.6444366 1.6870504 :EIG00061: 1.8240303 1.8338388 1.8985749 1.8985749 1.9211196 :EIG00066: 1.9211196 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250966 0.282420 2.00000000 :BAN00027: 27 0.263075 0.309319 2.00000000 :BAN00028: 28 0.294280 0.341262 2.00000000 :BAN00029: 29 0.314125 0.374229 2.00000000 :BAN00030: 30 0.349160 0.414338 2.00000000 :BAN00031: 31 0.353512 0.462980 2.00000000 :BAN00032: 32 0.396245 0.470927 2.00000000 :BAN00033: 33 0.402959 0.485101 1.96464935 :BAN00034: 34 0.427706 0.515637 1.74939807 :BAN00035: 35 0.441769 0.567820 0.27597494 :BAN00036: 36 0.465448 0.631976 0.00997764 :BAN00037: 37 0.529124 0.673367 0.00000000 :BAN00038: 38 0.534047 0.737283 0.00000000 :BAN00039: 39 0.675732 0.800636 0.00000000 :BAN00040: 40 0.728134 0.839352 0.00000000 :BAN00041: 41 0.789274 0.889541 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56673 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2226 0.0310 2.1343 4.3332 0.0000 1.2484 1.2978 1.1672 2.5091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1442 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.014493 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.682794 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279504 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2646 0.2856 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774866 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722088169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318178745 Ry :2S 001: 2S -59.244478121 Ry :2PP001: 2P* -50.946476400 Ry :2P 001: 2P -50.029072055 Ry :3S 001: 3S -5.913887622 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.752 0.000 0.000 264.752 :1S 002: 1S -860.156870013 Ry :2S 002: 2S -108.289577969 Ry :2PP002: 2P* -96.646084473 Ry :2P 002: 2P -93.958806462 Ry :3S 002: 3S -13.047685912 Ry :3PP002: 3P* -9.136695704 Ry :3P 002: 3P -8.767683939 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255710072 Ry :2S 003: 2S -29.454188143 Ry :2PP003: 2P* -23.783428340 Ry :2P 003: 2P -23.512359065 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010148 0.000000 14883.069758 14889.079905 :RTO002: 2 39.349967 0.000000 34991.528348 35030.878315 :RTO003: 3 61.080913 0.000000 6037.130164 6098.211077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1300853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902058 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000405 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002601 :DIS : CHARGE DISTANCE ( 0.0005801 for atom 1 spin 1) 0.0003003 :BIG check (qbig,qrms,qtot) 0.193D-03 0.273D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01631 DISTAN 0.0001444 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002733 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 1.0126 Expected 0.1375 Next 0.1194 All 1.0127 :INFO : Bounds 0.291D-01 0.200D+00 0.837D+00 0.291D-01 :DIRM : MEMORY 8/8 RESCALE 3.788 RED 1.013 PRED 0.138 NEXT 0.119 :INFO : DMIXM and Projections 0.291D-01 0.119D+00 :DIRP : |BROYD|= 0.400D-03 |PRATT|= 0.775D-04 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.371D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902420 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991281 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.005 0.000 0.000 -86.005 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.005 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.005000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.99457 *10**21 V / m**2 V20 TOT/SRF= 1.72735 -0.02503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99729 0.00000 0.00000 -0.99729 0.00000 0.00000 0.00000 -0.99729 0.00000 0.00000 -0.99729 0.00000 0.00000 0.00000 1.99457 0.00000 0.00000 1.99457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64664 *10**21 V / m**2 V20 TOT/SRF= 2.29206 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32332 0.00000 0.00000 -1.32332 0.00000 0.00000 0.00000 -1.32332 0.00000 0.00000 -1.32332 0.00000 0.00000 0.00000 2.64664 0.00000 0.00000 2.64664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.82083 *10**21 V / m**2 V20 TOT/SRF= -0.71086 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41042 0.00000 0.00000 0.41042 0.00000 0.00000 0.00000 0.41042 0.00000 0.00000 0.41042 0.00000 0.00000 0.00000 -0.82083 0.00000 0.00000 -0.82083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.819 0.000 0.000 -349.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330023E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330023E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933373E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933373E-02 :DEN : DENSITY INTEGRALS = -6541.719142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08473 -0.08473 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74698 -0.08473 -0.66225 v5,v5c,v5x -0.74698 -0.08473 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99548 -0.76656 v5,v5c,v5x -1.76204 -0.99548 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251254 -3.4251254 -3.4186611 -3.4186326 -3.4186326 :EIG00006: -3.4172236 -2.4780829 -2.0547942 -2.0547942 -2.0546741 :EIG00011: -2.0546741 -2.0546170 -2.0537515 -2.0533332 -2.0532958 :EIG00016: -2.0524901 -2.0522304 -1.0823796 -1.0823796 -1.0811862 :EIG00021: -0.3962262 -0.2535595 0.0990903 0.2382960 0.2509872 :EIG00026: 0.2509872 0.3007057 0.3412819 0.3412819 0.4098395 :EIG00031: 0.4167510 0.4628742 0.4817913 0.4817913 0.5103497 :EIG00036: 0.6164535 0.6658162 0.6658162 0.7163303 0.7707488 :EIG00041: 0.8425981 0.8547632 0.8592048 0.8878497 0.8878497 :EIG00046: 0.9090414 1.1133706 1.1964591 1.1964591 1.2130443 :EIG00051: 1.2539220 1.2539220 1.4579231 1.4732183 1.4738792 :EIG00056: 1.4738792 1.4876871 1.5587133 1.6444396 1.6870376 :EIG00061: 1.8240410 1.8338464 1.8985735 1.8985735 1.9211256 :EIG00066: 1.9211256 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250987 0.282429 2.00000000 :BAN00027: 27 0.263090 0.309335 2.00000000 :BAN00028: 28 0.294294 0.341282 2.00000000 :BAN00029: 29 0.314141 0.374247 2.00000000 :BAN00030: 30 0.349179 0.414361 2.00000000 :BAN00031: 31 0.353534 0.462998 2.00000000 :BAN00032: 32 0.396262 0.470932 2.00000000 :BAN00033: 33 0.402980 0.485121 1.96463367 :BAN00034: 34 0.427725 0.515652 1.74937472 :BAN00035: 35 0.441794 0.567834 0.27599411 :BAN00036: 36 0.465459 0.631963 0.00999750 :BAN00037: 37 0.529140 0.673377 0.00000000 :BAN00038: 38 0.534064 0.737294 0.00000000 :BAN00039: 39 0.675741 0.800639 0.00000000 :BAN00040: 40 0.728121 0.839347 0.00000000 :BAN00041: 41 0.789269 0.889530 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2225 0.0310 2.1343 4.3332 0.0000 1.2484 1.2978 1.1672 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1441 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.018958 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.681971 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279589 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2646 0.2856 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774982 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721152212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318163049 Ry :2S 001: 2S -59.244459159 Ry :2PP001: 2P* -50.946457882 Ry :2P 001: 2P -50.029053497 Ry :3S 001: 3S -5.913865434 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.164 0.000 0.000 264.164 :1S 002: 1S -860.156864750 Ry :2S 002: 2S -108.289569305 Ry :2PP002: 2P* -96.646076563 Ry :2P 002: 2P -93.958798453 Ry :3S 002: 3S -13.047666559 Ry :3PP002: 3P* -9.136676344 Ry :3P 002: 3P -8.767664417 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255726210 Ry :2S 003: 2S -29.454208984 Ry :2PP003: 2P* -23.783448633 Ry :2P 003: 2P -23.512379391 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010087 0.000000 14883.069363 14889.079449 :RTO002: 2 39.349627 0.000000 34991.528841 35030.878469 :RTO003: 3 61.081117 0.000000 6037.130064 6098.211181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0761827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902420 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000313 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001727 :DIS : CHARGE DISTANCE ( 0.0004775 for atom 1 spin 1) 0.0002381 :BIG check (qbig,qrms,qtot) 0.159D-03 0.221D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01654 DISTAN 0.0001248 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002290 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.8511 Expected 0.1194 Next 0.1171 All 0.8390 :INFO : Bounds 0.346D-01 0.200D+00 0.854D+00 0.346D-01 :DIRM : MEMORY 8/8 RESCALE 3.759 RED 0.851 PRED 0.119 NEXT 0.117 :INFO : DMIXM and Projections 0.346D-01 0.117D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.792D-04 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.436D-03 |PRATT|= 0.371D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.655 0.000 0.000 -85.655 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.655 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.655000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 1.98870 *10**21 V / m**2 V20 TOT/SRF= 1.72227 -0.02500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99435 0.00000 0.00000 -0.99435 0.00000 0.00000 0.00000 -0.99435 0.00000 0.00000 -0.99435 0.00000 0.00000 0.00000 1.98870 0.00000 0.00000 1.98870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64709 *10**21 V / m**2 V20 TOT/SRF= 2.29244 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32354 0.00000 0.00000 -1.32354 0.00000 0.00000 0.00000 -1.32354 0.00000 0.00000 -1.32354 0.00000 0.00000 0.00000 2.64709 0.00000 0.00000 2.64709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.82014 *10**21 V / m**2 V20 TOT/SRF= -0.71026 -0.04040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41007 0.00000 0.00000 0.41007 0.00000 0.00000 0.00000 0.41007 0.00000 0.00000 0.41007 0.00000 0.00000 0.00000 -0.82014 0.00000 0.00000 -0.82014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.550 0.000 0.000 -349.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933194E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933194E-02 :DEN : DENSITY INTEGRALS = -6541.719047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08475 -0.08475 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74699 -0.08475 -0.66225 v5,v5c,v5x -0.74699 -0.08475 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99548 -0.76656 v5,v5c,v5x -1.76204 -0.99548 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251241 -3.4251241 -3.4186541 -3.4186313 -3.4186313 :EIG00006: -3.4172165 -2.4780896 -2.0547939 -2.0547939 -2.0546738 :EIG00011: -2.0546738 -2.0546168 -2.0537513 -2.0533329 -2.0532955 :EIG00016: -2.0524896 -2.0522299 -1.0823870 -1.0823870 -1.0811917 :EIG00021: -0.3962235 -0.2535569 0.0990914 0.2383001 0.2509912 :EIG00026: 0.2509912 0.3007094 0.3412858 0.3412858 0.4098422 :EIG00031: 0.4167554 0.4628767 0.4817952 0.4817952 0.5103509 :EIG00036: 0.6164464 0.6658154 0.6658154 0.7163314 0.7707492 :EIG00041: 0.8425900 0.8547663 0.8591998 0.8878458 0.8878458 :EIG00046: 0.9090449 1.1133689 1.1964610 1.1964610 1.2130431 :EIG00051: 1.2539225 1.2539225 1.4579247 1.4732185 1.4738785 :EIG00056: 1.4738785 1.4876885 1.5587142 1.6444387 1.6870310 :EIG00061: 1.8240441 1.8338503 1.8985727 1.8985727 1.9211263 :EIG00066: 1.9211263 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250991 0.282430 2.00000000 :BAN00027: 27 0.263094 0.309338 2.00000000 :BAN00028: 28 0.294296 0.341286 2.00000000 :BAN00029: 29 0.314144 0.374250 2.00000000 :BAN00030: 30 0.349184 0.414365 2.00000000 :BAN00031: 31 0.353540 0.463001 2.00000000 :BAN00032: 32 0.396265 0.470931 2.00000000 :BAN00033: 33 0.402985 0.485125 1.96462651 :BAN00034: 34 0.427728 0.515653 1.74936929 :BAN00035: 35 0.441798 0.567836 0.27600308 :BAN00036: 36 0.465460 0.631957 0.01000112 :BAN00037: 37 0.529143 0.673376 0.00000000 :BAN00038: 38 0.534067 0.737295 0.00000000 :BAN00039: 39 0.675741 0.800640 0.00000000 :BAN00040: 40 0.728115 0.839344 0.00000000 :BAN00041: 41 0.789266 0.889526 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2225 0.0310 2.1343 4.3332 0.0000 1.2484 1.2978 1.1673 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1441 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.020857 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.681820 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279612 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2646 0.2856 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774980 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721070450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318168423 Ry :2S 001: 2S -59.244463350 Ry :2PP001: 2P* -50.946462360 Ry :2P 001: 2P -50.029057948 Ry :3S 001: 3S -5.913862572 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.040 0.000 0.000 264.040 :1S 002: 1S -860.156866608 Ry :2S 002: 2S -108.289571267 Ry :2PP002: 2P* -96.646078566 Ry :2P 002: 2P -93.958800451 Ry :3S 002: 3S -13.047666426 Ry :3PP002: 3P* -9.136676164 Ry :3P 002: 3P -8.767664183 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255731268 Ry :2S 003: 2S -29.454214110 Ry :2PP003: 2P* -23.783453732 Ry :2P 003: 2P -23.512384492 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010037 0.000000 14883.069436 14889.079473 :RTO002: 2 39.349593 0.000000 34991.528853 35030.878446 :RTO003: 3 61.081163 0.000000 6037.130052 6098.211215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0762271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299135 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004562 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001544 :DIS : CHARGE DISTANCE ( 0.0004562 for atom 1 spin 1) 0.0002261 :BIG check (qbig,qrms,qtot) 0.152D-03 0.210D-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 10.01657 DISTAN 0.0001192 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002198 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.9574 Expected 0.1171 Next 0.0725 All 0.9597 :INFO : Bounds 0.361D-01 0.200D+00 0.138D+01 0.361D-01 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.957 PRED 0.117 NEXT 0.073 :INFO : DMIXM and Projections 0.361D-01 0.725D-01 :DIRP : |BROYD|= 0.412D-03 |PRATT|= 0.782D-04 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.852D-03 |PRATT|= 0.370D-03 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902592 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.510 0.000 0.000 -85.510 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.510 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.510000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.97315 *10**21 V / m**2 V20 TOT/SRF= 1.70880 -0.02491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98658 0.00000 0.00000 -0.98658 0.00000 0.00000 0.00000 -0.98658 0.00000 0.00000 -0.98658 0.00000 0.00000 0.00000 1.97315 0.00000 0.00000 1.97315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64722 *10**21 V / m**2 V20 TOT/SRF= 2.29256 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32361 0.00000 0.00000 -1.32361 0.00000 0.00000 0.00000 -1.32361 0.00000 0.00000 -1.32361 0.00000 0.00000 0.00000 2.64722 0.00000 0.00000 2.64722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.81814 *10**21 V / m**2 V20 TOT/SRF= -0.70853 -0.04040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40907 0.00000 0.00000 0.40907 0.00000 0.00000 0.00000 0.40907 0.00000 0.00000 0.40907 0.00000 0.00000 0.00000 -0.81814 0.00000 0.00000 -0.81814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.359 0.000 0.000 -349.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330814E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330814E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931888E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931888E-02 :DEN : DENSITY INTEGRALS = -6541.718067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08476 -0.08476 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74700 -0.08476 -0.66225 v5,v5c,v5x -0.74700 -0.08476 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99549 -0.76654 v5,v5c,v5x -1.76204 -0.99549 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251281 -3.4251281 -3.4186481 -3.4186355 -3.4186355 :EIG00006: -3.4172105 -2.4780944 -2.0548032 -2.0548032 -2.0546831 :EIG00011: -2.0546831 -2.0546264 -2.0537609 -2.0533424 -2.0533050 :EIG00016: -2.0524985 -2.0522387 -1.0823931 -1.0823931 -1.0811956 :EIG00021: -0.3962243 -0.2535596 0.0990917 0.2383047 0.2509920 :EIG00026: 0.2509920 0.3007128 0.3412867 0.3412867 0.4098412 :EIG00031: 0.4167565 0.4628759 0.4817973 0.4817973 0.5103482 :EIG00036: 0.6164336 0.6658081 0.6658081 0.7163310 0.7707445 :EIG00041: 0.8425800 0.8547683 0.8591933 0.8878423 0.8878423 :EIG00046: 0.9090473 1.1133638 1.1964622 1.1964622 1.2130383 :EIG00051: 1.2539205 1.2539205 1.4579247 1.4732137 1.4738744 :EIG00056: 1.4738744 1.4876899 1.5587115 1.6444340 1.6870188 :EIG00061: 1.8240481 1.8338587 1.8985709 1.8985709 1.9211257 :EIG00066: 1.9211257 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250992 0.282425 2.00000000 :BAN00027: 27 0.263098 0.309342 2.00000000 :BAN00028: 28 0.294294 0.341287 2.00000000 :BAN00029: 29 0.314145 0.374253 2.00000000 :BAN00030: 30 0.349189 0.414366 2.00000000 :BAN00031: 31 0.353547 0.463000 2.00000000 :BAN00032: 32 0.396265 0.470927 2.00000000 :BAN00033: 33 0.402988 0.485127 1.96461280 :BAN00034: 34 0.427728 0.515649 1.74936528 :BAN00035: 35 0.441800 0.567832 0.27601831 :BAN00036: 36 0.465458 0.631946 0.01000361 :BAN00037: 37 0.529142 0.673369 0.00000000 :BAN00038: 38 0.534067 0.737291 0.00000000 :BAN00039: 39 0.675736 0.800639 0.00000000 :BAN00040: 40 0.728105 0.839337 0.00000000 :BAN00041: 41 0.789258 0.889521 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130756 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2224 0.0310 2.1342 4.3332 0.0000 1.2484 1.2978 1.1673 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2527 6.1441 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.024139 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4923 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.681700 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279633 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2391 0.1000 0.2646 0.2857 0.3346 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774925 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721288895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318190194 Ry :2S 001: 2S -59.244483476 Ry :2PP001: 2P* -50.946483071 Ry :2P 001: 2P -50.029078603 Ry :3S 001: 3S -5.913864320 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.053 0.000 0.000 264.053 :1S 002: 1S -860.156871231 Ry :2S 002: 2S -108.289579019 Ry :2PP002: 2P* -96.646085836 Ry :2P 002: 2P -93.958807785 Ry :3S 002: 3S -13.047676198 Ry :3PP002: 3P* -9.136685807 Ry :3P 002: 3P -8.767673795 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255736463 Ry :2S 003: 2S -29.454216720 Ry :2PP003: 2P* -23.783456582 Ry :2P 003: 2P -23.512387330 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009921 0.000000 14883.069869 14889.079791 :RTO002: 2 39.349691 0.000000 34991.528534 35030.878225 :RTO003: 3 61.081181 0.000000 6037.130071 6098.211251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0762691 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001485 :DIS : CHARGE DISTANCE ( 0.0004443 for atom 1 spin 1) 0.0002165 :BIG check (qbig,qrms,qtot) 0.148D-03 0.204D-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 10.01656 DISTAN 0.0001116 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002106 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.9474 Expected 0.0725 Next 0.1792 All 0.9569 :INFO : Bounds 0.377D-01 0.200D+00 0.558D+00 0.377D-01 :DIRM : MEMORY 8/8 RESCALE 3.988 RED 0.947 PRED 0.073 NEXT 0.179 :INFO : DMIXM and Projections 0.377D-01 0.179D+00 :DIRP : |BROYD|= 0.170D-02 |PRATT|= 0.818D-04 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.776D-02 |PRATT|= 0.372D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903108 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.306 0.000 0.000 -85.306 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.306 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.306000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.95287 *10**21 V / m**2 V20 TOT/SRF= 1.69124 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97644 0.00000 0.00000 -0.97644 0.00000 0.00000 0.00000 -0.97644 0.00000 0.00000 -0.97644 0.00000 0.00000 0.00000 1.95287 0.00000 0.00000 1.95287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66232 *10**21 V / m**2 V20 TOT/SRF= 2.30564 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33116 0.00000 0.00000 -1.33116 0.00000 0.00000 0.00000 -1.33116 0.00000 0.00000 -1.33116 0.00000 0.00000 0.00000 2.66232 0.00000 0.00000 2.66232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82025 *10**21 V / m**2 V20 TOT/SRF= -0.71035 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41012 0.00000 0.00000 0.41012 0.00000 0.00000 0.00000 0.41012 0.00000 0.00000 0.41012 0.00000 0.00000 0.00000 -0.82025 0.00000 0.00000 -0.82025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.505 0.000 0.000 -347.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160579E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337856E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936375E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936375E-02 :DEN : DENSITY INTEGRALS = -6541.723385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74709 -0.08489 -0.66221 v5,v5c,v5x -0.74709 -0.08489 -0.66221 :VZERY:v0,v0c,v0x -1.76204 -0.99550 -0.76654 v5,v5c,v5x -1.76204 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250534 -3.4250534 -3.4185607 -3.4185607 -3.4185458 :EIG00006: -3.4171082 -2.4781571 -2.0547638 -2.0547638 -2.0546437 :EIG00011: -2.0546437 -2.0545886 -2.0537230 -2.0532990 -2.0532616 :EIG00016: -2.0524544 -2.0521947 -1.0824639 -1.0824639 -1.0812405 :EIG00021: -0.3961874 -0.2535196 0.0991085 0.2383660 0.2510565 :EIG00026: 0.2510565 0.3007797 0.3413454 0.3413454 0.4098961 :EIG00031: 0.4168298 0.4629550 0.4818643 0.4818643 0.5104096 :EIG00036: 0.6163820 0.6658338 0.6658338 0.7163503 0.7707721 :EIG00041: 0.8425082 0.8548202 0.8591591 0.8878113 0.8878113 :EIG00046: 0.9090925 1.1133587 1.1964888 1.1964888 1.2130414 :EIG00051: 1.2539344 1.2539344 1.4579513 1.4732329 1.4738843 :EIG00056: 1.4738843 1.4877106 1.5587416 1.6444377 1.6869768 :EIG00061: 1.8240819 1.8338945 1.8985687 1.8985687 1.9211449 :EIG00066: 1.9211449 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251057 0.282451 2.00000000 :BAN00027: 27 0.263154 0.309409 2.00000000 :BAN00028: 28 0.294336 0.341345 2.00000000 :BAN00029: 29 0.314201 0.374324 2.00000000 :BAN00030: 30 0.349260 0.414439 2.00000000 :BAN00031: 31 0.353627 0.463079 2.00000000 :BAN00032: 32 0.396329 0.470944 2.00000000 :BAN00033: 33 0.403067 0.485197 1.96453962 :BAN00034: 34 0.427794 0.515693 1.74930475 :BAN00035: 35 0.441886 0.567879 0.27606012 :BAN00036: 36 0.465492 0.631903 0.01008403 :BAN00037: 37 0.529204 0.673395 0.00000000 :BAN00038: 38 0.534129 0.737324 0.00000000 :BAN00039: 39 0.675759 0.800656 0.00000000 :BAN00040: 40 0.728064 0.839323 0.00000000 :BAN00041: 41 0.789242 0.889494 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2219 0.0310 2.1342 4.3331 0.0000 1.2482 1.2978 1.1673 2.5086 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2527 6.1436 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.034467 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691340 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5004 0.2532 0.0645 0.3723 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.678216 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2859 0.3347 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775474 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718397638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9400873514 = 26.2683642906 sum_i Sigma_oo(i)*n(i)/2= 82.5122632515 *n/2= 82.5071271355 :EORB -0.671342524522 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318124644 Ry :2S 001: 2S -59.244408964 Ry :2PP001: 2P* -50.946409769 Ry :2P 001: 2P -50.029005194 Ry :3S 001: 3S -5.913779933 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.939 0.000 0.000 262.939 :1S 002: 1S -860.156836125 Ry :2S 002: 2S -108.289543978 Ry :2PP002: 2P* -96.646050993 Ry :2P 002: 2P -93.958772917 Ry :3S 002: 3S -13.047635188 Ry :3PP002: 3P* -9.136644767 Ry :3P 002: 3P -8.767632654 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255794487 Ry :2S 003: 2S -29.454273991 Ry :2PP003: 2P* -23.783513832 Ry :2P 003: 2P -23.512444583 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009640 0.000000 14883.069258 14889.078898 :RTO002: 2 39.349182 0.000000 34991.529172 35030.878354 :RTO003: 3 61.081734 0.000000 6037.129970 6098.211704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903108 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000198 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000911 :DIS : CHARGE DISTANCE ( 0.0000911 for atom 3 spin 1) 0.0000479 :BIG check (qbig,qrms,qtot) 0.304D-04 0.387D-04 0.479D-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 10.01723 DISTAN 0.0000424 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000313 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.2884 Expected 0.1792 Next 0.7974 All 0.1656 :INFO : Bounds 0.754D-01 0.200D+00 0.125D+00 0.754D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.288 PRED 0.179 NEXT 0.797 :INFO : DMIXM and Projections 0.754D-01 0.797D+00 :DIRP : |BROYD|= 0.284D-03 |PRATT|= 0.587D-04 ANGLE= 36.0 DEGREES :DIRB : |BROYD|= 0.614D-03 |PRATT|= 0.123D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.566 0.000 0.000 -84.566 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.566 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.566000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.95768 *10**21 V / m**2 V20 TOT/SRF= 1.69540 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97884 0.00000 0.00000 -0.97884 0.00000 0.00000 0.00000 -0.97884 0.00000 0.00000 -0.97884 0.00000 0.00000 0.00000 1.95768 0.00000 0.00000 1.95768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66550 *10**21 V / m**2 V20 TOT/SRF= 2.30839 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33275 0.00000 0.00000 -1.33275 0.00000 0.00000 0.00000 -1.33275 0.00000 0.00000 -1.33275 0.00000 0.00000 0.00000 2.66550 0.00000 0.00000 2.66550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82006 *10**21 V / m**2 V20 TOT/SRF= -0.71019 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41003 0.00000 0.00000 0.41003 0.00000 0.00000 0.00000 0.41003 0.00000 0.00000 0.41003 0.00000 0.00000 0.00000 -0.82006 0.00000 0.00000 -0.82006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.140 0.000 0.000 -348.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338866E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338866E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935808E-02 :DEN : DENSITY INTEGRALS = -6541.723442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74708 -0.08488 -0.66221 v5,v5c,v5x -0.74708 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76203 -0.99549 -0.76654 v5,v5c,v5x -1.76203 -0.99549 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250585 -3.4250585 -3.4185658 -3.4185658 -3.4185588 :EIG00006: -3.4171211 -2.4781452 -2.0547648 -2.0547648 -2.0546447 :EIG00011: -2.0546447 -2.0545903 -2.0537247 -2.0532976 -2.0532603 :EIG00016: -2.0524532 -2.0521935 -1.0824524 -1.0824524 -1.0812285 :EIG00021: -0.3961959 -0.2535274 0.0990999 0.2383557 0.2510478 :EIG00026: 0.2510478 0.3007690 0.3413365 0.3413365 0.4098891 :EIG00031: 0.4168213 0.4629485 0.4818556 0.4818556 0.5104024 :EIG00036: 0.6163895 0.6658320 0.6658320 0.7163475 0.7707657 :EIG00041: 0.8425183 0.8548152 0.8591663 0.8878170 0.8878170 :EIG00046: 0.9090844 1.1133610 1.1964823 1.1964823 1.2130372 :EIG00051: 1.2539282 1.2539282 1.4579439 1.4732305 1.4738819 :EIG00056: 1.4738819 1.4877064 1.5587372 1.6444354 1.6869824 :EIG00061: 1.8240799 1.8338896 1.8985651 1.8985651 1.9211433 :EIG00066: 1.9211433 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251048 0.282447 2.00000000 :BAN00027: 27 0.263145 0.309399 2.00000000 :BAN00028: 28 0.294329 0.341336 2.00000000 :BAN00029: 29 0.314192 0.374314 2.00000000 :BAN00030: 30 0.349249 0.414430 2.00000000 :BAN00031: 31 0.353615 0.463073 2.00000000 :BAN00032: 32 0.396322 0.470941 2.00000000 :BAN00033: 33 0.403056 0.485188 1.96455287 :BAN00034: 34 0.427786 0.515688 1.74931556 :BAN00035: 35 0.441876 0.567873 0.27604604 :BAN00036: 36 0.465485 0.631909 0.01008553 :BAN00037: 37 0.529196 0.673393 0.00000000 :BAN00038: 38 0.534121 0.737317 0.00000000 :BAN00039: 39 0.675754 0.800656 0.00000000 :BAN00040: 40 0.728069 0.839324 0.00000000 :BAN00041: 41 0.789244 0.889500 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2209 0.0310 2.1343 4.3333 0.0000 1.2467 1.2951 1.1667 2.5124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1425 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.925250 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.651207 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770914 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719004444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318131851 Ry :2S 001: 2S -59.244414232 Ry :2PP001: 2P* -50.946415269 Ry :2P 001: 2P -50.029010675 Ry :3S 001: 3S -5.913787074 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.323 0.000 0.000 263.323 :1S 002: 1S -860.156821881 Ry :2S 002: 2S -108.289533711 Ry :2PP002: 2P* -96.646039942 Ry :2P 002: 2P -93.958761969 Ry :3S 002: 3S -13.047635015 Ry :3PP002: 3P* -9.136644628 Ry :3P 002: 3P -8.767632680 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255768937 Ry :2S 003: 2S -29.454255983 Ry :2PP003: 2P* -23.783495013 Ry :2P 003: 2P -23.512425815 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009595 0.000000 14883.069310 14889.078905 :RTO002: 2 39.349873 0.000000 34991.528523 35030.878396 :RTO003: 3 61.081996 0.000000 6037.129893 6098.211889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0784032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002841 :DIS : CHARGE DISTANCE ( 0.0010084 for atom 1 spin 1) 0.0004820 :BIG check (qbig,qrms,qtot) 0.336D-03 0.460D-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 10.01712 DISTAN 0.0000986 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003201 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 7.4137 Expected 0.7974 Next 0.0912 All 8.9752 :INFO : Bounds 0.377D-01 0.200D+00 0.110D+01 0.377D-01 :DIRM : MEMORY 8/8 RESCALE 3.906 RED 7.414 PRED 0.797 NEXT 0.091 :INFO : DMIXM and Projections 0.377D-01 0.912D-01 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.708D-04 ANGLE= 77.0 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.556D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903111 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999945 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.817 0.000 0.000 -84.817 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.817 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.817000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95522 *10**21 V / m**2 V20 TOT/SRF= 1.69327 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97761 0.00000 0.00000 -0.97761 0.00000 0.00000 0.00000 -0.97761 0.00000 0.00000 -0.97761 0.00000 0.00000 0.00000 1.95522 0.00000 0.00000 1.95522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66354 *10**21 V / m**2 V20 TOT/SRF= 2.30669 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33177 0.00000 0.00000 -1.33177 0.00000 0.00000 0.00000 -1.33177 0.00000 0.00000 -1.33177 0.00000 0.00000 0.00000 2.66354 0.00000 0.00000 2.66354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82040 *10**21 V / m**2 V20 TOT/SRF= -0.71048 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41020 0.00000 0.00000 0.41020 0.00000 0.00000 0.00000 0.41020 0.00000 0.00000 0.41020 0.00000 0.00000 0.00000 -0.82040 0.00000 0.00000 -0.82040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.765 0.000 0.000 -347.765 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338300E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936234E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936234E-02 :DEN : DENSITY INTEGRALS = -6541.723173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76204 -0.99550 -0.76654 v5,v5c,v5x -1.76204 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250590 -3.4250590 -3.4185663 -3.4185663 -3.4185554 :EIG00006: -3.4171178 -2.4781499 -2.0547649 -2.0547649 -2.0546447 :EIG00011: -2.0546447 -2.0545899 -2.0537243 -2.0532994 -2.0532620 :EIG00016: -2.0524549 -2.0521952 -1.0824569 -1.0824569 -1.0812336 :EIG00021: -0.3961908 -0.2535229 0.0991055 0.2383610 0.2510511 :EIG00026: 0.2510511 0.3007732 0.3413405 0.3413405 0.4098905 :EIG00031: 0.4168228 0.4629496 0.4818587 0.4818587 0.5104036 :EIG00036: 0.6163861 0.6658318 0.6658318 0.7163495 0.7707694 :EIG00041: 0.8425143 0.8548173 0.8591635 0.8878151 0.8878151 :EIG00046: 0.9090879 1.1133595 1.1964863 1.1964863 1.2130400 :EIG00051: 1.2539323 1.2539323 1.4579489 1.4732318 1.4738832 :EIG00056: 1.4738832 1.4877092 1.5587392 1.6444364 1.6869803 :EIG00061: 1.8240808 1.8338930 1.8985681 1.8985681 1.9211443 :EIG00066: 1.9211443 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251051 0.282449 2.00000000 :BAN00027: 27 0.263150 0.309403 2.00000000 :BAN00028: 28 0.294332 0.341340 2.00000000 :BAN00029: 29 0.314196 0.374318 2.00000000 :BAN00030: 30 0.349254 0.414432 2.00000000 :BAN00031: 31 0.353620 0.463074 2.00000000 :BAN00032: 32 0.396324 0.470943 2.00000000 :BAN00033: 33 0.403060 0.485191 1.96454801 :BAN00034: 34 0.427788 0.515689 1.74931579 :BAN00035: 35 0.441879 0.567875 0.27605670 :BAN00036: 36 0.465489 0.631906 0.01007949 :BAN00037: 37 0.529198 0.673393 0.00000000 :BAN00038: 38 0.534123 0.737321 0.00000000 :BAN00039: 39 0.675757 0.800656 0.00000000 :BAN00040: 40 0.728067 0.839324 0.00000000 :BAN00041: 41 0.789244 0.889497 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2209 0.0310 2.1343 4.3332 0.0000 1.2467 1.2951 1.1667 2.5123 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1425 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.926520 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.651698 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280194 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770940 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718946311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318132828 Ry :2S 001: 2S -59.244416294 Ry :2PP001: 2P* -50.946417209 Ry :2P 001: 2P -50.029012624 Ry :3S 001: 3S -5.913786788 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.089 0.000 0.000 263.089 :1S 002: 1S -860.156832316 Ry :2S 002: 2S -108.289541369 Ry :2PP002: 2P* -96.646048136 Ry :2P 002: 2P -93.958770092 Ry :3S 002: 3S -13.047635946 Ry :3PP002: 3P* -9.136645536 Ry :3P 002: 3P -8.767633478 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255784319 Ry :2S 003: 2S -29.454265232 Ry :2PP003: 2P* -23.783504922 Ry :2P 003: 2P -23.512435682 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009544 0.000000 14883.069330 14889.078874 :RTO002: 2 39.349861 0.000000 34991.528977 35030.878838 :RTO003: 3 61.082045 0.000000 6037.129959 6098.212005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0784125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903111 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000596 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002953 :DIS : CHARGE DISTANCE ( 0.0009834 for atom 1 spin 1) 0.0004762 :BIG check (qbig,qrms,qtot) 0.328D-03 0.450D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01720 DISTAN 0.0000974 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003133 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.9834 Expected 0.0912 Next 0.0837 All 0.9790 :INFO : Bounds 0.385D-01 0.200D+00 0.119D+01 0.385D-01 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.983 PRED 0.091 NEXT 0.084 :INFO : DMIXM and Projections 0.385D-01 0.837D-01 :DIRP : |BROYD|= 0.321D-03 |PRATT|= 0.735D-04 ANGLE= 96.8 DEGREES :DIRB : |BROYD|= 0.631D-03 |PRATT|= 0.556D-03 ANGLE= 126.0 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.676 0.000 0.000 -84.676 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.676 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.676000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.95755 *10**21 V / m**2 V20 TOT/SRF= 1.69528 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97877 0.00000 0.00000 -0.97877 0.00000 0.00000 0.00000 -0.97877 0.00000 0.00000 -0.97877 0.00000 0.00000 0.00000 1.95755 0.00000 0.00000 1.95755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66652 *10**21 V / m**2 V20 TOT/SRF= 2.30928 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33326 0.00000 0.00000 -1.33326 0.00000 0.00000 0.00000 -1.33326 0.00000 0.00000 -1.33326 0.00000 0.00000 0.00000 2.66652 0.00000 0.00000 2.66652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.81959 *10**21 V / m**2 V20 TOT/SRF= -0.70979 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40980 0.00000 0.00000 0.40980 0.00000 0.00000 0.00000 0.40980 0.00000 0.00000 0.40980 0.00000 0.00000 0.00000 -0.81959 0.00000 0.00000 -0.81959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.307 0.000 0.000 -348.307 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161349E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161349E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935322E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935322E-02 :DEN : DENSITY INTEGRALS = -6541.723570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76203 -0.99548 -0.76654 v5,v5c,v5x -1.76203 -0.99548 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250564 -3.4250564 -3.4185636 -3.4185636 -3.4185566 :EIG00006: -3.4171190 -2.4781440 -2.0547667 -2.0547667 -2.0546465 :EIG00011: -2.0546465 -2.0545925 -2.0537269 -2.0532986 -2.0532612 :EIG00016: -2.0524542 -2.0521945 -1.0824514 -1.0824514 -1.0812272 :EIG00021: -0.3961993 -0.2535307 0.0990965 0.2383537 0.2510471 :EIG00026: 0.2510471 0.3007685 0.3413348 0.3413348 0.4098903 :EIG00031: 0.4168231 0.4629494 0.4818555 0.4818555 0.5104036 :EIG00036: 0.6163899 0.6658320 0.6658320 0.7163458 0.7707629 :EIG00041: 0.8425189 0.8548143 0.8591664 0.8878171 0.8878171 :EIG00046: 0.9090834 1.1133613 1.1964799 1.1964799 1.2130349 :EIG00051: 1.2539255 1.2539255 1.4579407 1.4732290 1.4738807 :EIG00056: 1.4738807 1.4877046 1.5587358 1.6444345 1.6869819 :EIG00061: 1.8240795 1.8338879 1.8985629 1.8985629 1.9211424 :EIG00066: 1.9211424 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251047 0.282445 2.00000000 :BAN00027: 27 0.263142 0.309398 2.00000000 :BAN00028: 28 0.294328 0.341335 2.00000000 :BAN00029: 29 0.314191 0.374314 2.00000000 :BAN00030: 30 0.349248 0.414432 2.00000000 :BAN00031: 31 0.353614 0.463074 2.00000000 :BAN00032: 32 0.396322 0.470939 2.00000000 :BAN00033: 33 0.403057 0.485188 1.96455265 :BAN00034: 34 0.427787 0.515688 1.74931229 :BAN00035: 35 0.441877 0.567873 0.27604140 :BAN00036: 36 0.465483 0.631909 0.01009366 :BAN00037: 37 0.529196 0.673393 0.00000000 :BAN00038: 38 0.534121 0.737315 0.00000000 :BAN00039: 39 0.675752 0.800656 0.00000000 :BAN00040: 40 0.728068 0.839323 0.00000000 :BAN00041: 41 0.789244 0.889500 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2209 0.0310 2.1343 4.3333 0.0000 1.2467 1.2951 1.1667 2.5123 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1425 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.925228 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5004 0.2532 0.0646 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.650817 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280178 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770883 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719031129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318128566 Ry :2S 001: 2S -59.244410469 Ry :2PP001: 2P* -50.946411572 Ry :2P 001: 2P -50.029006972 Ry :3S 001: 3S -5.913784588 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.442 0.000 0.000 263.442 :1S 002: 1S -860.156817550 Ry :2S 002: 2S -108.289531252 Ry :2PP002: 2P* -96.646037133 Ry :2P 002: 2P -93.958759206 Ry :3S 002: 3S -13.047636497 Ry :3PP002: 3P* -9.136646109 Ry :3P 002: 3P -8.767634217 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255762542 Ry :2S 003: 2S -29.454252719 Ry :2PP003: 2P* -23.783491415 Ry :2P 003: 2P -23.512422237 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009613 0.000000 14883.069328 14889.078941 :RTO002: 2 39.349914 0.000000 34991.528214 35030.878128 :RTO003: 3 61.081986 0.000000 6037.129862 6098.211848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0784226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283841 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903567 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002814 :DIS : CHARGE DISTANCE ( 0.0010411 for atom 1 spin 1) 0.0004954 :BIG check (qbig,qrms,qtot) 0.347D-03 0.475D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01706 DISTAN 0.0001001 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003279 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 1.0371 Expected 0.0837 Next 0.0749 All 1.0461 :INFO : Bounds 0.368D-01 0.200D+00 0.134D+01 0.368D-01 :DIRM : MEMORY 8/8 RESCALE 4.129 RED 1.037 PRED 0.084 NEXT 0.075 :INFO : DMIXM and Projections 0.368D-01 0.749D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.742D-04 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.556D-03 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903198 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.865 0.000 0.000 -84.865 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.865 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.865000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.95907 *10**21 V / m**2 V20 TOT/SRF= 1.69660 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97953 0.00000 0.00000 -0.97953 0.00000 0.00000 0.00000 -0.97953 0.00000 0.00000 -0.97953 0.00000 0.00000 0.00000 1.95907 0.00000 0.00000 1.95907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66601 *10**21 V / m**2 V20 TOT/SRF= 2.30883 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33300 0.00000 0.00000 -1.33300 0.00000 0.00000 0.00000 -1.33300 0.00000 0.00000 -1.33300 0.00000 0.00000 0.00000 2.66601 0.00000 0.00000 2.66601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82016 *10**21 V / m**2 V20 TOT/SRF= -0.71028 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41008 0.00000 0.00000 0.41008 0.00000 0.00000 0.00000 0.41008 0.00000 0.00000 0.41008 0.00000 0.00000 0.00000 -0.82016 0.00000 0.00000 -0.82016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.265 0.000 0.000 -348.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339098E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339098E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935921E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935921E-02 :DEN : DENSITY INTEGRALS = -6541.723490 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66220 v5,v5c,v5x -0.74708 -0.08487 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99549 -0.76654 v5,v5c,v5x -1.76203 -0.99549 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250610 -3.4250610 -3.4185682 -3.4185682 -3.4185632 :EIG00006: -3.4171256 -2.4781425 -2.0547631 -2.0547631 -2.0546430 :EIG00011: -2.0546430 -2.0545887 -2.0537231 -2.0532955 -2.0532581 :EIG00016: -2.0524511 -2.0521914 -1.0824499 -1.0824499 -1.0812257 :EIG00021: -0.3961965 -0.2535277 0.0990987 0.2383535 0.2510459 :EIG00026: 0.2510459 0.3007659 0.3413349 0.3413349 0.4098869 :EIG00031: 0.4168184 0.4629460 0.4818534 0.4818534 0.5103997 :EIG00036: 0.6163917 0.6658319 0.6658319 0.7163477 0.7707652 :EIG00041: 0.8425206 0.8548143 0.8591683 0.8878185 0.8878185 :EIG00046: 0.9090827 1.1133619 1.1964816 1.1964816 1.2130371 :EIG00051: 1.2539277 1.2539277 1.4579431 1.4732311 1.4738820 :EIG00056: 1.4738820 1.4877060 1.5587368 1.6444353 1.6869844 :EIG00061: 1.8240799 1.8338890 1.8985649 1.8985649 1.9211436 :EIG00066: 1.9211436 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251046 0.282447 2.00000000 :BAN00027: 27 0.263143 0.309396 2.00000000 :BAN00028: 28 0.294328 0.341335 2.00000000 :BAN00029: 29 0.314190 0.374311 2.00000000 :BAN00030: 30 0.349246 0.414427 2.00000000 :BAN00031: 31 0.353612 0.463070 2.00000000 :BAN00032: 32 0.396320 0.470940 2.00000000 :BAN00033: 33 0.403053 0.485185 1.96455684 :BAN00034: 34 0.427784 0.515687 1.74931789 :BAN00035: 35 0.441873 0.567872 0.27604297 :BAN00036: 36 0.465484 0.631911 0.01008230 :BAN00037: 37 0.529193 0.673393 0.00000000 :BAN00038: 38 0.534118 0.737316 0.00000000 :BAN00039: 39 0.675754 0.800656 0.00000000 :BAN00040: 40 0.728070 0.839325 0.00000000 :BAN00041: 41 0.789245 0.889501 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2209 0.0310 2.1343 4.3333 0.0000 1.2467 1.2951 1.1667 2.5124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1425 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.924561 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.651202 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770920 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719034526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318135424 Ry :2S 001: 2S -59.244417395 Ry :2PP001: 2P* -50.946418483 Ry :2P 001: 2P -50.029013884 Ry :3S 001: 3S -5.913790132 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.389 0.000 0.000 263.389 :1S 002: 1S -860.156818351 Ry :2S 002: 2S -108.289530526 Ry :2PP002: 2P* -96.646036684 Ry :2P 002: 2P -93.958758720 Ry :3S 002: 3S -13.047633059 Ry :3PP002: 3P* -9.136642689 Ry :3P 002: 3P -8.767630766 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255762192 Ry :2S 003: 2S -29.454251293 Ry :2PP003: 2P* -23.783490095 Ry :2P 003: 2P -23.512420911 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009616 0.000000 14883.069275 14889.078891 :RTO002: 2 39.349840 0.000000 34991.528470 35030.878310 :RTO003: 3 61.081964 0.000000 6037.129865 6098.211829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903198 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002783 :DIS : CHARGE DISTANCE ( 0.0009939 for atom 1 spin 1) 0.0004731 :BIG check (qbig,qrms,qtot) 0.331D-03 0.454D-03 0.473D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01712 DISTAN 0.0000989 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003171 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9777 Expected 0.0749 Next 0.0774 All 0.9674 :INFO : Bounds 0.381D-01 0.200D+00 0.129D+01 0.381D-01 :DIRM : MEMORY 8/8 RESCALE 4.223 RED 0.978 PRED 0.075 NEXT 0.077 :INFO : DMIXM and Projections 0.381D-01 0.774D-01 :DIRP : |BROYD|= 0.182D-04 |PRATT|= 0.775D-04 ANGLE= 119.3 DEGREES :DIRB : |BROYD|= 0.556D-04 |PRATT|= 0.556D-03 ANGLE= 136.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.876 0.000 0.000 -84.876 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.876 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.876000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.95969 *10**21 V / m**2 V20 TOT/SRF= 1.69714 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97984 0.00000 0.00000 -0.97984 0.00000 0.00000 0.00000 -0.97984 0.00000 0.00000 -0.97984 0.00000 0.00000 0.00000 1.95969 0.00000 0.00000 1.95969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66620 *10**21 V / m**2 V20 TOT/SRF= 2.30900 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33310 0.00000 0.00000 -1.33310 0.00000 0.00000 0.00000 -1.33310 0.00000 0.00000 -1.33310 0.00000 0.00000 0.00000 2.66620 0.00000 0.00000 2.66620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82022 *10**21 V / m**2 V20 TOT/SRF= -0.71033 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41011 0.00000 0.00000 0.41011 0.00000 0.00000 0.00000 0.41011 0.00000 0.00000 0.41011 0.00000 0.00000 0.00000 -0.82022 0.00000 0.00000 -0.82022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.264 0.000 0.000 -348.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935912E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935912E-02 :DEN : DENSITY INTEGRALS = -6541.723543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66220 v5,v5c,v5x -0.74708 -0.08487 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99549 -0.76654 v5,v5c,v5x -1.76203 -0.99549 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250598 -3.4250598 -3.4185670 -3.4185670 -3.4185633 :EIG00006: -3.4171257 -2.4781431 -2.0547628 -2.0547628 -2.0546426 :EIG00011: -2.0546426 -2.0545884 -2.0537228 -2.0532952 -2.0532578 :EIG00016: -2.0524508 -2.0521911 -1.0824505 -1.0824505 -1.0812263 :EIG00021: -0.3961966 -0.2535278 0.0990987 0.2383540 0.2510461 :EIG00026: 0.2510461 0.3007668 0.3413350 0.3413350 0.4098870 :EIG00031: 0.4168185 0.4629472 0.4818536 0.4818536 0.5104009 :EIG00036: 0.6163914 0.6658320 0.6658320 0.7163475 0.7707654 :EIG00041: 0.8425202 0.8548145 0.8591679 0.8878181 0.8878181 :EIG00046: 0.9090826 1.1133615 1.1964816 1.1964816 1.2130371 :EIG00051: 1.2539276 1.2539276 1.4579430 1.4732309 1.4738818 :EIG00056: 1.4738818 1.4877060 1.5587368 1.6444353 1.6869840 :EIG00061: 1.8240796 1.8338887 1.8985648 1.8985648 1.9211433 :EIG00066: 1.9211433 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251046 0.282447 2.00000000 :BAN00027: 27 0.263143 0.309396 2.00000000 :BAN00028: 28 0.294328 0.341335 2.00000000 :BAN00029: 29 0.314191 0.374312 2.00000000 :BAN00030: 30 0.349246 0.414428 2.00000000 :BAN00031: 31 0.353612 0.463071 2.00000000 :BAN00032: 32 0.396320 0.470940 2.00000000 :BAN00033: 33 0.403054 0.485185 1.96455640 :BAN00034: 34 0.427784 0.515687 1.74931872 :BAN00035: 35 0.441874 0.567872 0.27604212 :BAN00036: 36 0.465484 0.631910 0.01008277 :BAN00037: 37 0.529193 0.673393 0.00000000 :BAN00038: 38 0.534118 0.737317 0.00000000 :BAN00039: 39 0.675754 0.800656 0.00000000 :BAN00040: 40 0.728070 0.839325 0.00000000 :BAN00041: 41 0.789245 0.889501 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2209 0.0310 2.1343 4.3333 0.0000 1.2468 1.2951 1.1667 2.5124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1425 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.924168 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.651172 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770924 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719016222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318134320 Ry :2S 001: 2S -59.244416124 Ry :2PP001: 2P* -50.946417222 Ry :2P 001: 2P -50.029012623 Ry :3S 001: 3S -5.913789296 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.387 0.000 0.000 263.387 :1S 002: 1S -860.156817421 Ry :2S 002: 2S -108.289529760 Ry :2PP002: 2P* -96.646035885 Ry :2P 002: 2P -93.958757926 Ry :3S 002: 3S -13.047632711 Ry :3PP002: 3P* -9.136642344 Ry :3P 002: 3P -8.767630429 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255763761 Ry :2S 003: 2S -29.454252552 Ry :2PP003: 2P* -23.783491393 Ry :2P 003: 2P -23.512422207 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009617 0.000000 14883.069292 14889.078909 :RTO002: 2 39.349839 0.000000 34991.528445 35030.878284 :RTO003: 3 61.081973 0.000000 6037.129872 6098.211845 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002789 :DIS : CHARGE DISTANCE ( 0.0009998 for atom 1 spin 1) 0.0004757 :BIG check (qbig,qrms,qtot) 0.333D-03 0.456D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01712 DISTAN 0.0000994 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003190 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 1.0056 Expected 0.0774 Next 0.0688 All 1.0061 :INFO : Bounds 0.378D-01 0.200D+00 0.145D+01 0.378D-01 :DIRM : MEMORY 8/8 RESCALE 4.323 RED 1.006 PRED 0.077 NEXT 0.069 :INFO : DMIXM and Projections 0.378D-01 0.688D-01 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.793D-04 ANGLE= 129.9 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.557D-03 ANGLE= 135.4 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903363 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.877 0.000 0.000 -84.877 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.877 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.877000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.96938 *10**21 V / m**2 V20 TOT/SRF= 1.70554 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98469 0.00000 0.00000 -0.98469 0.00000 0.00000 0.00000 -0.98469 0.00000 0.00000 -0.98469 0.00000 0.00000 0.00000 1.96938 0.00000 0.00000 1.96938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67000 *10**21 V / m**2 V20 TOT/SRF= 2.31229 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33500 0.00000 0.00000 -1.33500 0.00000 0.00000 0.00000 -1.33500 0.00000 0.00000 -1.33500 0.00000 0.00000 0.00000 2.67000 0.00000 0.00000 2.67000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82107 *10**21 V / m**2 V20 TOT/SRF= -0.71107 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41053 0.00000 0.00000 0.41053 0.00000 0.00000 0.00000 0.41053 0.00000 0.00000 0.41053 0.00000 0.00000 0.00000 -0.82107 0.00000 0.00000 -0.82107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.026 0.000 0.000 -348.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339474E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339474E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935648E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935648E-02 :DEN : DENSITY INTEGRALS = -6541.724435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99548 -0.76655 v5,v5c,v5x -1.76202 -0.99548 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250364 -3.4250364 -3.4185637 -3.4185435 -3.4185435 :EIG00006: -3.4171261 -2.4781597 -2.0547557 -2.0547557 -2.0546356 :EIG00011: -2.0546356 -2.0545815 -2.0537159 -2.0532877 -2.0532503 :EIG00016: -2.0524434 -2.0521836 -1.0824665 -1.0824665 -1.0812414 :EIG00021: -0.3961954 -0.2535259 0.0990990 0.2383662 0.2510496 :EIG00026: 0.2510496 0.3007871 0.3413383 0.3413383 0.4098885 :EIG00031: 0.4168217 0.4629717 0.4818581 0.4818581 0.5104249 :EIG00036: 0.6163814 0.6658326 0.6658326 0.7163439 0.7707698 :EIG00041: 0.8425072 0.8548201 0.8591576 0.8878088 0.8878088 :EIG00046: 0.9090825 1.1133534 1.1964835 1.1964835 1.2130359 :EIG00051: 1.2539264 1.2539264 1.4579419 1.4732281 1.4738783 :EIG00056: 1.4738783 1.4877060 1.5587388 1.6444339 1.6869730 :EIG00061: 1.8240742 1.8338841 1.8985620 1.8985620 1.9211377 :EIG00066: 1.9211377 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251050 0.282450 2.00000000 :BAN00027: 27 0.263153 0.309416 2.00000000 :BAN00028: 28 0.294334 0.341338 2.00000000 :BAN00029: 29 0.314202 0.374328 2.00000000 :BAN00030: 30 0.349257 0.414431 2.00000000 :BAN00031: 31 0.353618 0.463096 2.00000000 :BAN00032: 32 0.396330 0.470941 2.00000000 :BAN00033: 33 0.403065 0.485191 1.96454494 :BAN00034: 34 0.427789 0.515689 1.74933521 :BAN00035: 35 0.441881 0.567878 0.27603027 :BAN00036: 36 0.465489 0.631901 0.01008958 :BAN00037: 37 0.529206 0.673394 0.00000000 :BAN00038: 38 0.534132 0.737323 0.00000000 :BAN00039: 39 0.675756 0.800652 0.00000000 :BAN00040: 40 0.728062 0.839322 0.00000000 :BAN00041: 41 0.789240 0.889492 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2208 0.0310 2.1343 4.3333 0.0000 1.2468 1.2949 1.1667 2.5124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1424 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.916755 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5004 0.2532 0.0646 0.3723 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.650642 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280215 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770991 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718633742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318118973 Ry :2S 001: 2S -59.244396366 Ry :2PP001: 2P* -50.946397909 Ry :2P 001: 2P -50.028993272 Ry :3S 001: 3S -5.913773176 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.247 0.000 0.000 263.247 :1S 002: 1S -860.156801702 Ry :2S 002: 2S -108.289516768 Ry :2PP002: 2P* -96.646022404 Ry :2P 002: 2P -93.958744508 Ry :3S 002: 3S -13.047625100 Ry :3PP002: 3P* -9.136634775 Ry :3P 002: 3P -8.767622955 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255798032 Ry :2S 003: 2S -29.454280651 Ry :2PP003: 2P* -23.783520245 Ry :2P 003: 2P -23.512451010 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009611 0.000000 14883.069692 14889.079304 :RTO002: 2 39.349782 0.000000 34991.528011 35030.877793 :RTO003: 3 61.082169 0.000000 6037.130006 6098.212175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903582 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903363 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011088 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000519 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003016 :DIS : CHARGE DISTANCE ( 0.0011088 for atom 1 spin 1) 0.0005246 :BIG check (qbig,qrms,qtot) 0.370D-03 0.506D-03 0.525D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01701 DISTAN 0.0001121 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003573 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 1.1237 Expected 0.0688 Next 0.0612 All 1.1203 :INFO : Bounds 0.338D-01 0.200D+00 0.163D+01 0.338D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 1.124 PRED 0.069 NEXT 0.061 :INFO : DMIXM and Projections 0.338D-01 0.612D-01 :DIRP : |BROYD|= 0.871D-04 |PRATT|= 0.819D-04 ANGLE= 143.5 DEGREES :DIRB : |BROYD|= 0.323D-03 |PRATT|= 0.557D-03 ANGLE= 137.0 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903439 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.779 0.000 0.000 -84.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.97151 *10**21 V / m**2 V20 TOT/SRF= 1.70738 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98576 0.00000 0.00000 -0.98576 0.00000 0.00000 0.00000 -0.98576 0.00000 0.00000 -0.98576 0.00000 0.00000 0.00000 1.97151 0.00000 0.00000 1.97151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67099 *10**21 V / m**2 V20 TOT/SRF= 2.31315 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33550 0.00000 0.00000 -1.33550 0.00000 0.00000 0.00000 -1.33550 0.00000 0.00000 -1.33550 0.00000 0.00000 0.00000 2.67099 0.00000 0.00000 2.67099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82116 *10**21 V / m**2 V20 TOT/SRF= -0.71115 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41058 0.00000 0.00000 0.41058 0.00000 0.00000 0.00000 0.41058 0.00000 0.00000 0.41058 0.00000 0.00000 0.00000 -0.82116 0.00000 0.00000 -0.82116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.909 0.000 0.000 -347.909 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162715E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339544E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935666E-02 :DEN : DENSITY INTEGRALS = -6541.724758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74709 -0.08489 -0.66220 v5,v5c,v5x -0.74709 -0.08489 -0.66220 :VZERY:v0,v0c,v0x -1.76202 -0.99547 -0.76655 v5,v5c,v5x -1.76202 -0.99547 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250297 -3.4250297 -3.4185625 -3.4185368 -3.4185368 :EIG00006: -3.4171249 -2.4781650 -2.0547525 -2.0547525 -2.0546323 :EIG00011: -2.0546323 -2.0545784 -2.0537127 -2.0532843 -2.0532469 :EIG00016: -2.0524400 -2.0521802 -1.0824717 -1.0824717 -1.0812460 :EIG00021: -0.3961940 -0.2535241 0.0990993 0.2383698 0.2510516 :EIG00026: 0.2510516 0.3007927 0.3413403 0.3413403 0.4098900 :EIG00031: 0.4168238 0.4629785 0.4818601 0.4818601 0.5104315 :EIG00036: 0.6163784 0.6658336 0.6658336 0.7163435 0.7707717 :EIG00041: 0.8425028 0.8548223 0.8591544 0.8878058 0.8878058 :EIG00046: 0.9090833 1.1133518 1.1964845 1.1964845 1.2130359 :EIG00051: 1.2539265 1.2539265 1.4579421 1.4732282 1.4738777 :EIG00056: 1.4738777 1.4877062 1.5587400 1.6444340 1.6869699 :EIG00061: 1.8240735 1.8338832 1.8985613 1.8985613 1.9211368 :EIG00066: 1.9211368 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251052 0.282452 2.00000000 :BAN00027: 27 0.263156 0.309421 2.00000000 :BAN00028: 28 0.294336 0.341340 2.00000000 :BAN00029: 29 0.314205 0.374332 2.00000000 :BAN00030: 30 0.349260 0.414433 2.00000000 :BAN00031: 31 0.353620 0.463103 2.00000000 :BAN00032: 32 0.396333 0.470942 2.00000000 :BAN00033: 33 0.403069 0.485193 1.96454198 :BAN00034: 34 0.427791 0.515690 1.74933788 :BAN00035: 35 0.441884 0.567880 0.27602828 :BAN00036: 36 0.465491 0.631899 0.01009185 :BAN00037: 37 0.529210 0.673395 0.00000000 :BAN00038: 38 0.534136 0.737325 0.00000000 :BAN00039: 39 0.675757 0.800651 0.00000000 :BAN00040: 40 0.728059 0.839321 0.00000000 :BAN00041: 41 0.789239 0.889490 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2208 0.0310 2.1343 4.3333 0.0000 1.2468 1.2949 1.1666 2.5124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1424 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.915075 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5004 0.2532 0.0646 0.3723 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.650474 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718480237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318114882 Ry :2S 001: 2S -59.244390816 Ry :2PP001: 2P* -50.946392524 Ry :2P 001: 2P -50.028987872 Ry :3S 001: 3S -5.913768177 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.175 0.000 0.000 263.175 :1S 002: 1S -860.156798380 Ry :2S 002: 2S -108.289513632 Ry :2PP002: 2P* -96.646019255 Ry :2P 002: 2P -93.958741362 Ry :3S 002: 3S -13.047621706 Ry :3PP002: 3P* -9.136631387 Ry :3P 002: 3P -8.767619566 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255804402 Ry :2S 003: 2S -29.454287119 Ry :2PP003: 2P* -23.783526714 Ry :2P 003: 2P -23.512457478 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009611 0.000000 14883.069734 14889.079345 :RTO002: 2 39.349733 0.000000 34991.527958 35030.877691 :RTO003: 3 61.082221 0.000000 6037.130014 6098.212235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1282845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903439 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003136 :DIS : CHARGE DISTANCE ( 0.0011400 for atom 1 spin 1) 0.0005386 :BIG check (qbig,qrms,qtot) 0.380D-03 0.520D-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 10.01700 DISTAN 0.0001159 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003679 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 1.0315 Expected 0.0612 Next 0.0599 All 1.0296 :INFO : Bounds 0.328D-01 0.200D+00 0.167D+01 0.328D-01 :DIRM : MEMORY 8/8 RESCALE 4.561 RED 1.032 PRED 0.061 NEXT 0.060 :INFO : DMIXM and Projections 0.328D-01 0.599D-01 :DIRP : |BROYD|= 0.913D-04 |PRATT|= 0.845D-04 ANGLE= 42.6 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.557D-03 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.734 0.000 0.000 -84.734 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.734 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.734000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.97104 *10**21 V / m**2 V20 TOT/SRF= 1.70697 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98552 0.00000 0.00000 -0.98552 0.00000 0.00000 0.00000 -0.98552 0.00000 0.00000 -0.98552 0.00000 0.00000 0.00000 1.97104 0.00000 0.00000 1.97104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67018 *10**21 V / m**2 V20 TOT/SRF= 2.31245 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33509 0.00000 0.00000 -1.33509 0.00000 0.00000 0.00000 -1.33509 0.00000 0.00000 -1.33509 0.00000 0.00000 0.00000 2.67018 0.00000 0.00000 2.67018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82133 *10**21 V / m**2 V20 TOT/SRF= -0.71129 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41067 0.00000 0.00000 0.41067 0.00000 0.00000 0.00000 0.41067 0.00000 0.00000 0.41067 0.00000 0.00000 0.00000 -0.82133 0.00000 0.00000 -0.82133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.029 0.000 0.000 -348.029 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935702E-02 :DEN : DENSITY INTEGRALS = -6541.724527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99548 -0.76655 v5,v5c,v5x -1.76202 -0.99548 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250346 -3.4250346 -3.4185638 -3.4185417 -3.4185417 :EIG00006: -3.4171262 -2.4781605 -2.0547552 -2.0547552 -2.0546351 :EIG00011: -2.0546351 -2.0545811 -2.0537154 -2.0532873 -2.0532499 :EIG00016: -2.0524430 -2.0521833 -1.0824671 -1.0824671 -1.0812422 :EIG00021: -0.3961955 -0.2535260 0.0990990 0.2383668 0.2510497 :EIG00026: 0.2510497 0.3007883 0.3413384 0.3413384 0.4098887 :EIG00031: 0.4168218 0.4629734 0.4818583 0.4818583 0.5104266 :EIG00036: 0.6163814 0.6658329 0.6658329 0.7163436 0.7707702 :EIG00041: 0.8425071 0.8548203 0.8591573 0.8878085 0.8878085 :EIG00046: 0.9090823 1.1133530 1.1964835 1.1964835 1.2130361 :EIG00051: 1.2539264 1.2539264 1.4579418 1.4732280 1.4738783 :EIG00056: 1.4738783 1.4877058 1.5587389 1.6444340 1.6869730 :EIG00061: 1.8240734 1.8338833 1.8985620 1.8985620 1.9211372 :EIG00066: 1.9211372 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251050 0.282451 2.00000000 :BAN00027: 27 0.263153 0.309417 2.00000000 :BAN00028: 28 0.294334 0.341338 2.00000000 :BAN00029: 29 0.314202 0.374329 2.00000000 :BAN00030: 30 0.349258 0.414431 2.00000000 :BAN00031: 31 0.353618 0.463098 2.00000000 :BAN00032: 32 0.396331 0.470942 2.00000000 :BAN00033: 33 0.403066 0.485191 1.96454461 :BAN00034: 34 0.427790 0.515689 1.74933650 :BAN00035: 35 0.441882 0.567879 0.27602869 :BAN00036: 36 0.465489 0.631901 0.01009020 :BAN00037: 37 0.529207 0.673394 0.00000000 :BAN00038: 38 0.534132 0.737324 0.00000000 :BAN00039: 39 0.675756 0.800652 0.00000000 :BAN00040: 40 0.728062 0.839322 0.00000000 :BAN00041: 41 0.789240 0.889492 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2208 0.0310 2.1343 4.3333 0.0000 1.2468 1.2949 1.1667 2.5124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1424 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.916171 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5004 0.2532 0.0646 0.3723 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.650627 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280216 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771004 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718607874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318115960 Ry :2S 001: 2S -59.244393425 Ry :2PP001: 2P* -50.946394922 Ry :2P 001: 2P -50.028990289 Ry :3S 001: 3S -5.913771942 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.241 0.000 0.000 263.241 :1S 002: 1S -860.156800330 Ry :2S 002: 2S -108.289515499 Ry :2PP002: 2P* -96.646021102 Ry :2P 002: 2P -93.958743211 Ry :3S 002: 3S -13.047624599 Ry :3PP002: 3P* -9.136634287 Ry :3P 002: 3P -8.767622486 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255802077 Ry :2S 003: 2S -29.454283462 Ry :2PP003: 2P* -23.783523202 Ry :2P 003: 2P -23.512453958 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009615 0.000000 14883.069711 14889.079326 :RTO002: 2 39.349788 0.000000 34991.527992 35030.877779 :RTO003: 3 61.082186 0.000000 6037.130028 6098.212213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802162 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003016 :DIS : CHARGE DISTANCE ( 0.0011168 for atom 1 spin 1) 0.0005286 :BIG check (qbig,qrms,qtot) 0.372D-03 0.509D-03 0.529D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01700 DISTAN 0.0001125 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003596 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9740 Expected 0.0599 Next 0.0610 All 0.9773 :INFO : Bounds 0.336D-01 0.200D+00 0.164D+01 0.336D-01 :DIRM : MEMORY 8/8 RESCALE 4.689 RED 0.974 PRED 0.060 NEXT 0.061 :INFO : DMIXM and Projections 0.336D-01 0.610D-01 :DIRP : |BROYD|= 0.637D-04 |PRATT|= 0.862D-04 ANGLE= 115.0 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.558D-03 ANGLE= 118.1 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293703 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.788 0.000 0.000 -84.788 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.788 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.788000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.97006 *10**21 V / m**2 V20 TOT/SRF= 1.70612 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98503 0.00000 0.00000 -0.98503 0.00000 0.00000 0.00000 -0.98503 0.00000 0.00000 -0.98503 0.00000 0.00000 0.00000 1.97006 0.00000 0.00000 1.97006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67044 *10**21 V / m**2 V20 TOT/SRF= 2.31267 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33522 0.00000 0.00000 -1.33522 0.00000 0.00000 0.00000 -1.33522 0.00000 0.00000 -1.33522 0.00000 0.00000 0.00000 2.67044 0.00000 0.00000 2.67044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82111 *10**21 V / m**2 V20 TOT/SRF= -0.71110 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41055 0.00000 0.00000 0.41055 0.00000 0.00000 0.00000 0.41055 0.00000 0.00000 0.41055 0.00000 0.00000 0.00000 -0.82111 0.00000 0.00000 -0.82111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.020 0.000 0.000 -348.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339525E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935502E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935502E-02 :DEN : DENSITY INTEGRALS = -6541.724458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99548 -0.76655 v5,v5c,v5x -1.76202 -0.99548 -0.76655 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250340 -3.4250340 -3.4185643 -3.4185411 -3.4185411 :EIG00006: -3.4171267 -2.4781611 -2.0547559 -2.0547559 -2.0546358 :EIG00011: -2.0546358 -2.0545818 -2.0537162 -2.0532879 -2.0532505 :EIG00016: -2.0524436 -2.0521839 -1.0824678 -1.0824678 -1.0812428 :EIG00021: -0.3961958 -0.2535265 0.0990989 0.2383676 0.2510494 :EIG00026: 0.2510494 0.3007894 0.3413381 0.3413381 0.4098882 :EIG00031: 0.4168214 0.4629744 0.4818582 0.4818582 0.5104274 :EIG00036: 0.6163800 0.6658320 0.6658320 0.7163432 0.7707698 :EIG00041: 0.8425059 0.8548205 0.8591565 0.8878080 0.8878080 :EIG00046: 0.9090820 1.1133521 1.1964835 1.1964835 1.2130355 :EIG00051: 1.2539259 1.2539259 1.4579415 1.4732271 1.4738775 :EIG00056: 1.4738775 1.4877059 1.5587385 1.6444334 1.6869714 :EIG00061: 1.8240733 1.8338837 1.8985616 1.8985616 1.9211367 :EIG00066: 1.9211367 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251049 0.282450 2.00000000 :BAN00027: 27 0.263154 0.309418 2.00000000 :BAN00028: 28 0.294334 0.341338 2.00000000 :BAN00029: 29 0.314203 0.374329 2.00000000 :BAN00030: 30 0.349258 0.414431 2.00000000 :BAN00031: 31 0.353618 0.463099 2.00000000 :BAN00032: 32 0.396331 0.470941 2.00000000 :BAN00033: 33 0.403066 0.485191 1.96454322 :BAN00034: 34 0.427789 0.515688 1.74933790 :BAN00035: 35 0.441882 0.567878 0.27602877 :BAN00036: 36 0.465489 0.631900 0.01009010 :BAN00037: 37 0.529207 0.673393 0.00000000 :BAN00038: 38 0.534133 0.737324 0.00000000 :BAN00039: 39 0.675756 0.800651 0.00000000 :BAN00040: 40 0.728061 0.839321 0.00000000 :BAN00041: 41 0.789239 0.889491 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2208 0.0310 2.1343 4.3333 0.0000 1.2468 1.2949 1.1667 2.5124 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2525 6.1424 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.915834 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5004 0.2532 0.0646 0.3723 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.650594 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2861 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718624454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318118088 Ry :2S 001: 2S -59.244395015 Ry :2PP001: 2P* -50.946396615 Ry :2P 001: 2P -50.028991973 Ry :3S 001: 3S -5.913771762 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.250 0.000 0.000 263.250 :1S 002: 1S -860.156799918 Ry :2S 002: 2S -108.289515649 Ry :2PP002: 2P* -96.646021162 Ry :2P 002: 2P -93.958743282 Ry :3S 002: 3S -13.047625308 Ry :3PP002: 3P* -9.136634983 Ry :3P 002: 3P -8.767623184 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255802753 Ry :2S 003: 2S -29.454283959 Ry :2PP003: 2P* -23.783523717 Ry :2P 003: 2P -23.512454472 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009607 0.000000 14883.069783 14889.079391 :RTO002: 2 39.349793 0.000000 34991.527921 35030.877714 :RTO003: 3 61.082189 0.000000 6037.130033 6098.212222 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785359 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293703 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000534 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003017 :DIS : CHARGE DISTANCE ( 0.0011203 for atom 1 spin 1) 0.0005298 :BIG check (qbig,qrms,qtot) 0.373D-03 0.511D-03 0.530D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01699 DISTAN 0.0001138 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003619 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0090 Expected 0.0610 Next 0.1954 All 1.0066 :INFO : Bounds 0.333D-01 0.200D+00 0.512D+00 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 5.484 RED 1.009 PRED 0.061 NEXT 0.195 :INFO : DMIXM and Projections 0.333D-01 0.195D+00 :DIRP : |BROYD|= 0.349D-02 |PRATT|= 0.101D-03 ANGLE= 36.7 DEGREES :DIRB : |BROYD|= 0.108D-01 |PRATT|= 0.560D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292604 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901246 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.999921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.770 0.000 0.000 -84.770 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.770 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.770000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.90170 *10**21 V / m**2 V20 TOT/SRF= 1.64692 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95085 0.00000 0.00000 -0.95085 0.00000 0.00000 0.00000 -0.95085 0.00000 0.00000 -0.95085 0.00000 0.00000 0.00000 1.90170 0.00000 0.00000 1.90170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63778 *10**21 V / m**2 V20 TOT/SRF= 2.28439 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31889 0.00000 0.00000 -1.31889 0.00000 0.00000 0.00000 -1.31889 0.00000 0.00000 -1.31889 0.00000 0.00000 0.00000 2.63778 0.00000 0.00000 2.63778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81808 *10**21 V / m**2 V20 TOT/SRF= -0.70848 -0.04050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40904 0.00000 0.00000 0.40904 0.00000 0.00000 0.00000 0.40904 0.00000 0.00000 0.40904 0.00000 0.00000 0.00000 -0.81808 0.00000 0.00000 -0.81808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.734 0.000 0.000 -350.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936960E-02 :DEN : DENSITY INTEGRALS = -6541.714934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74700 -0.08478 -0.66222 v5,v5c,v5x -0.74700 -0.08478 -0.66222 :VZERY:v0,v0c,v0x -1.76208 -0.99557 -0.76651 v5,v5c,v5x -1.76208 -0.99557 -0.76651 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252471 -3.4252471 -3.4187551 -3.4187551 -3.4185937 :EIG00006: -3.4171561 -2.4780111 -2.0548356 -2.0548356 -2.0547155 :EIG00011: -2.0547155 -2.0546594 -2.0537939 -2.0533743 -2.0533369 :EIG00016: -2.0525295 -2.0522698 -1.0823193 -1.0823193 -1.0811097 :EIG00021: -0.3962212 -0.2535619 0.0990962 0.2382583 0.2509984 :EIG00026: 0.2509984 0.3006116 0.3412900 0.3412900 0.4098509 :EIG00031: 0.4167643 0.4627570 0.4818028 0.4818028 0.5102144 :EIG00036: 0.6164687 0.6658098 0.6658098 0.7163645 0.7707227 :EIG00041: 0.8426313 0.8547602 0.8592495 0.8878938 0.8878938 :EIG00046: 0.9090657 1.1134086 1.1964607 1.1964607 1.2130416 :EIG00051: 1.2539327 1.2539327 1.4579459 1.4732370 1.4739014 :EIG00056: 1.4739014 1.4877021 1.5587092 1.6444361 1.6870669 :EIG00061: 1.8241025 1.8339159 1.8985878 1.8985878 1.9211720 :EIG00066: 1.9211720 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250998 0.282407 2.00000000 :BAN00027: 27 0.263065 0.309248 2.00000000 :BAN00028: 28 0.294275 0.341290 2.00000000 :BAN00029: 29 0.314106 0.374185 2.00000000 :BAN00030: 30 0.349157 0.414374 2.00000000 :BAN00031: 31 0.353558 0.462881 2.00000000 :BAN00032: 32 0.396233 0.470928 2.00000000 :BAN00033: 33 0.402949 0.485130 1.96464147 :BAN00034: 34 0.427726 0.515651 1.74923871 :BAN00035: 35 0.441795 0.567814 0.27611404 :BAN00036: 36 0.465439 0.631980 0.01000577 :BAN00037: 37 0.529082 0.673374 0.00000000 :BAN00038: 38 0.534006 0.737261 0.00000000 :BAN00039: 39 0.675731 0.800678 0.00000000 :BAN00040: 40 0.728135 0.839348 0.00000000 :BAN00041: 41 0.789279 0.889567 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2218 0.0310 2.1343 4.3332 0.0000 1.2467 1.2959 1.1671 2.5121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1434 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.972776 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5002 0.2532 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.656395 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0530 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2646 0.2858 0.3347 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770668 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722889903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9394567486 = 26.2682289392 sum_i Sigma_oo(i)*n(i)/2= 82.5114641266 *n/2= 82.5641554703 :EORB -0.679818232774 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318256522 Ry :2S 001: 2S -59.244577150 Ry :2PP001: 2P* -50.946573939 Ry :2P 001: 2P -50.029169705 Ry :3S 001: 3S -5.913930097 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.830 0.000 0.000 264.830 :1S 002: 1S -860.156916292 Ry :2S 002: 2S -108.289616686 Ry :2PP002: 2P* -96.646124511 Ry :2P 002: 2P -93.958846331 Ry :3S 002: 3S -13.047710168 Ry :3PP002: 3P* -9.136719646 Ry :3P 002: 3P -8.767707555 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255596306 Ry :2S 003: 2S -29.454085402 Ry :2PP003: 2P* -23.783323839 Ry :2P 003: 2P -23.512254687 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009622 0.000000 14883.067810 14889.077432 :RTO002: 2 39.350820 0.000000 34991.530775 35030.881595 :RTO003: 3 61.080619 0.000000 6037.129580 6098.210200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902404 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292604 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901246 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001546 :DIS : CHARGE DISTANCE ( 0.0001546 for atom 3 spin 1) 0.0001372 :BIG check (qbig,qrms,qtot) 0.515D-04 0.977D-04 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01760 DISTAN 0.0000700 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000542 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.4479 Expected 0.1954 Next 0.9966 All 0.1766 :INFO : Bounds 0.667D-01 0.200D+00 0.100D+00 0.667D-01 :DIRM : MEMORY 8/8 RESCALE 4.723 RED 0.448 PRED 0.195 NEXT 0.997 :INFO : DMIXM and Projections 0.667D-01 0.997D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.107D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.197D-03 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15497.000161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.904 0.000 0.000 -85.904 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.904 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.904000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.90275 *10**21 V / m**2 V20 TOT/SRF= 1.64783 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95137 0.00000 0.00000 -0.95137 0.00000 0.00000 0.00000 -0.95137 0.00000 0.00000 -0.95137 0.00000 0.00000 0.00000 1.90275 0.00000 0.00000 1.90275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63842 *10**21 V / m**2 V20 TOT/SRF= 2.28494 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31921 0.00000 0.00000 -1.31921 0.00000 0.00000 0.00000 -1.31921 0.00000 0.00000 -1.31921 0.00000 0.00000 0.00000 2.63842 0.00000 0.00000 2.63842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81814 *10**21 V / m**2 V20 TOT/SRF= -0.70853 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40907 0.00000 0.00000 0.40907 0.00000 0.00000 0.00000 0.40907 0.00000 0.00000 0.40907 0.00000 0.00000 0.00000 -0.81814 0.00000 0.00000 -0.81814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.478 0.000 0.000 -350.478 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154830E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336667E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336667E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936515E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936515E-02 :DEN : DENSITY INTEGRALS = -6541.714538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74700 -0.08478 -0.66222 v5,v5c,v5x -0.74700 -0.08478 -0.66222 :VZERY:v0,v0c,v0x -1.76208 -0.99557 -0.76651 v5,v5c,v5x -1.76208 -0.99557 -0.76651 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252540 -3.4252540 -3.4187620 -3.4187620 -3.4185937 :EIG00006: -3.4171561 -2.4780209 -2.0548335 -2.0548335 -2.0547134 :EIG00011: -2.0547134 -2.0546573 -2.0537918 -2.0533722 -2.0533348 :EIG00016: -2.0525275 -2.0522678 -1.0823280 -1.0823280 -1.0811194 :EIG00021: -0.3962212 -0.2535616 0.0990945 0.2382549 0.2509972 :EIG00026: 0.2509972 0.3006062 0.3412893 0.3412893 0.4098494 :EIG00031: 0.4167634 0.4627504 0.4818008 0.4818008 0.5102074 :EIG00036: 0.6164643 0.6658076 0.6658076 0.7163627 0.7707208 :EIG00041: 0.8426252 0.8547572 0.8592430 0.8878879 0.8878879 :EIG00046: 0.9090650 1.1134058 1.1964588 1.1964588 1.2130390 :EIG00051: 1.2539313 1.2539313 1.4579445 1.4732363 1.4738991 :EIG00056: 1.4738991 1.4876998 1.5587066 1.6444340 1.6870614 :EIG00061: 1.8241007 1.8339123 1.8985848 1.8985848 1.9211687 :EIG00066: 1.9211687 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250997 0.282405 2.00000000 :BAN00027: 27 0.263063 0.309243 2.00000000 :BAN00028: 28 0.294273 0.341289 2.00000000 :BAN00029: 29 0.314103 0.374181 2.00000000 :BAN00030: 30 0.349154 0.414373 2.00000000 :BAN00031: 31 0.353556 0.462874 2.00000000 :BAN00032: 32 0.396230 0.470925 2.00000000 :BAN00033: 33 0.402946 0.485128 1.96464215 :BAN00034: 34 0.427723 0.515649 1.74923320 :BAN00035: 35 0.441792 0.567811 0.27612052 :BAN00036: 36 0.465437 0.631975 0.01000413 :BAN00037: 37 0.529078 0.673371 0.00000000 :BAN00038: 38 0.534002 0.737259 0.00000000 :BAN00039: 39 0.675729 0.800675 0.00000000 :BAN00040: 40 0.728130 0.839344 0.00000000 :BAN00041: 41 0.789276 0.889562 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56653 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2248 0.0310 2.1342 4.3331 0.0000 1.2489 1.3033 1.1677 2.5049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3978 0.2526 6.1464 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.253399 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2786 1.4997 0.2531 0.0645 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.692948 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2927 0.0100 1.9739 3.9448 0.0000 0.0530 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.0999 0.2644 0.2851 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.782122 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725463514 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318263042 Ry :2S 001: 2S -59.244583765 Ry :2PP001: 2P* -50.946580570 Ry :2P 001: 2P -50.029176334 Ry :3S 001: 3S -5.913934921 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.682 0.000 0.000 264.682 :1S 002: 1S -860.156912410 Ry :2S 002: 2S -108.289613165 Ry :2PP002: 2P* -96.646120908 Ry :2P 002: 2P -93.958842739 Ry :3S 002: 3S -13.047707959 Ry :3PP002: 3P* -9.136717459 Ry :3P 002: 3P -8.767705397 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255621416 Ry :2S 003: 2S -29.454104967 Ry :2PP003: 2P* -23.783344067 Ry :2P 003: 2P -23.512274872 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008300 0.000000 14883.068111 14889.076410 :RTO002: 2 39.345852 0.000000 34991.530599 35030.876451 :RTO003: 3 61.079487 0.000000 6037.129685 6098.209172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0741515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1320057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2788776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006896 :DIS : CHARGE DISTANCE ( 0.0020414 for atom 1 spin 1) 0.0011762 :BIG check (qbig,qrms,qtot) 0.680D-03 0.971D-03 0.118D-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 10.01753 DISTAN 0.0002628 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0006970 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 9.4668 Expected 0.9966 Next 0.0790 All 10.9881 :INFO : Bounds 0.333D-01 0.200D+00 0.127D+01 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 4.682 RED 9.467 PRED 0.997 NEXT 0.079 :INFO : DMIXM and Projections 0.333D-01 0.790D-01 :DIRP : |BROYD|= 0.666D-03 |PRATT|= 0.200D-03 ANGLE= 41.4 DEGREES :DIRB : |BROYD|= 0.243D-02 |PRATT|= 0.108D-02 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901724 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.796 0.000 0.000 -85.796 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.796 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.796000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.91917 *10**21 V / m**2 V20 TOT/SRF= 1.66205 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95958 0.00000 0.00000 -0.95958 0.00000 0.00000 0.00000 -0.95958 0.00000 0.00000 -0.95958 0.00000 0.00000 0.00000 1.91917 0.00000 0.00000 1.91917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64569 *10**21 V / m**2 V20 TOT/SRF= 2.29123 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32284 0.00000 0.00000 -1.32284 0.00000 0.00000 0.00000 -1.32284 0.00000 0.00000 -1.32284 0.00000 0.00000 0.00000 2.64569 0.00000 0.00000 2.64569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.81898 *10**21 V / m**2 V20 TOT/SRF= -0.70926 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40949 0.00000 0.00000 0.40949 0.00000 0.00000 0.00000 0.40949 0.00000 0.00000 0.40949 0.00000 0.00000 0.00000 -0.81898 0.00000 0.00000 -0.81898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.922 0.000 0.000 -349.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337389E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936486E-02 :DEN : DENSITY INTEGRALS = -6541.716882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08481 -0.08481 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74702 -0.08481 -0.66221 v5,v5c,v5x -0.74702 -0.08481 -0.66221 :VZERY:v0,v0c,v0x -1.76207 -0.99555 -0.76652 v5,v5c,v5x -1.76207 -0.99555 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251988 -3.4251988 -3.4187066 -3.4187066 -3.4185865 :EIG00006: -3.4171489 -2.4780524 -2.0548175 -2.0548175 -2.0546975 :EIG00011: -2.0546975 -2.0546418 -2.0537763 -2.0533547 -2.0533174 :EIG00016: -2.0525101 -2.0522504 -1.0823597 -1.0823597 -1.0811467 :EIG00021: -0.3962152 -0.2535535 0.0990960 0.2382836 0.2510105 :EIG00026: 0.2510105 0.3006526 0.3413015 0.3413015 0.4098592 :EIG00031: 0.4167778 0.4628067 0.4818156 0.4818156 0.5102628 :EIG00036: 0.6164448 0.6658137 0.6658137 0.7163585 0.7707328 :EIG00041: 0.8425977 0.8547736 0.8592236 0.8878702 0.8878702 :EIG00046: 0.9090696 1.1133936 1.1964653 1.1964653 1.2130385 :EIG00051: 1.2539306 1.2539306 1.4579443 1.4732344 1.4738947 :EIG00056: 1.4738947 1.4877020 1.5587152 1.6444345 1.6870410 :EIG00061: 1.8240948 1.8339069 1.8985802 1.8985802 1.9211622 :EIG00066: 1.9211622 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251010 0.282416 2.00000000 :BAN00027: 27 0.263086 0.309287 2.00000000 :BAN00028: 28 0.294288 0.341302 2.00000000 :BAN00029: 29 0.314126 0.374218 2.00000000 :BAN00030: 30 0.349181 0.414387 2.00000000 :BAN00031: 31 0.353573 0.462931 2.00000000 :BAN00032: 32 0.396255 0.470930 2.00000000 :BAN00033: 33 0.402977 0.485144 1.96461665 :BAN00034: 34 0.427740 0.515658 1.74926018 :BAN00035: 35 0.441815 0.567828 0.27609658 :BAN00036: 36 0.465450 0.631958 0.01002659 :BAN00037: 37 0.529111 0.673377 0.00000000 :BAN00038: 38 0.534035 0.737275 0.00000000 :BAN00039: 39 0.675736 0.800670 0.00000000 :BAN00040: 40 0.728114 0.839340 0.00000000 :BAN00041: 41 0.789268 0.889546 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56655 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2246 0.0310 2.1342 4.3331 0.0000 1.2489 1.3031 1.1675 2.5050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3978 0.2526 6.1462 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.238482 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512010.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2786 1.4997 0.2531 0.0645 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.691444 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2644 0.2851 0.3343 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.782209 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724398567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318226745 Ry :2S 001: 2S -59.244537126 Ry :2PP001: 2P* -50.946535063 Ry :2P 001: 2P -50.029130731 Ry :3S 001: 3S -5.913894163 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.353 0.000 0.000 264.353 :1S 002: 1S -860.156889733 Ry :2S 002: 2S -108.289593468 Ry :2PP002: 2P* -96.646100774 Ry :2P 002: 2P -93.958822661 Ry :3S 002: 3S -13.047690940 Ry :3PP002: 3P* -9.136700473 Ry :3P 002: 3P -8.767688456 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255659477 Ry :2S 003: 2S -29.454143500 Ry :2PP003: 2P* -23.783382630 Ry :2P 003: 2P -23.512313431 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008289 0.000000 14883.068439 14889.076728 :RTO002: 2 39.345680 0.000000 34991.530058 35030.875738 :RTO003: 3 61.079811 0.000000 6037.129745 6098.209556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0744777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1317537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901724 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005596 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006105 :DIS : CHARGE DISTANCE ( 0.0017995 for atom 1 spin 1) 0.0010657 :BIG check (qbig,qrms,qtot) 0.600D-03 0.865D-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 10.01742 DISTAN 0.0002363 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0006160 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.8915 Expected 0.0790 Next 0.0753 All 0.8843 :INFO : Bounds 0.377D-01 0.200D+00 0.133D+01 0.377D-01 :DIRM : MEMORY 8/8 RESCALE 4.635 RED 0.891 PRED 0.079 NEXT 0.075 :INFO : DMIXM and Projections 0.377D-01 0.753D-01 :DIRP : |BROYD|= 0.324D-03 |PRATT|= 0.201D-03 ANGLE= 137.8 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.108D-02 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986930 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 85.569 0.000 0.000 -85.569 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.569 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.90695 *10**21 V / m**2 V20 TOT/SRF= 1.65146 -0.02492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95347 0.00000 0.00000 -0.95347 0.00000 0.00000 0.00000 -0.95347 0.00000 0.00000 -0.95347 0.00000 0.00000 0.00000 1.90695 0.00000 0.00000 1.90695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64292 *10**21 V / m**2 V20 TOT/SRF= 2.28883 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32146 0.00000 0.00000 -1.32146 0.00000 0.00000 0.00000 -1.32146 0.00000 0.00000 -1.32146 0.00000 0.00000 0.00000 2.64292 0.00000 0.00000 2.64292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.81765 *10**21 V / m**2 V20 TOT/SRF= -0.70810 -0.04048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40882 0.00000 0.00000 0.40882 0.00000 0.00000 0.00000 0.40882 0.00000 0.00000 0.40882 0.00000 0.00000 0.00000 -0.81765 0.00000 0.00000 -0.81765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.911 0.000 0.000 -349.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935274E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935274E-02 :DEN : DENSITY INTEGRALS = -6541.715269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74701 -0.08479 -0.66222 v5,v5c,v5x -0.74701 -0.08479 -0.66222 :VZERY:v0,v0c,v0x -1.76206 -0.99555 -0.76652 v5,v5c,v5x -1.76206 -0.99555 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252516 -3.4252516 -3.4187596 -3.4187596 -3.4185877 :EIG00006: -3.4171502 -2.4780480 -2.0548148 -2.0548148 -2.0546948 :EIG00011: -2.0546948 -2.0546390 -2.0537735 -2.0533525 -2.0533151 :EIG00016: -2.0525079 -2.0522482 -1.0823530 -1.0823530 -1.0811452 :EIG00021: -0.3962185 -0.2535562 0.0990913 0.2382534 0.2509989 :EIG00026: 0.2509989 0.3006057 0.3412917 0.3412917 0.4098519 :EIG00031: 0.4167683 0.4627516 0.4818008 0.4818008 0.5102080 :EIG00036: 0.6164523 0.6658087 0.6658087 0.7163582 0.7707221 :EIG00041: 0.8426068 0.8547551 0.8592260 0.8878711 0.8878711 :EIG00046: 0.9090650 1.1133980 1.1964566 1.1964566 1.2130351 :EIG00051: 1.2539276 1.2539276 1.4579413 1.4732349 1.4738930 :EIG00056: 1.4738930 1.4876953 1.5587037 1.6444302 1.6870460 :EIG00061: 1.8240957 1.8339018 1.8985765 1.8985765 1.9211601 :EIG00066: 1.9211601 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250999 0.282405 2.00000000 :BAN00027: 27 0.263061 0.309243 2.00000000 :BAN00028: 28 0.294274 0.341292 2.00000000 :BAN00029: 29 0.314104 0.374181 2.00000000 :BAN00030: 30 0.349153 0.414378 2.00000000 :BAN00031: 31 0.353555 0.462875 2.00000000 :BAN00032: 32 0.396230 0.470920 2.00000000 :BAN00033: 33 0.402949 0.485129 1.96464229 :BAN00034: 34 0.427724 0.515651 1.74922360 :BAN00035: 35 0.441794 0.567812 0.27612778 :BAN00036: 36 0.465437 0.631964 0.01000633 :BAN00037: 37 0.529080 0.673372 0.00000000 :BAN00038: 38 0.534004 0.737260 0.00000000 :BAN00039: 39 0.675728 0.800667 0.00000000 :BAN00040: 40 0.728117 0.839335 0.00000000 :BAN00041: 41 0.789269 0.889547 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56653 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2248 0.0310 2.1342 4.3331 0.0000 1.2489 1.3033 1.1677 2.5049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3978 0.2526 6.1464 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.254545 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690528 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2786 1.4997 0.2531 0.0645 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.692824 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2927 0.0100 1.9739 3.9448 0.0000 0.0530 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.0999 0.2644 0.2851 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.782094 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725211093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318259238 Ry :2S 001: 2S -59.244576469 Ry :2PP001: 2P* -50.946573657 Ry :2P 001: 2P -50.029169389 Ry :3S 001: 3S -5.913930842 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.372 0.000 0.000 264.372 :1S 002: 1S -860.156886069 Ry :2S 002: 2S -108.289589887 Ry :2PP002: 2P* -96.646097172 Ry :2P 002: 2P -93.958819062 Ry :3S 002: 3S -13.047688206 Ry :3PP002: 3P* -9.136697771 Ry :3P 002: 3P -8.767685780 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255670716 Ry :2S 003: 2S -29.454148595 Ry :2PP003: 2P* -23.783388440 Ry :2P 003: 2P -23.512319196 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008337 0.000000 14883.068637 14889.076974 :RTO002: 2 39.345474 0.000000 34991.529920 35030.875394 :RTO003: 3 61.079784 0.000000 6037.129841 6098.209625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0742308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1319700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6894956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006215 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006553 :DIS : CHARGE DISTANCE ( 0.0019993 for atom 1 spin 1) 0.0011794 :BIG check (qbig,qrms,qtot) 0.666D-03 0.959D-03 0.118D-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 10.01737 DISTAN 0.0002542 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0006778 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 1.0880 Expected 0.0753 Next 0.0657 All 1.0994 :INFO : Bounds 0.343D-01 0.200D+00 0.152D+01 0.343D-01 :DIRM : MEMORY 8/8 RESCALE 4.599 RED 1.088 PRED 0.075 NEXT 0.066 :INFO : DMIXM and Projections 0.343D-01 0.657D-01 :DIRP : |BROYD|= 0.210D-03 |PRATT|= 0.195D-03 ANGLE= 138.8 DEGREES :DIRB : |BROYD|= 0.862D-03 |PRATT|= 0.108D-02 ANGLE= 143.2 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901850 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798417 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.539 0.000 0.000 -85.539 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.539 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.539000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45099E+00 :EFG001: EFG = 1.89862 *10**21 V / m**2 V20 TOT/SRF= 1.64426 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.94931 0.00000 0.00000 -0.94931 0.00000 0.00000 0.00000 -0.94931 0.00000 0.00000 -0.94931 0.00000 0.00000 0.00000 1.89862 0.00000 0.00000 1.89862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64147 *10**21 V / m**2 V20 TOT/SRF= 2.28758 0.00776 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32074 0.00000 0.00000 -1.32074 0.00000 0.00000 0.00000 -1.32074 0.00000 0.00000 -1.32074 0.00000 0.00000 0.00000 2.64147 0.00000 0.00000 2.64147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81656 *10**21 V / m**2 V20 TOT/SRF= -0.70716 -0.04046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40828 0.00000 0.00000 0.40828 0.00000 0.00000 0.00000 0.40828 0.00000 0.00000 0.40828 0.00000 0.00000 0.00000 -0.81656 0.00000 0.00000 -0.81656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.905 0.000 0.000 -349.905 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336087E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934313E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934313E-02 :DEN : DENSITY INTEGRALS = -6541.714400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74700 -0.08477 -0.66223 v5,v5c,v5x -0.74700 -0.08477 -0.66223 :VZERY:v0,v0c,v0x -1.76206 -0.99554 -0.76652 v5,v5c,v5x -1.76206 -0.99554 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252857 -3.4252857 -3.4187938 -3.4187938 -3.4185863 :EIG00006: -3.4171487 -2.4780454 -2.0548115 -2.0548115 -2.0546915 :EIG00011: -2.0546915 -2.0546357 -2.0537702 -2.0533493 -2.0533119 :EIG00016: -2.0525048 -2.0522451 -1.0823488 -1.0823488 -1.0811444 :EIG00021: -0.3962208 -0.2535578 0.0990877 0.2382328 0.2509917 :EIG00026: 0.2509917 0.3005743 0.3412853 0.3412853 0.4098484 :EIG00031: 0.4167636 0.4627152 0.4817913 0.4817913 0.5101719 :EIG00036: 0.6164574 0.6658064 0.6658064 0.7163578 0.7707151 :EIG00041: 0.8426128 0.8547427 0.8592274 0.8878714 0.8878714 :EIG00046: 0.9090620 1.1134012 1.1964505 1.1964505 1.2130327 :EIG00051: 1.2539252 1.2539252 1.4579390 1.4732351 1.4738917 :EIG00056: 1.4738917 1.4876903 1.5586959 1.6444273 1.6870493 :EIG00061: 1.8240961 1.8338976 1.8985734 1.8985734 1.9211584 :EIG00066: 1.9211584 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250992 0.282398 2.00000000 :BAN00027: 27 0.263044 0.309213 2.00000000 :BAN00028: 28 0.294264 0.341285 2.00000000 :BAN00029: 29 0.314090 0.374156 2.00000000 :BAN00030: 30 0.349135 0.414372 2.00000000 :BAN00031: 31 0.353543 0.462839 2.00000000 :BAN00032: 32 0.396214 0.470914 2.00000000 :BAN00033: 33 0.402932 0.485119 1.96465989 :BAN00034: 34 0.427715 0.515646 1.74919672 :BAN00035: 35 0.441782 0.567802 0.27614847 :BAN00036: 36 0.465429 0.631968 0.00999492 :BAN00037: 37 0.529061 0.673369 0.00000000 :BAN00038: 38 0.533984 0.737249 0.00000000 :BAN00039: 39 0.675722 0.800665 0.00000000 :BAN00040: 40 0.728119 0.839332 0.00000000 :BAN00041: 41 0.789269 0.889547 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56652 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2249 0.0310 2.1341 4.3331 0.0000 1.2488 1.3035 1.1677 2.5049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3978 0.2526 6.1465 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.265655 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4921 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2786 1.4996 0.2531 0.0645 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.693691 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2927 0.0100 1.9739 3.9448 0.0000 0.0530 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.0999 0.2644 0.2851 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.781998 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725697442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318276780 Ry :2S 001: 2S -59.244598709 Ry :2PP001: 2P* -50.946595349 Ry :2P 001: 2P -50.029191129 Ry :3S 001: 3S -5.913953597 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.390 0.000 0.000 264.390 :1S 002: 1S -860.156881761 Ry :2S 002: 2S -108.289585916 Ry :2PP002: 2P* -96.646093154 Ry :2P 002: 2P -93.958815052 Ry :3S 002: 3S -13.047684787 Ry :3PP002: 3P* -9.136694375 Ry :3P 002: 3P -8.767682400 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255676921 Ry :2S 003: 2S -29.454151691 Ry :2PP003: 2P* -23.783391908 Ry :2P 003: 2P -23.512322639 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008381 0.000000 14883.068740 14889.077122 :RTO002: 2 39.345305 0.000000 34991.529768 35030.875073 :RTO003: 3 61.079769 0.000000 6037.129898 6098.209667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0740778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1321082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6894525 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2788827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901850 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798417 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006691 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006842 :DIS : CHARGE DISTANCE ( 0.0021245 for atom 1 spin 1) 0.0012543 :BIG check (qbig,qrms,qtot) 0.708D-03 0.102D-02 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01732 DISTAN 0.0002663 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0007171 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 1.0529 Expected 0.0657 Next 0.0610 All 1.0576 :INFO : Bounds 0.324D-01 0.200D+00 0.164D+01 0.324D-01 :DIRM : MEMORY 8/8 RESCALE 4.564 RED 1.053 PRED 0.066 NEXT 0.061 :INFO : DMIXM and Projections 0.324D-01 0.610D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.192D-03 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.604D-03 |PRATT|= 0.108D-02 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.515 0.000 0.000 -85.515 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.515 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.515000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.90425 *10**21 V / m**2 V20 TOT/SRF= 1.64913 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95212 0.00000 0.00000 -0.95212 0.00000 0.00000 0.00000 -0.95212 0.00000 0.00000 -0.95212 0.00000 0.00000 0.00000 1.90425 0.00000 0.00000 1.90425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64286 *10**21 V / m**2 V20 TOT/SRF= 2.28878 0.00776 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32143 0.00000 0.00000 -1.32143 0.00000 0.00000 0.00000 -1.32143 0.00000 0.00000 -1.32143 0.00000 0.00000 0.00000 2.64286 0.00000 0.00000 2.64286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.81725 *10**21 V / m**2 V20 TOT/SRF= -0.70776 -0.04047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40863 0.00000 0.00000 0.40863 0.00000 0.00000 0.00000 0.40863 0.00000 0.00000 0.40863 0.00000 0.00000 0.00000 -0.81725 0.00000 0.00000 -0.81725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.754 0.000 0.000 -349.754 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934703E-02 :DEN : DENSITY INTEGRALS = -6541.714762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74701 -0.08478 -0.66222 v5,v5c,v5x -0.74701 -0.08478 -0.66222 :VZERY:v0,v0c,v0x -1.76206 -0.99554 -0.76652 v5,v5c,v5x -1.76206 -0.99554 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252684 -3.4252684 -3.4187765 -3.4187765 -3.4185884 :EIG00006: -3.4171509 -2.4780537 -2.0548105 -2.0548105 -2.0546905 :EIG00011: -2.0546905 -2.0546347 -2.0537692 -2.0533482 -2.0533108 :EIG00016: -2.0525037 -2.0522440 -1.0823575 -1.0823575 -1.0811513 :EIG00021: -0.3962187 -0.2535558 0.0990892 0.2382440 0.2509955 :EIG00026: 0.2509955 0.3005911 0.3412890 0.3412890 0.4098492 :EIG00031: 0.4167654 0.4627343 0.4817957 0.4817957 0.5101904 :EIG00036: 0.6164512 0.6658066 0.6658066 0.7163572 0.7707189 :EIG00041: 0.8426046 0.8547489 0.8592223 0.8878672 0.8878672 :EIG00046: 0.9090635 1.1133972 1.1964536 1.1964536 1.2130330 :EIG00051: 1.2539261 1.2539261 1.4579398 1.4732348 1.4738911 :EIG00056: 1.4738911 1.4876923 1.5586994 1.6444280 1.6870436 :EIG00061: 1.8240949 1.8338981 1.8985736 1.8985736 1.9211574 :EIG00066: 1.9211574 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250995 0.282401 2.00000000 :BAN00027: 27 0.263053 0.309229 2.00000000 :BAN00028: 28 0.294269 0.341289 2.00000000 :BAN00029: 29 0.314098 0.374169 2.00000000 :BAN00030: 30 0.349145 0.414374 2.00000000 :BAN00031: 31 0.353549 0.462858 2.00000000 :BAN00032: 32 0.396222 0.470916 2.00000000 :BAN00033: 33 0.402941 0.485124 1.96464984 :BAN00034: 34 0.427719 0.515648 1.74921156 :BAN00035: 35 0.441788 0.567806 0.27613967 :BAN00036: 36 0.465433 0.631963 0.00999894 :BAN00037: 37 0.529071 0.673369 0.00000000 :BAN00038: 38 0.533994 0.737255 0.00000000 :BAN00039: 39 0.675725 0.800664 0.00000000 :BAN00040: 40 0.728114 0.839331 0.00000000 :BAN00041: 41 0.789267 0.889543 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56652 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2248 0.0310 2.1341 4.3331 0.0000 1.2488 1.3034 1.1677 2.5049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3978 0.2526 6.1465 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.259596 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4921 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2786 1.4996 0.2531 0.0645 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.693264 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2927 0.0100 1.9739 3.9448 0.0000 0.0530 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.0999 0.2644 0.2851 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.782068 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725449951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318272249 Ry :2S 001: 2S -59.244590556 Ry :2PP001: 2P* -50.946587660 Ry :2P 001: 2P -50.029183399 Ry :3S 001: 3S -5.913942709 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.290 0.000 0.000 264.290 :1S 002: 1S -860.156879984 Ry :2S 002: 2S -108.289584340 Ry :2PP002: 2P* -96.646091536 Ry :2P 002: 2P -93.958813438 Ry :3S 002: 3S -13.047683723 Ry :3PP002: 3P* -9.136693314 Ry :3P 002: 3P -8.767681349 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255688126 Ry :2S 003: 2S -29.454161862 Ry :2PP003: 2P* -23.783402204 Ry :2P 003: 2P -23.512332927 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008348 0.000000 14883.068861 14889.077210 :RTO002: 2 39.345340 0.000000 34991.529756 35030.875095 :RTO003: 3 61.079850 0.000000 6037.129917 6098.209767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0741648 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1320329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6894700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006529 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006622 :DIS : CHARGE DISTANCE ( 0.0020593 for atom 1 spin 1) 0.0012173 :BIG check (qbig,qrms,qtot) 0.686D-03 0.989D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01732 DISTAN 0.0002576 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0006943 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.9678 Expected 0.0610 Next 0.0607 All 0.9682 :INFO : Bounds 0.335D-01 0.200D+00 0.165D+01 0.335D-01 :DIRM : MEMORY 8/8 RESCALE 4.532 RED 0.968 PRED 0.061 NEXT 0.061 :INFO : DMIXM and Projections 0.335D-01 0.607D-01 :DIRP : |BROYD|= 0.595D-03 |PRATT|= 0.191D-03 ANGLE= 31.3 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.108D-02 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.464 0.000 0.000 -85.464 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.464 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.464000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.92464 *10**21 V / m**2 V20 TOT/SRF= 1.66679 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96232 0.00000 0.00000 -0.96232 0.00000 0.00000 0.00000 -0.96232 0.00000 0.00000 -0.96232 0.00000 0.00000 0.00000 1.92464 0.00000 0.00000 1.92464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64783 *10**21 V / m**2 V20 TOT/SRF= 2.29309 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32391 0.00000 0.00000 -1.32391 0.00000 0.00000 0.00000 -1.32391 0.00000 0.00000 -1.32391 0.00000 0.00000 0.00000 2.64783 0.00000 0.00000 2.64783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81985 *10**21 V / m**2 V20 TOT/SRF= -0.71001 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40992 0.00000 0.00000 0.40992 0.00000 0.00000 0.00000 0.40992 0.00000 0.00000 0.40992 0.00000 0.00000 0.00000 -0.81985 0.00000 0.00000 -0.81985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.073 0.000 0.000 -349.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337351E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337351E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936061E-02 :DEN : DENSITY INTEGRALS = -6541.715711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74704 -0.08483 -0.66222 v5,v5c,v5x -0.74704 -0.08483 -0.66222 :VZERY:v0,v0c,v0x -1.76206 -0.99554 -0.76652 v5,v5c,v5x -1.76206 -0.99554 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252089 -3.4252089 -3.4187168 -3.4187168 -3.4185974 :EIG00006: -3.4171598 -2.4780888 -2.0548075 -2.0548075 -2.0546874 :EIG00011: -2.0546874 -2.0546318 -2.0537662 -2.0533450 -2.0533076 :EIG00016: -2.0525005 -2.0522408 -1.0823939 -1.0823939 -1.0811809 :EIG00021: -0.3962106 -0.2535483 0.0990943 0.2382845 0.2510087 :EIG00026: 0.2510087 0.3006506 0.3413025 0.3413025 0.4098512 :EIG00031: 0.4167714 0.4628015 0.4818109 0.4818109 0.5102551 :EIG00036: 0.6164260 0.6658056 0.6658056 0.7163545 0.7707319 :EIG00041: 0.8425711 0.8547707 0.8592006 0.8878491 0.8878491 :EIG00046: 0.9090689 1.1133816 1.1964648 1.1964648 1.2130328 :EIG00051: 1.2539290 1.2539290 1.4579424 1.4732338 1.4738878 :EIG00056: 1.4738878 1.4876992 1.5587110 1.6444298 1.6870198 :EIG00061: 1.8240902 1.8338996 1.8985736 1.8985736 1.9211526 :EIG00066: 1.9211526 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251009 0.282414 2.00000000 :BAN00027: 27 0.263087 0.309285 2.00000000 :BAN00028: 28 0.294287 0.341303 2.00000000 :BAN00029: 29 0.314125 0.374214 2.00000000 :BAN00030: 30 0.349179 0.414381 2.00000000 :BAN00031: 31 0.353571 0.462925 2.00000000 :BAN00032: 32 0.396250 0.470923 2.00000000 :BAN00033: 33 0.402972 0.485139 1.96461477 :BAN00034: 34 0.427732 0.515651 1.74927131 :BAN00035: 35 0.441808 0.567822 0.27611592 :BAN00036: 36 0.465447 0.631939 0.01001376 :BAN00037: 37 0.529103 0.673368 0.00000000 :BAN00038: 38 0.534028 0.737273 0.00000000 :BAN00039: 39 0.675732 0.800659 0.00000000 :BAN00040: 40 0.728095 0.839327 0.00000000 :BAN00041: 41 0.789256 0.889526 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56655 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4672 6.2246 0.0310 2.1342 4.3331 0.0000 1.2489 1.3031 1.1675 2.5050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3978 0.2526 6.1462 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.238206 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512010.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2786 1.4997 0.2531 0.0645 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.691765 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0426 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2644 0.2852 0.3343 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.782342 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724647343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318263083 Ry :2S 001: 2S -59.244567652 Ry :2PP001: 2P* -50.946566574 Ry :2P 001: 2P -50.029162149 Ry :3S 001: 3S -5.913905831 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.850 0.000 0.000 263.850 :1S 002: 1S -860.156874715 Ry :2S 002: 2S -108.289579547 Ry :2PP002: 2P* -96.646086624 Ry :2P 002: 2P -93.958808541 Ry :3S 002: 3S -13.047680596 Ry :3PP002: 3P* -9.136690199 Ry :3P 002: 3P -8.767678266 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255739609 Ry :2S 003: 2S -29.454207327 Ry :2PP003: 2P* -23.783448388 Ry :2P 003: 2P -23.512379065 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008207 0.000000 14883.069449 14889.077656 :RTO002: 2 39.345466 0.000000 34991.529705 35030.875171 :RTO003: 3 61.080191 0.000000 6037.130023 6098.210214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0744744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1317623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895311 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005788 :DIS : CHARGE DISTANCE ( 0.0018313 for atom 1 spin 1) 0.0010861 :BIG check (qbig,qrms,qtot) 0.610D-03 0.880D-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 10.01728 DISTAN 0.0002250 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0006130 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 0.8783 Expected 0.0607 Next 0.0667 All 0.8827 :INFO : Bounds 0.379D-01 0.200D+00 0.150D+01 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 4.504 RED 0.878 PRED 0.061 NEXT 0.067 :INFO : DMIXM and Projections 0.379D-01 0.667D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.187D-03 ANGLE= 30.3 DEGREES :DIRB : |BROYD|= 0.952D-03 |PRATT|= 0.108D-02 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901829 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986932 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.223 0.000 0.000 -85.223 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.223 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.223000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.93259 *10**21 V / m**2 V20 TOT/SRF= 1.67367 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96630 0.00000 0.00000 -0.96630 0.00000 0.00000 0.00000 -0.96630 0.00000 0.00000 -0.96630 0.00000 0.00000 0.00000 1.93259 0.00000 0.00000 1.93259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64982 *10**21 V / m**2 V20 TOT/SRF= 2.29481 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32491 0.00000 0.00000 -1.32491 0.00000 0.00000 0.00000 -1.32491 0.00000 0.00000 -1.32491 0.00000 0.00000 0.00000 2.64982 0.00000 0.00000 2.64982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.82083 *10**21 V / m**2 V20 TOT/SRF= -0.71086 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41042 0.00000 0.00000 0.41042 0.00000 0.00000 0.00000 0.41042 0.00000 0.00000 0.41042 0.00000 0.00000 0.00000 -0.82083 0.00000 0.00000 -0.82083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.768 0.000 0.000 -348.768 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936534E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936534E-02 :DEN : DENSITY INTEGRALS = -6541.716000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74706 -0.08484 -0.66221 v5,v5c,v5x -0.74706 -0.08484 -0.66221 :VZERY:v0,v0c,v0x -1.76206 -0.99553 -0.76652 v5,v5c,v5x -1.76206 -0.99553 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251836 -3.4251836 -3.4186915 -3.4186915 -3.4185986 :EIG00006: -3.4171611 -2.4781035 -2.0548088 -2.0548088 -2.0546887 :EIG00011: -2.0546887 -2.0546331 -2.0537675 -2.0533461 -2.0533087 :EIG00016: -2.0525017 -2.0522419 -1.0824091 -1.0824091 -1.0811933 :EIG00021: -0.3962079 -0.2535459 0.0990959 0.2383012 0.2510148 :EIG00026: 0.2510148 0.3006756 0.3413083 0.3413083 0.4098532 :EIG00031: 0.4167756 0.4628298 0.4818180 0.4818180 0.5102822 :EIG00036: 0.6164152 0.6658052 0.6658052 0.7163531 0.7707366 :EIG00041: 0.8425569 0.8547798 0.8591912 0.8878414 0.8878414 :EIG00046: 0.9090718 1.1133754 1.1964690 1.1964690 1.2130321 :EIG00051: 1.2539298 1.2539298 1.4579432 1.4732330 1.4738864 :EIG00056: 1.4738864 1.4877018 1.5587156 1.6444306 1.6870096 :EIG00061: 1.8240885 1.8339002 1.8985732 1.8985732 1.9211508 :EIG00066: 1.9211508 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251015 0.282419 2.00000000 :BAN00027: 27 0.263101 0.309309 2.00000000 :BAN00028: 28 0.294294 0.341308 2.00000000 :BAN00029: 29 0.314138 0.374234 2.00000000 :BAN00030: 30 0.349194 0.414385 2.00000000 :BAN00031: 31 0.353581 0.462954 2.00000000 :BAN00032: 32 0.396262 0.470926 2.00000000 :BAN00033: 33 0.402987 0.485147 1.96459567 :BAN00034: 34 0.427739 0.515653 1.74928371 :BAN00035: 35 0.441818 0.567829 0.27609911 :BAN00036: 36 0.465453 0.631930 0.01002151 :BAN00037: 37 0.529118 0.673368 0.00000000 :BAN00038: 38 0.534042 0.737280 0.00000000 :BAN00039: 39 0.675735 0.800657 0.00000000 :BAN00040: 40 0.728087 0.839325 0.00000000 :BAN00041: 41 0.789251 0.889518 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97398 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56656 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4672 6.2245 0.0310 2.1342 4.3331 0.0000 1.2490 1.3030 1.1675 2.5051 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3978 0.2526 6.1461 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.229919 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512010.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2786 1.4997 0.2531 0.0645 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.691041 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279068 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2852 0.3343 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.782452 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724342887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318257616 Ry :2S 001: 2S -59.244556819 Ry :2PP001: 2P* -50.946556460 Ry :2P 001: 2P -50.029151971 Ry :3S 001: 3S -5.913889301 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.656 0.000 0.000 263.656 :1S 002: 1S -860.156876420 Ry :2S 002: 2S -108.289581052 Ry :2PP002: 2P* -96.646088151 Ry :2P 002: 2P -93.958810064 Ry :3S 002: 3S -13.047681886 Ry :3PP002: 3P* -9.136691480 Ry :3P 002: 3P -8.767679541 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255759737 Ry :2S 003: 2S -29.454225641 Ry :2PP003: 2P* -23.783466924 Ry :2P 003: 2P -23.512397587 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008143 0.000000 14883.069688 14889.077831 :RTO002: 2 39.345557 0.000000 34991.529694 35030.875250 :RTO003: 3 61.080333 0.000000 6037.130059 6098.210392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0746137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1316380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895620 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901829 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005426 :DIS : CHARGE DISTANCE ( 0.0017259 for atom 1 spin 1) 0.0010245 :BIG check (qbig,qrms,qtot) 0.575D-03 0.830D-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 10.01725 DISTAN 0.0002111 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0005777 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9403 Expected 0.0667 Next 0.0417 All 0.9423 :INFO : Bounds 0.403D-01 0.200D+00 0.240D+01 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 4.476 RED 0.940 PRED 0.067 NEXT 0.042 :INFO : DMIXM and Projections 0.403D-01 0.417D-01 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.185D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.463D-02 |PRATT|= 0.108D-02 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901567 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.112 0.000 0.000 -85.112 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.112 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE369:369. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 1.96500 *10**21 V / m**2 V20 TOT/SRF= 1.70174 -0.02471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98250 0.00000 0.00000 -0.98250 0.00000 0.00000 0.00000 -0.98250 0.00000 0.00000 -0.98250 0.00000 0.00000 0.00000 1.96500 0.00000 0.00000 1.96500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65818 *10**21 V / m**2 V20 TOT/SRF= 2.30205 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32909 0.00000 0.00000 -1.32909 0.00000 0.00000 0.00000 -1.32909 0.00000 0.00000 -1.32909 0.00000 0.00000 0.00000 2.65818 0.00000 0.00000 2.65818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82469 *10**21 V / m**2 V20 TOT/SRF= -0.71420 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41235 0.00000 0.00000 0.41235 0.00000 0.00000 0.00000 0.41235 0.00000 0.00000 0.41235 0.00000 0.00000 0.00000 -0.82469 0.00000 0.00000 -0.82469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.069 0.000 0.000 -347.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339514E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339514E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937795E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937795E-02 :DEN : DENSITY INTEGRALS = -6541.715863 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08492 -0.08492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74713 -0.08492 -0.66221 v5,v5c,v5x -0.74713 -0.08492 -0.66221 :VZERY:v0,v0c,v0x -1.76205 -0.99551 -0.76654 v5,v5c,v5x -1.76205 -0.99551 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250704 -3.4250704 -3.4185899 -3.4185781 -3.4185781 :EIG00006: -3.4171524 -2.4781752 -2.0548359 -2.0548359 -2.0547158 :EIG00011: -2.0547158 -2.0546606 -2.0537950 -2.0533724 -2.0533350 :EIG00016: -2.0525281 -2.0522684 -1.0824831 -1.0824831 -1.0812548 :EIG00021: -0.3962012 -0.2535418 0.0990973 0.2383747 0.2510449 :EIG00026: 0.2510449 0.3007870 0.3413349 0.3413349 0.4098691 :EIG00031: 0.4168049 0.4629554 0.4818538 0.4818538 0.5104022 :EIG00036: 0.6163605 0.6658002 0.6658002 0.7163432 0.7707494 :EIG00041: 0.8424865 0.8548193 0.8591422 0.8878027 0.8878027 :EIG00046: 0.9090884 1.1133476 1.1964829 1.1964829 1.2130219 :EIG00051: 1.2539297 1.2539297 1.4579428 1.4732264 1.4738772 :EIG00056: 1.4738772 1.4877106 1.5587335 1.6444325 1.6869576 :EIG00061: 1.8240823 1.8339028 1.8985672 1.8985672 1.9211414 :EIG00066: 1.9211414 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251045 0.282436 2.00000000 :BAN00027: 27 0.263162 0.309415 2.00000000 :BAN00028: 28 0.294324 0.341340 2.00000000 :BAN00029: 29 0.314197 0.374323 2.00000000 :BAN00030: 30 0.349264 0.414415 2.00000000 :BAN00031: 31 0.353631 0.463080 2.00000000 :BAN00032: 32 0.396317 0.470934 2.00000000 :BAN00033: 33 0.403056 0.485184 1.96450987 :BAN00034: 34 0.427773 0.515663 1.74935104 :BAN00035: 35 0.441869 0.567859 0.27605040 :BAN00036: 36 0.465472 0.631881 0.01008870 :BAN00037: 37 0.529185 0.673363 0.00000000 :BAN00038: 38 0.534111 0.737306 0.00000000 :BAN00039: 39 0.675741 0.800646 0.00000000 :BAN00040: 40 0.728045 0.839312 0.00000000 :BAN00041: 41 0.789225 0.889480 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97402 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56661 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4672 6.2239 0.0310 2.1342 4.3331 0.0000 1.2490 1.3024 1.1672 2.5052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3978 0.2526 6.1455 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.197401 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2787 1.4999 0.2532 0.0645 0.3720 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.687081 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2854 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723390382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318232616 Ry :2S 001: 2S -59.244509611 Ry :2PP001: 2P* -50.946512394 Ry :2P 001: 2P -50.029107621 Ry :3S 001: 3S -5.913810943 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.611 0.000 0.000 262.611 :1S 002: 1S -860.156917113 Ry :2S 002: 2S -108.289617388 Ry :2PP002: 2P* -96.646125174 Ry :2P 002: 2P -93.958846992 Ry :3S 002: 3S -13.047710012 Ry :3PP002: 3P* -9.136719460 Ry :3P 002: 3P -8.767707343 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255850824 Ry :2S 003: 2S -29.454311827 Ry :2PP003: 2P* -23.783553767 Ry :2P 003: 2P -23.512484386 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007785 0.000000 14883.070943 14889.078727 :RTO002: 2 39.346276 0.000000 34991.529688 35030.875965 :RTO003: 3 61.081017 0.000000 6037.130188 6098.211205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0753006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1310003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6897406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901567 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003680 :DIS : CHARGE DISTANCE ( 0.0011889 for atom 1 spin 1) 0.0007014 :BIG check (qbig,qrms,qtot) 0.396D-03 0.570D-03 0.701D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01697 DISTAN 0.0001430 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004084 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.6923 Expected 0.0417 Next 0.0530 All 0.7061 :INFO : Bounds 0.570D-01 0.200D+00 0.189D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.457 RED 0.692 PRED 0.042 NEXT 0.053 :INFO : DMIXM and Projections 0.570D-01 0.530D-01 :DIRP : |BROYD|= 0.425D-03 |PRATT|= 0.177D-03 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.108D-02 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901457 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.458 0.000 0.000 -84.458 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.458 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.458000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 1.97766 *10**21 V / m**2 V20 TOT/SRF= 1.71270 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98883 0.00000 0.00000 -0.98883 0.00000 0.00000 0.00000 -0.98883 0.00000 0.00000 -0.98883 0.00000 0.00000 0.00000 1.97766 0.00000 0.00000 1.97766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.66123 *10**21 V / m**2 V20 TOT/SRF= 2.30469 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33061 0.00000 0.00000 -1.33061 0.00000 0.00000 0.00000 -1.33061 0.00000 0.00000 -1.33061 0.00000 0.00000 0.00000 2.66123 0.00000 0.00000 2.66123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37883E+00 :EFG003: EFG = -0.82592 *10**21 V / m**2 V20 TOT/SRF= -0.71527 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41296 0.00000 0.00000 0.41296 0.00000 0.00000 0.00000 0.41296 0.00000 0.00000 0.41296 0.00000 0.00000 0.00000 -0.82592 0.00000 0.00000 -0.82592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.520 0.000 0.000 -346.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340238E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938111E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938111E-02 :DEN : DENSITY INTEGRALS = -6541.715728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08495 -0.08495 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74716 -0.08495 -0.66220 v5,v5c,v5x -0.74716 -0.08495 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99550 -0.76654 v5,v5c,v5x -1.76205 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250276 -3.4250276 -3.4185891 -3.4185352 -3.4185352 :EIG00006: -3.4171516 -2.4781976 -2.0548491 -2.0548491 -2.0547290 :EIG00011: -2.0547290 -2.0546740 -2.0538084 -2.0533852 -2.0533478 :EIG00016: -2.0525409 -2.0522812 -1.0825066 -1.0825066 -1.0812737 :EIG00021: -0.3962003 -0.2535420 0.0990968 0.2384017 0.2510549 :EIG00026: 0.2510549 0.3008284 0.3413433 0.3413433 0.4098739 :EIG00031: 0.4168145 0.4630030 0.4818661 0.4818661 0.5104475 :EIG00036: 0.6163416 0.6657977 0.6657977 0.7163391 0.7707532 :EIG00041: 0.8424631 0.8548338 0.8591260 0.8877906 0.8877906 :EIG00046: 0.9090934 1.1133381 1.1964873 1.1964873 1.2130177 :EIG00051: 1.2539290 1.2539290 1.4579418 1.4732232 1.4738736 :EIG00056: 1.4738736 1.4877137 1.5587398 1.6444332 1.6869398 :EIG00061: 1.8240799 1.8339041 1.8985651 1.8985651 1.9211383 :EIG00066: 1.9211383 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251055 0.282442 2.00000000 :BAN00027: 27 0.263184 0.309454 2.00000000 :BAN00028: 28 0.294334 0.341365 2.00000000 :BAN00029: 29 0.314221 0.374356 2.00000000 :BAN00030: 30 0.349289 0.414424 2.00000000 :BAN00031: 31 0.353649 0.463127 2.00000000 :BAN00032: 32 0.396337 0.470937 2.00000000 :BAN00033: 33 0.403081 0.485197 1.96448116 :BAN00034: 34 0.427785 0.515666 1.74938628 :BAN00035: 35 0.441886 0.567870 0.27603331 :BAN00036: 36 0.465478 0.631864 0.01011598 :BAN00037: 37 0.529209 0.673360 0.00000000 :BAN00038: 38 0.534136 0.737315 0.00000000 :BAN00039: 39 0.675742 0.800642 0.00000000 :BAN00040: 40 0.728031 0.839308 0.00000000 :BAN00041: 41 0.789216 0.889467 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97403 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56663 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4672 6.2237 0.0310 2.1342 4.3331 0.0000 1.2491 1.3022 1.1672 2.5053 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3978 0.2527 6.1453 0.3934 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.184239 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2787 1.5000 0.2532 0.0645 0.3720 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.685531 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2855 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.783135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723095251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318222572 Ry :2S 001: 2S -59.244491952 Ry :2PP001: 2P* -50.946495832 Ry :2P 001: 2P -50.029090959 Ry :3S 001: 3S -5.913782063 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.275 0.000 0.000 262.275 :1S 002: 1S -860.156936613 Ry :2S 002: 2S -108.289634906 Ry :2PP002: 2P* -96.646143012 Ry :2P 002: 2P -93.958864787 Ry :3S 002: 3S -13.047723674 Ry :3PP002: 3P* -9.136733052 Ry :3P 002: 3P -8.767720852 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255871622 Ry :2S 003: 2S -29.454334540 Ry :2PP003: 2P* -23.783576295 Ry :2P 003: 2P -23.512506925 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007658 0.000000 14883.071350 14889.079008 :RTO002: 2 39.346593 0.000000 34991.529671 35030.876264 :RTO003: 3 61.081216 0.000000 6037.130185 6098.211402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0755501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901457 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798014 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009879 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003081 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003080 :DIS : CHARGE DISTANCE ( 0.0009879 for atom 1 spin 1) 0.0005800 :BIG check (qbig,qrms,qtot) 0.329D-03 0.473D-03 0.580D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01684 DISTAN 0.0001170 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003423 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.8284 Expected 0.0530 Next 0.0668 All 0.8375 :INFO : Bounds 0.681D-01 0.200D+00 0.150D+01 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 5.052 RED 0.828 PRED 0.053 NEXT 0.067 :INFO : DMIXM and Projections 0.681D-01 0.668D-01 :DIRP : |BROYD|= 0.240D-02 |PRATT|= 0.196D-03 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.950D-02 |PRATT|= 0.108D-02 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.245 0.000 0.000 -84.245 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.245 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.245000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04742 *10**21 V / m**2 V20 TOT/SRF= 1.77312 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02371 0.00000 0.00000 -1.02371 0.00000 0.00000 0.00000 -1.02371 0.00000 0.00000 -1.02371 0.00000 0.00000 0.00000 2.04742 0.00000 0.00000 2.04742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67796 *10**21 V / m**2 V20 TOT/SRF= 2.31918 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33898 0.00000 0.00000 -1.33898 0.00000 0.00000 0.00000 -1.33898 0.00000 0.00000 -1.33898 0.00000 0.00000 0.00000 2.67796 0.00000 0.00000 2.67796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37874E+00 :EFG003: EFG = -0.83226 *10**21 V / m**2 V20 TOT/SRF= -0.72076 -0.04083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41613 0.00000 0.00000 0.41613 0.00000 0.00000 0.00000 0.41613 0.00000 0.00000 0.41613 0.00000 0.00000 0.00000 -0.83226 0.00000 0.00000 -0.83226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.347 0.000 0.000 -344.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344124E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940442E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940442E-02 :DEN : DENSITY INTEGRALS = -6541.717737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08508 -0.08508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08508 -0.66219 v5,v5c,v5x -0.74727 -0.08508 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247975 -3.4247975 -3.4185996 -3.4183046 -3.4183046 :EIG00006: -3.4171623 -2.4782980 -2.0548883 -2.0548883 -2.0547681 :EIG00011: -2.0547681 -2.0547140 -2.0538482 -2.0534220 -2.0533847 :EIG00016: -2.0525780 -2.0523183 -1.0826137 -1.0826137 -1.0813572 :EIG00021: -0.3961903 -0.2535360 0.0991008 0.2385439 0.2511032 :EIG00026: 0.2511032 0.3010468 0.3413863 0.3413863 0.4098940 :EIG00031: 0.4168542 0.4632563 0.4819262 0.4819262 0.5106912 :EIG00036: 0.6162553 0.6657920 0.6657920 0.7163224 0.7707838 :EIG00041: 0.8423561 0.8549121 0.8590553 0.8877367 0.8877367 :EIG00046: 0.9091142 1.1132908 1.1965158 1.1965158 1.2130057 :EIG00051: 1.2539294 1.2539294 1.4579405 1.4732096 1.4738585 :EIG00056: 1.4738585 1.4877334 1.5587771 1.6444391 1.6868593 :EIG00061: 1.8240657 1.8339107 1.8985598 1.8985598 1.9211247 :EIG00066: 1.9211247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251103 0.282479 2.00000000 :BAN00027: 27 0.263301 0.309661 2.00000000 :BAN00028: 28 0.294392 0.341497 2.00000000 :BAN00029: 29 0.314369 0.374527 2.00000000 :BAN00030: 30 0.349418 0.414465 2.00000000 :BAN00031: 31 0.353732 0.463381 2.00000000 :BAN00032: 32 0.396442 0.470959 2.00000000 :BAN00033: 33 0.403208 0.485260 1.96433153 :BAN00034: 34 0.427844 0.515682 1.74955012 :BAN00035: 35 0.441973 0.567929 0.27589801 :BAN00036: 36 0.465518 0.631786 0.01022035 :BAN00037: 37 0.529338 0.673355 0.00000000 :BAN00038: 38 0.534268 0.737371 0.00000000 :BAN00039: 39 0.675759 0.800627 0.00000000 :BAN00040: 40 0.727968 0.839295 0.00000000 :BAN00041: 41 0.789176 0.889413 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4672 6.2226 0.0310 2.1342 4.3330 0.0000 1.2493 1.3009 1.1666 2.5057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3978 0.2527 6.1443 0.3935 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.108688 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.5003 0.2532 0.0645 0.3722 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.678177 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2646 0.2858 0.3345 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.783923 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.720833367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9728118734 = 26.2723958756 sum_i Sigma_oo(i)*n(i)/2= 82.5375729897 *n/2= 82.4913702744 :EORB -0.664215892032 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318151897 Ry :2S 001: 2S -59.244382074 Ry :2PP001: 2P* -50.946391302 Ry :2P 001: 2P -50.028985949 Ry :3S 001: 3S -5.913630688 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 260.917 0.000 0.000 260.917 :1S 002: 1S -860.156991141 Ry :2S 002: 2S -108.289684585 Ry :2PP002: 2P* -96.646193438 Ry :2P 002: 2P -93.958915109 Ry :3S 002: 3S -13.047763809 Ry :3PP002: 3P* -9.136772970 Ry :3P 002: 3P -8.767760546 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255953359 Ry :2S 003: 2S -29.454429693 Ry :2PP003: 2P* -23.783670063 Ry :2P 003: 2P -23.512600779 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007139 0.000000 14883.072905 14889.080044 :RTO002: 2 39.347821 0.000000 34991.529356 35030.877177 :RTO003: 3 61.082102 0.000000 6037.130111 6098.212213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901345 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0000545 for atom 1 spin 1) 0.0000347 :BIG check (qbig,qrms,qtot) 0.182D-04 0.271D-04 0.347D-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 10.01636 DISTAN 0.0000263 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0000156 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.1619 Expected 0.0668 Next 0.9268 All 0.0569 :INFO : Bounds 0.136D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.287 RED 0.162 PRED 0.067 NEXT 0.927 :INFO : DMIXM and Projections 0.108D+00 0.927D+00 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.592D-04 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.971D-04 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296210 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901245 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.986436 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 83.430 0.000 0.000 -83.430 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.430 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.430000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04783 *10**21 V / m**2 V20 TOT/SRF= 1.77347 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02391 0.00000 0.00000 -1.02391 0.00000 0.00000 0.00000 -1.02391 0.00000 0.00000 -1.02391 0.00000 0.00000 0.00000 2.04783 0.00000 0.00000 2.04783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67720 *10**21 V / m**2 V20 TOT/SRF= 2.31852 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33860 0.00000 0.00000 -1.33860 0.00000 0.00000 0.00000 -1.33860 0.00000 0.00000 -1.33860 0.00000 0.00000 0.00000 2.67720 0.00000 0.00000 2.67720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37874E+00 :EFG003: EFG = -0.83166 *10**21 V / m**2 V20 TOT/SRF= -0.72024 -0.04082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41583 0.00000 0.00000 0.41583 0.00000 0.00000 0.00000 0.41583 0.00000 0.00000 0.41583 0.00000 0.00000 0.00000 -0.83166 0.00000 0.00000 -0.83166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.512 0.000 0.000 -344.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940131E-02 :DEN : DENSITY INTEGRALS = -6541.718276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08508 -0.08508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08508 -0.66219 v5,v5c,v5x -0.74727 -0.08508 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247946 -3.4247946 -3.4186019 -3.4183017 -3.4183017 :EIG00006: -3.4171645 -2.4782954 -2.0548847 -2.0548847 -2.0547645 :EIG00011: -2.0547645 -2.0547103 -2.0538446 -2.0534186 -2.0533813 :EIG00016: -2.0525746 -2.0523148 -1.0826111 -1.0826111 -1.0813551 :EIG00021: -0.3961908 -0.2535363 0.0991009 0.2385446 0.2511024 :EIG00026: 0.2511024 0.3010484 0.3413855 0.3413855 0.4098934 :EIG00031: 0.4168530 0.4632590 0.4819255 0.4819255 0.5106942 :EIG00036: 0.6162563 0.6657927 0.6657927 0.7163221 0.7707848 :EIG00041: 0.8423582 0.8549125 0.8590566 0.8877378 0.8877378 :EIG00046: 0.9091130 1.1132909 1.1965159 1.1965159 1.2130066 :EIG00051: 1.2539293 1.2539293 1.4579396 1.4732091 1.4738586 :EIG00056: 1.4738586 1.4877333 1.5587774 1.6444391 1.6868601 :EIG00061: 1.8240651 1.8339105 1.8985600 1.8985600 1.9211247 :EIG00066: 1.9211247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251102 0.282480 2.00000000 :BAN00027: 27 0.263302 0.309663 2.00000000 :BAN00028: 28 0.294392 0.341497 2.00000000 :BAN00029: 29 0.314370 0.374528 2.00000000 :BAN00030: 30 0.349418 0.414464 2.00000000 :BAN00031: 31 0.353731 0.463384 2.00000000 :BAN00032: 32 0.396442 0.470959 2.00000000 :BAN00033: 33 0.403208 0.485259 1.96433306 :BAN00034: 34 0.427844 0.515682 1.74955444 :BAN00035: 35 0.441972 0.567929 0.27589395 :BAN00036: 36 0.465519 0.631787 0.01021855 :BAN00037: 37 0.529339 0.673356 0.00000000 :BAN00038: 38 0.534269 0.737372 0.00000000 :BAN00039: 39 0.675760 0.800627 0.00000000 :BAN00040: 40 0.727969 0.839296 0.00000000 :BAN00041: 41 0.789177 0.889414 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2497 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.889062 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653255 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782272 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721981056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318143213 Ry :2S 001: 2S -59.244376424 Ry :2PP001: 2P* -50.946385238 Ry :2P 001: 2P -50.028979922 Ry :3S 001: 3S -5.913629309 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.029 0.000 0.000 261.029 :1S 002: 1S -860.156982788 Ry :2S 002: 2S -108.289677468 Ry :2PP002: 2P* -96.646186092 Ry :2P 002: 2P -93.958907793 Ry :3S 002: 3S -13.047759965 Ry :3PP002: 3P* -9.136769162 Ry :3P 002: 3P -8.767756802 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255941718 Ry :2S 003: 2S -29.454421916 Ry :2PP003: 2P* -23.783661840 Ry :2P 003: 2P -23.512592584 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005925 0.000000 14883.072706 14889.078631 :RTO002: 2 39.347861 0.000000 34991.529178 35030.877039 :RTO003: 3 61.081501 0.000000 6037.130061 6098.211562 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898704 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901245 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001309 :DIS : CHARGE DISTANCE ( 0.0003393 for atom 1 spin 1) 0.0002612 :BIG check (qbig,qrms,qtot) 0.113D-03 0.192D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01635 DISTAN 0.0001818 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003694 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 17.4160 Expected 0.9268 Next 0.0498 All 19.2798 :INFO : Bounds 0.539D-01 0.200D+00 0.201D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.237 RED 17.416 PRED 0.927 NEXT 0.050 :INFO : DMIXM and Projections 0.539D-01 0.498D-01 :DIRP : |BROYD|= 0.577D-04 |PRATT|= 0.202D-03 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.932D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996562 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.483 0.000 0.000 -83.483 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.483 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.483000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04688 *10**21 V / m**2 V20 TOT/SRF= 1.77265 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02344 0.00000 0.00000 -1.02344 0.00000 0.00000 0.00000 -1.02344 0.00000 0.00000 -1.02344 0.00000 0.00000 0.00000 2.04688 0.00000 0.00000 2.04688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67740 *10**21 V / m**2 V20 TOT/SRF= 2.31870 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33870 0.00000 0.00000 -1.33870 0.00000 0.00000 0.00000 -1.33870 0.00000 0.00000 -1.33870 0.00000 0.00000 0.00000 2.67740 0.00000 0.00000 2.67740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37874E+00 :EFG003: EFG = -0.83195 *10**21 V / m**2 V20 TOT/SRF= -0.72049 -0.04082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41598 0.00000 0.00000 0.41598 0.00000 0.00000 0.00000 0.41598 0.00000 0.00000 0.41598 0.00000 0.00000 0.00000 -0.83195 0.00000 0.00000 -0.83195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.439 0.000 0.000 -344.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164447E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164447E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344075E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344075E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940296E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940296E-02 :DEN : DENSITY INTEGRALS = -6541.717964 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08508 -0.08508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08508 -0.66219 v5,v5c,v5x -0.74727 -0.08508 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247977 -3.4247977 -3.4185997 -3.4183048 -3.4183048 :EIG00006: -3.4171624 -2.4782962 -2.0548868 -2.0548868 -2.0547666 :EIG00011: -2.0547666 -2.0547124 -2.0538467 -2.0534206 -2.0533833 :EIG00016: -2.0525766 -2.0523169 -1.0826118 -1.0826118 -1.0813557 :EIG00021: -0.3961907 -0.2535363 0.0991009 0.2385433 0.2511028 :EIG00026: 0.2511028 0.3010462 0.3413858 0.3413858 0.4098940 :EIG00031: 0.4168540 0.4632558 0.4819258 0.4819258 0.5106910 :EIG00036: 0.6162564 0.6657925 0.6657925 0.7163224 0.7707840 :EIG00041: 0.8423577 0.8549118 0.8590564 0.8877376 0.8877376 :EIG00046: 0.9091138 1.1132913 1.1965156 1.1965156 1.2130062 :EIG00051: 1.2539294 1.2539294 1.4579401 1.4732095 1.4738587 :EIG00056: 1.4738587 1.4877332 1.5587770 1.6444392 1.6868603 :EIG00061: 1.8240656 1.8339107 1.8985599 1.8985599 1.9211249 :EIG00066: 1.9211249 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251103 0.282479 2.00000000 :BAN00027: 27 0.263301 0.309661 2.00000000 :BAN00028: 28 0.294392 0.341496 2.00000000 :BAN00029: 29 0.314368 0.374526 2.00000000 :BAN00030: 30 0.349417 0.414465 2.00000000 :BAN00031: 31 0.353731 0.463381 2.00000000 :BAN00032: 32 0.396441 0.470959 2.00000000 :BAN00033: 33 0.403208 0.485259 1.96433288 :BAN00034: 34 0.427844 0.515682 1.74955003 :BAN00035: 35 0.441973 0.567929 0.27589747 :BAN00036: 36 0.465519 0.631787 0.01021962 :BAN00037: 37 0.529338 0.673356 0.00000000 :BAN00038: 38 0.534268 0.737371 0.00000000 :BAN00039: 39 0.675759 0.800628 0.00000000 :BAN00040: 40 0.727969 0.839295 0.00000000 :BAN00041: 41 0.789177 0.889414 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2496 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.890742 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690902 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653283 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279593 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782305 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722052716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318147843 Ry :2S 001: 2S -59.244379791 Ry :2PP001: 2P* -50.946388777 Ry :2P 001: 2P -50.028983447 Ry :3S 001: 3S -5.913630738 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 260.979 0.000 0.000 260.979 :1S 002: 1S -860.156987435 Ry :2S 002: 2S -108.289681429 Ry :2PP002: 2P* -96.646190179 Ry :2P 002: 2P -93.958911863 Ry :3S 002: 3S -13.047762188 Ry :3PP002: 3P* -9.136771366 Ry :3P 002: 3P -8.767758972 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255947736 Ry :2S 003: 2S -29.454425620 Ry :2PP003: 2P* -23.783665809 Ry :2P 003: 2P -23.512596536 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005917 0.000000 14883.072796 14889.078713 :RTO002: 2 39.347873 0.000000 34991.529284 35030.877157 :RTO003: 3 61.081519 0.000000 6037.130090 6098.211609 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001328 :DIS : CHARGE DISTANCE ( 0.0003372 for atom 1 spin 1) 0.0002602 :BIG check (qbig,qrms,qtot) 0.112D-03 0.192D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01636 DISTAN 0.0001817 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003652 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9939 Expected 0.0498 Next 0.0314 All 0.9893 :INFO : Bounds 0.545D-01 0.200D+00 0.318D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.182 RED 0.994 PRED 0.050 NEXT 0.031 :INFO : DMIXM and Projections 0.545D-01 0.314D-01 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.202D-03 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.476D-03 |PRATT|= 0.931D-03 ANGLE= 117.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.460 0.000 0.000 -83.460 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.460 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04830 *10**21 V / m**2 V20 TOT/SRF= 1.77388 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02415 0.00000 0.00000 -1.02415 0.00000 0.00000 0.00000 -1.02415 0.00000 0.00000 -1.02415 0.00000 0.00000 0.00000 2.04830 0.00000 0.00000 2.04830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67571 *10**21 V / m**2 V20 TOT/SRF= 2.31723 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33786 0.00000 0.00000 -1.33786 0.00000 0.00000 0.00000 -1.33786 0.00000 0.00000 -1.33786 0.00000 0.00000 0.00000 2.67571 0.00000 0.00000 2.67571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37874E+00 :EFG003: EFG = -0.83051 *10**21 V / m**2 V20 TOT/SRF= -0.71925 -0.04080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41526 0.00000 0.00000 0.41526 0.00000 0.00000 0.00000 0.41526 0.00000 0.00000 0.41526 0.00000 0.00000 0.00000 -0.83051 0.00000 0.00000 -0.83051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.681 0.000 0.000 -344.681 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939472E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939472E-02 :DEN : DENSITY INTEGRALS = -6541.719158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74726 -0.08507 -0.66219 v5,v5c,v5x -0.74726 -0.08507 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247927 -3.4247927 -3.4186075 -3.4182997 -3.4182997 :EIG00006: -3.4171702 -2.4782959 -2.0548748 -2.0548748 -2.0547546 :EIG00011: -2.0547546 -2.0547002 -2.0538345 -2.0534091 -2.0533718 :EIG00016: -2.0525650 -2.0523053 -1.0826112 -1.0826112 -1.0813566 :EIG00021: -0.3961904 -0.2535354 0.0991014 0.2385452 0.2511007 :EIG00026: 0.2511007 0.3010495 0.3413844 0.3413844 0.4098909 :EIG00031: 0.4168495 0.4632610 0.4819234 0.4819234 0.5106966 :EIG00036: 0.6162557 0.6657932 0.6657932 0.7163213 0.7707867 :EIG00041: 0.8423587 0.8549126 0.8590556 0.8877366 0.8877366 :EIG00046: 0.9091108 1.1132896 1.1965163 1.1965163 1.2130078 :EIG00051: 1.2539293 1.2539293 1.4579381 1.4732086 1.4738581 :EIG00056: 1.4738581 1.4877329 1.5587772 1.6444385 1.6868588 :EIG00061: 1.8240636 1.8339093 1.8985596 1.8985596 1.9211234 :EIG00066: 1.9211234 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251101 0.282481 2.00000000 :BAN00027: 27 0.263302 0.309664 2.00000000 :BAN00028: 28 0.294393 0.341496 2.00000000 :BAN00029: 29 0.314370 0.374527 2.00000000 :BAN00030: 30 0.349417 0.414460 2.00000000 :BAN00031: 31 0.353728 0.463386 2.00000000 :BAN00032: 32 0.396442 0.470960 2.00000000 :BAN00033: 33 0.403207 0.485257 1.96433639 :BAN00034: 34 0.427842 0.515682 1.74956177 :BAN00035: 35 0.441970 0.567929 0.27589064 :BAN00036: 36 0.465521 0.631786 0.01021121 :BAN00037: 37 0.529339 0.673356 0.00000000 :BAN00038: 38 0.534269 0.737373 0.00000000 :BAN00039: 39 0.675760 0.800626 0.00000000 :BAN00040: 40 0.727969 0.839295 0.00000000 :BAN00041: 41 0.789177 0.889414 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2497 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.886616 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653440 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279593 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782146 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721812793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318132092 Ry :2S 001: 2S -59.244370864 Ry :2PP001: 2P* -50.946378947 Ry :2P 001: 2P -50.028973697 Ry :3S 001: 3S -5.913629768 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.161 0.000 0.000 261.161 :1S 002: 1S -860.156963047 Ry :2S 002: 2S -108.289660323 Ry :2PP002: 2P* -96.646168469 Ry :2P 002: 2P -93.958890235 Ry :3S 002: 3S -13.047749558 Ry :3PP002: 3P* -9.136758838 Ry :3P 002: 3P -8.767746612 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255934166 Ry :2S 003: 2S -29.454418044 Ry :2PP003: 2P* -23.783657543 Ry :2P 003: 2P -23.512588314 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005949 0.000000 14883.072447 14889.078396 :RTO002: 2 39.347756 0.000000 34991.528817 35030.876573 :RTO003: 3 61.081485 0.000000 6037.130019 6098.211504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001272 :DIS : CHARGE DISTANCE ( 0.0003462 for atom 1 spin 1) 0.0002695 :BIG check (qbig,qrms,qtot) 0.115D-03 0.199D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01632 DISTAN 0.0001796 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003741 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 1.0065 Expected 0.0314 Next 0.0226 All 1.0226 :INFO : Bounds 0.533D-01 0.200D+00 0.443D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.136 RED 1.006 PRED 0.031 NEXT 0.023 :INFO : DMIXM and Projections 0.533D-01 0.226D-01 :DIRP : |BROYD|= 0.897D-04 |PRATT|= 0.193D-03 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.931D-03 ANGLE= 79.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.520 0.000 0.000 -83.520 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.520 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04775 *10**21 V / m**2 V20 TOT/SRF= 1.77340 -0.02448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02388 0.00000 0.00000 -1.02388 0.00000 0.00000 0.00000 -1.02388 0.00000 0.00000 -1.02388 0.00000 0.00000 0.00000 2.04775 0.00000 0.00000 2.04775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67454 *10**21 V / m**2 V20 TOT/SRF= 2.31622 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33727 0.00000 0.00000 -1.33727 0.00000 0.00000 0.00000 -1.33727 0.00000 0.00000 -1.33727 0.00000 0.00000 0.00000 2.67454 0.00000 0.00000 2.67454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37873E+00 :EFG003: EFG = -0.82994 *10**21 V / m**2 V20 TOT/SRF= -0.71874 -0.04080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41497 0.00000 0.00000 0.41497 0.00000 0.00000 0.00000 0.41497 0.00000 0.00000 0.41497 0.00000 0.00000 0.00000 -0.82994 0.00000 0.00000 -0.82994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.531 0.000 0.000 -344.531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163354E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163354E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939025E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939025E-02 :DEN : DENSITY INTEGRALS = -6541.719284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08507 -0.66219 v5,v5c,v5x -0.74727 -0.08507 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247940 -3.4247940 -3.4186084 -3.4183010 -3.4183010 :EIG00006: -3.4171711 -2.4783058 -2.0548691 -2.0548691 -2.0547489 :EIG00011: -2.0547489 -2.0546944 -2.0538286 -2.0534039 -2.0533666 :EIG00016: -2.0525598 -2.0523001 -1.0826204 -1.0826204 -1.0813665 :EIG00021: -0.3961887 -0.2535336 0.0991019 0.2385461 0.2511011 :EIG00026: 0.2511011 0.3010500 0.3413853 0.3413853 0.4098898 :EIG00031: 0.4168488 0.4632606 0.4819230 0.4819230 0.5106961 :EIG00036: 0.6162504 0.6657921 0.6657921 0.7163204 0.7707874 :EIG00041: 0.8423518 0.8549124 0.8590490 0.8877306 0.8877306 :EIG00046: 0.9091111 1.1132864 1.1965166 1.1965166 1.2130073 :EIG00051: 1.2539294 1.2539294 1.4579373 1.4732086 1.4738570 :EIG00056: 1.4738570 1.4877323 1.5587765 1.6444374 1.6868528 :EIG00061: 1.8240626 1.8339079 1.8985581 1.8985581 1.9211211 :EIG00066: 1.9211211 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251101 0.282481 2.00000000 :BAN00027: 27 0.263303 0.309664 2.00000000 :BAN00028: 28 0.294393 0.341496 2.00000000 :BAN00029: 29 0.314371 0.374528 2.00000000 :BAN00030: 30 0.349417 0.414460 2.00000000 :BAN00031: 31 0.353728 0.463385 2.00000000 :BAN00032: 32 0.396442 0.470959 2.00000000 :BAN00033: 33 0.403207 0.485257 1.96433495 :BAN00034: 34 0.427841 0.515681 1.74956199 :BAN00035: 35 0.441969 0.567928 0.27589553 :BAN00036: 36 0.465521 0.631781 0.01020753 :BAN00037: 37 0.529338 0.673355 0.00000000 :BAN00038: 38 0.534269 0.737373 0.00000000 :BAN00039: 39 0.675760 0.800623 0.00000000 :BAN00040: 40 0.727964 0.839292 0.00000000 :BAN00041: 41 0.789174 0.889408 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2497 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.886753 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653582 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279607 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782095 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721780383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318130923 Ry :2S 001: 2S -59.244372616 Ry :2PP001: 2P* -50.946380368 Ry :2P 001: 2P -50.028975147 Ry :3S 001: 3S -5.913631215 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.093 0.000 0.000 261.093 :1S 002: 1S -860.156952606 Ry :2S 002: 2S -108.289651037 Ry :2PP002: 2P* -96.646158962 Ry :2P 002: 2P -93.958880758 Ry :3S 002: 3S -13.047743675 Ry :3PP002: 3P* -9.136753004 Ry :3P 002: 3P -8.767740850 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255953471 Ry :2S 003: 2S -29.454433601 Ry :2PP003: 2P* -23.783673530 Ry :2P 003: 2P -23.512604274 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005929 0.000000 14883.072476 14889.078406 :RTO002: 2 39.347687 0.000000 34991.528629 35030.876316 :RTO003: 3 61.081582 0.000000 6037.130079 6098.211661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003278 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001153 :DIS : CHARGE DISTANCE ( 0.0003278 for atom 1 spin 1) 0.0002631 :BIG check (qbig,qrms,qtot) 0.109D-03 0.194D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01629 DISTAN 0.0001778 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003735 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 0.9942 Expected 0.0226 Next 0.0213 All 0.9981 :INFO : Bounds 0.534D-01 0.200D+00 0.470D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.092 RED 0.994 PRED 0.023 NEXT 0.021 :INFO : DMIXM and Projections 0.534D-01 0.213D-01 :DIRP : |BROYD|= 0.215D-04 |PRATT|= 0.189D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.662D-04 |PRATT|= 0.930D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.438 0.000 0.000 -83.438 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.438 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04782 *10**21 V / m**2 V20 TOT/SRF= 1.77346 -0.02448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02391 0.00000 0.00000 -1.02391 0.00000 0.00000 0.00000 -1.02391 0.00000 0.00000 -1.02391 0.00000 0.00000 0.00000 2.04782 0.00000 0.00000 2.04782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67433 *10**21 V / m**2 V20 TOT/SRF= 2.31604 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33717 0.00000 0.00000 -1.33717 0.00000 0.00000 0.00000 -1.33717 0.00000 0.00000 -1.33717 0.00000 0.00000 0.00000 2.67433 0.00000 0.00000 2.67433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37873E+00 :EFG003: EFG = -0.82979 *10**21 V / m**2 V20 TOT/SRF= -0.71862 -0.04080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41490 0.00000 0.00000 0.41490 0.00000 0.00000 0.00000 0.41490 0.00000 0.00000 0.41490 0.00000 0.00000 0.00000 -0.82979 0.00000 0.00000 -0.82979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.489 0.000 0.000 -344.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938871E-02 :DEN : DENSITY INTEGRALS = -6541.719168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08507 -0.66219 v5,v5c,v5x -0.74727 -0.08507 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247945 -3.4247945 -3.4186093 -3.4183016 -3.4183016 :EIG00006: -3.4171720 -2.4783073 -2.0548696 -2.0548696 -2.0547494 :EIG00011: -2.0547494 -2.0546949 -2.0538291 -2.0534046 -2.0533672 :EIG00016: -2.0525605 -2.0523007 -1.0826217 -1.0826217 -1.0813681 :EIG00021: -0.3961889 -0.2535337 0.0991016 0.2385462 0.2511007 :EIG00026: 0.2511007 0.3010499 0.3413851 0.3413851 0.4098892 :EIG00031: 0.4168482 0.4632604 0.4819226 0.4819226 0.5106957 :EIG00036: 0.6162493 0.6657914 0.6657914 0.7163199 0.7707870 :EIG00041: 0.8423507 0.8549122 0.8590477 0.8877297 0.8877297 :EIG00046: 0.9091109 1.1132857 1.1965164 1.1965164 1.2130067 :EIG00051: 1.2539292 1.2539292 1.4579369 1.4732082 1.4738565 :EIG00056: 1.4738565 1.4877320 1.5587761 1.6444370 1.6868515 :EIG00061: 1.8240623 1.8339076 1.8985577 1.8985577 1.9211206 :EIG00066: 1.9211206 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251101 0.282481 2.00000000 :BAN00027: 27 0.263303 0.309664 2.00000000 :BAN00028: 28 0.294393 0.341496 2.00000000 :BAN00029: 29 0.314371 0.374527 2.00000000 :BAN00030: 30 0.349417 0.414459 2.00000000 :BAN00031: 31 0.353728 0.463385 2.00000000 :BAN00032: 32 0.396441 0.470958 2.00000000 :BAN00033: 33 0.403207 0.485256 1.96433263 :BAN00034: 34 0.427840 0.515680 1.74955706 :BAN00035: 35 0.441969 0.567928 0.27589164 :BAN00036: 36 0.465521 0.631780 0.01020571 :BAN00037: 37 0.529338 0.673354 0.00000000 :BAN00038: 38 0.534268 0.737373 0.00000000 :BAN00039: 39 0.675760 0.800623 0.00000000 :BAN00040: 40 0.727963 0.839291 0.00000000 :BAN00041: 41 0.789173 0.889407 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2497 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.886623 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653592 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279609 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782085 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721819654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318131604 Ry :2S 001: 2S -59.244373840 Ry :2PP001: 2P* -50.946381539 Ry :2P 001: 2P -50.028976322 Ry :3S 001: 3S -5.913631960 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.073 0.000 0.000 261.073 :1S 002: 1S -860.156953536 Ry :2S 002: 2S -108.289651852 Ry :2PP002: 2P* -96.646159798 Ry :2P 002: 2P -93.958881591 Ry :3S 002: 3S -13.047744264 Ry :3PP002: 3P* -9.136753592 Ry :3P 002: 3P -8.767741433 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255956533 Ry :2S 003: 2S -29.454436021 Ry :2PP003: 2P* -23.783676024 Ry :2P 003: 2P -23.512606763 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005924 0.000000 14883.072503 14889.078427 :RTO002: 2 39.347693 0.000000 34991.528607 35030.876300 :RTO003: 3 61.081596 0.000000 6037.130091 6098.211687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001145 :DIS : CHARGE DISTANCE ( 0.0003225 for atom 1 spin 1) 0.0002609 :BIG check (qbig,qrms,qtot) 0.107D-03 0.192D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01627 DISTAN 0.0001776 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003744 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 1.0009 Expected 0.0213 Next 0.0204 All 1.0023 :INFO : Bounds 0.533D-01 0.200D+00 0.490D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 1.001 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.533D-01 0.204D-01 :DIRP : |BROYD|= 0.271D-04 |PRATT|= 0.187D-03 ANGLE= 104.1 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.930D-03 ANGLE= 140.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901402 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.416 0.000 0.000 -83.416 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.416 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.416000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04826 *10**21 V / m**2 V20 TOT/SRF= 1.77384 -0.02448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02413 0.00000 0.00000 -1.02413 0.00000 0.00000 0.00000 -1.02413 0.00000 0.00000 -1.02413 0.00000 0.00000 0.00000 2.04826 0.00000 0.00000 2.04826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.67431 *10**21 V / m**2 V20 TOT/SRF= 2.31602 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33716 0.00000 0.00000 -1.33716 0.00000 0.00000 0.00000 -1.33716 0.00000 0.00000 -1.33716 0.00000 0.00000 0.00000 2.67431 0.00000 0.00000 2.67431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37873E+00 :EFG003: EFG = -0.82966 *10**21 V / m**2 V20 TOT/SRF= -0.71850 -0.04079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41483 0.00000 0.00000 0.41483 0.00000 0.00000 0.00000 0.41483 0.00000 0.00000 0.41483 0.00000 0.00000 0.00000 -0.82966 0.00000 0.00000 -0.82966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.488 0.000 0.000 -344.488 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343803E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343803E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938709E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938709E-02 :DEN : DENSITY INTEGRALS = -6541.719006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08507 -0.66219 v5,v5c,v5x -0.74727 -0.08507 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247946 -3.4247946 -3.4186112 -3.4183017 -3.4183017 :EIG00006: -3.4171738 -2.4783063 -2.0548718 -2.0548718 -2.0547516 :EIG00011: -2.0547516 -2.0546970 -2.0538313 -2.0534067 -2.0533694 :EIG00016: -2.0525626 -2.0523029 -1.0826207 -1.0826207 -1.0813672 :EIG00021: -0.3961896 -0.2535346 0.0991010 0.2385460 0.2510998 :EIG00026: 0.2510998 0.3010498 0.3413842 0.3413842 0.4098881 :EIG00031: 0.4168471 0.4632606 0.4819217 0.4819217 0.5106958 :EIG00036: 0.6162493 0.6657906 0.6657906 0.7163195 0.7707863 :EIG00041: 0.8423514 0.8549119 0.8590480 0.8877302 0.8877302 :EIG00046: 0.9091102 1.1132856 1.1965159 1.1965159 1.2130062 :EIG00051: 1.2539288 1.2539288 1.4579364 1.4732076 1.4738560 :EIG00056: 1.4738560 1.4877318 1.5587756 1.6444367 1.6868514 :EIG00061: 1.8240620 1.8339074 1.8985576 1.8985576 1.9211204 :EIG00066: 1.9211204 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251100 0.282480 2.00000000 :BAN00027: 27 0.263303 0.309664 2.00000000 :BAN00028: 28 0.294392 0.341495 2.00000000 :BAN00029: 29 0.314370 0.374527 2.00000000 :BAN00030: 30 0.349416 0.414458 2.00000000 :BAN00031: 31 0.353727 0.463385 2.00000000 :BAN00032: 32 0.396441 0.470958 2.00000000 :BAN00033: 33 0.403206 0.485256 1.96433644 :BAN00034: 34 0.427839 0.515679 1.74957009 :BAN00035: 35 0.441968 0.567927 0.27589784 :BAN00036: 36 0.465520 0.631780 0.01020789 :BAN00037: 37 0.529337 0.673353 0.00000000 :BAN00038: 38 0.534268 0.737373 0.00000000 :BAN00039: 39 0.675759 0.800622 0.00000000 :BAN00040: 40 0.727963 0.839291 0.00000000 :BAN00041: 41 0.789173 0.889408 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2497 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.886032 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653569 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279606 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721882081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318132008 Ry :2S 001: 2S -59.244374592 Ry :2PP001: 2P* -50.946382254 Ry :2P 001: 2P -50.028977040 Ry :3S 001: 3S -5.913632659 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.075 0.000 0.000 261.075 :1S 002: 1S -860.156957312 Ry :2S 002: 2S -108.289655223 Ry :2PP002: 2P* -96.646163247 Ry :2P 002: 2P -93.958885030 Ry :3S 002: 3S -13.047746529 Ry :3PP002: 3P* -9.136755843 Ry :3P 002: 3P -8.767743662 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255953863 Ry :2S 003: 2S -29.454433970 Ry :2PP003: 2P* -23.783673901 Ry :2P 003: 2P -23.512604646 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005924 0.000000 14883.072515 14889.078440 :RTO002: 2 39.347718 0.000000 34991.528609 35030.876327 :RTO003: 3 61.081582 0.000000 6037.130085 6098.211668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901402 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002713 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001172 :DIS : CHARGE DISTANCE ( 0.0003209 for atom 1 spin 1) 0.0002603 :BIG check (qbig,qrms,qtot) 0.107D-03 0.192D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01626 DISTAN 0.0001781 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003769 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 1.0045 Expected 0.0204 Next 0.0204 All 1.0064 :INFO : Bounds 0.530D-01 0.200D+00 0.491D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.008 RED 1.004 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.530D-01 0.204D-01 :DIRP : |BROYD|= 0.601D-05 |PRATT|= 0.184D-03 ANGLE= 162.0 DEGREES :DIRB : |BROYD|= 0.218D-04 |PRATT|= 0.929D-03 ANGLE= 162.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.413 0.000 0.000 -83.413 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.413 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.413000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04850 *10**21 V / m**2 V20 TOT/SRF= 1.77405 -0.02448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02425 0.00000 0.00000 -1.02425 0.00000 0.00000 0.00000 -1.02425 0.00000 0.00000 -1.02425 0.00000 0.00000 0.00000 2.04850 0.00000 0.00000 2.04850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.67438 *10**21 V / m**2 V20 TOT/SRF= 2.31608 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33719 0.00000 0.00000 -1.33719 0.00000 0.00000 0.00000 -1.33719 0.00000 0.00000 -1.33719 0.00000 0.00000 0.00000 2.67438 0.00000 0.00000 2.67438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37873E+00 :EFG003: EFG = -0.82967 *10**21 V / m**2 V20 TOT/SRF= -0.71852 -0.04079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41484 0.00000 0.00000 0.41484 0.00000 0.00000 0.00000 0.41484 0.00000 0.00000 0.41484 0.00000 0.00000 0.00000 -0.82967 0.00000 0.00000 -0.82967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.485 0.000 0.000 -344.485 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938714E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938714E-02 :DEN : DENSITY INTEGRALS = -6541.719005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08507 -0.66219 v5,v5c,v5x -0.74727 -0.08507 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247943 -3.4247943 -3.4186118 -3.4183014 -3.4183014 :EIG00006: -3.4171744 -2.4783062 -2.0548717 -2.0548717 -2.0547516 :EIG00011: -2.0547516 -2.0546970 -2.0538313 -2.0534067 -2.0533694 :EIG00016: -2.0525626 -2.0523028 -1.0826206 -1.0826206 -1.0813671 :EIG00021: -0.3961896 -0.2535345 0.0991011 0.2385462 0.2510997 :EIG00026: 0.2510997 0.3010501 0.3413842 0.3413842 0.4098878 :EIG00031: 0.4168467 0.4632609 0.4819216 0.4819216 0.5106961 :EIG00036: 0.6162493 0.6657905 0.6657905 0.7163195 0.7707864 :EIG00041: 0.8423515 0.8549121 0.8590481 0.8877302 0.8877302 :EIG00046: 0.9091100 1.1132855 1.1965160 1.1965160 1.2130062 :EIG00051: 1.2539289 1.2539289 1.4579364 1.4732076 1.4738560 :EIG00056: 1.4738560 1.4877319 1.5587757 1.6444367 1.6868514 :EIG00061: 1.8240619 1.8339075 1.8985576 1.8985576 1.9211204 :EIG00066: 1.9211204 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251100 0.282480 2.00000000 :BAN00027: 27 0.263303 0.309664 2.00000000 :BAN00028: 28 0.294392 0.341495 2.00000000 :BAN00029: 29 0.314371 0.374527 2.00000000 :BAN00030: 30 0.349416 0.414457 2.00000000 :BAN00031: 31 0.353727 0.463386 2.00000000 :BAN00032: 32 0.396441 0.470958 2.00000000 :BAN00033: 33 0.403206 0.485255 1.96433738 :BAN00034: 34 0.427839 0.515679 1.74957380 :BAN00035: 35 0.441968 0.567927 0.27589931 :BAN00036: 36 0.465520 0.631780 0.01020800 :BAN00037: 37 0.529337 0.673353 0.00000000 :BAN00038: 38 0.534268 0.737373 0.00000000 :BAN00039: 39 0.675759 0.800622 0.00000000 :BAN00040: 40 0.727963 0.839291 0.00000000 :BAN00041: 41 0.789173 0.889408 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2497 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.885745 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653569 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279606 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721880554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318132108 Ry :2S 001: 2S -59.244374563 Ry :2PP001: 2P* -50.946382239 Ry :2P 001: 2P -50.028977023 Ry :3S 001: 3S -5.913632673 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.072 0.000 0.000 261.072 :1S 002: 1S -860.156957508 Ry :2S 002: 2S -108.289655378 Ry :2PP002: 2P* -96.646163412 Ry :2P 002: 2P -93.958885193 Ry :3S 002: 3S -13.047746491 Ry :3PP002: 3P* -9.136755804 Ry :3P 002: 3P -8.767743620 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255954004 Ry :2S 003: 2S -29.454433967 Ry :2PP003: 2P* -23.783673914 Ry :2P 003: 2P -23.512604657 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005925 0.000000 14883.072517 14889.078442 :RTO002: 2 39.347715 0.000000 34991.528616 35030.876332 :RTO003: 3 61.081582 0.000000 6037.130087 6098.211669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898538 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002721 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001176 :DIS : CHARGE DISTANCE ( 0.0003217 for atom 1 spin 1) 0.0002610 :BIG check (qbig,qrms,qtot) 0.107D-03 0.192D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01626 DISTAN 0.0001784 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003776 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 1.0020 Expected 0.0204 Next 0.0197 All 1.0018 :INFO : Bounds 0.529D-01 0.200D+00 0.507D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 1.002 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.529D-01 0.197D-01 :DIRP : |BROYD|= 0.812D-04 |PRATT|= 0.182D-03 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.325D-03 |PRATT|= 0.929D-03 ANGLE= 15.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.413 0.000 0.000 -83.413 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.413 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.413000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04498 *10**21 V / m**2 V20 TOT/SRF= 1.77100 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02249 0.00000 0.00000 -1.02249 0.00000 0.00000 0.00000 -1.02249 0.00000 0.00000 -1.02249 0.00000 0.00000 0.00000 2.04498 0.00000 0.00000 2.04498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.67347 *10**21 V / m**2 V20 TOT/SRF= 2.31530 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33674 0.00000 0.00000 -1.33674 0.00000 0.00000 0.00000 -1.33674 0.00000 0.00000 -1.33674 0.00000 0.00000 0.00000 2.67347 0.00000 0.00000 2.67347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37873E+00 :EFG003: EFG = -0.82953 *10**21 V / m**2 V20 TOT/SRF= -0.71840 -0.04079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41477 0.00000 0.00000 0.41477 0.00000 0.00000 0.00000 0.41477 0.00000 0.00000 0.41477 0.00000 0.00000 0.00000 -0.82953 0.00000 0.00000 -0.82953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.551 0.000 0.000 -344.551 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938684E-02 :DEN : DENSITY INTEGRALS = -6541.718978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08507 -0.66219 v5,v5c,v5x -0.74727 -0.08507 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247986 -3.4247986 -3.4186030 -3.4183057 -3.4183057 :EIG00006: -3.4171656 -2.4783065 -2.0548731 -2.0548731 -2.0547529 :EIG00011: -2.0547529 -2.0546983 -2.0538326 -2.0534081 -2.0533707 :EIG00016: -2.0525640 -2.0523042 -1.0826208 -1.0826208 -1.0813677 :EIG00021: -0.3961906 -0.2535358 0.0991004 0.2385428 0.2511012 :EIG00026: 0.2511012 0.3010455 0.3413847 0.3413847 0.4098920 :EIG00031: 0.4168517 0.4632551 0.4819233 0.4819233 0.5106908 :EIG00036: 0.6162499 0.6657915 0.6657915 0.7163193 0.7707845 :EIG00041: 0.8423514 0.8549103 0.8590477 0.8877296 0.8877296 :EIG00046: 0.9091121 1.1132873 1.1965147 1.1965147 1.2130058 :EIG00051: 1.2539282 1.2539282 1.4579358 1.4732078 1.4738566 :EIG00056: 1.4738566 1.4877308 1.5587748 1.6444369 1.6868522 :EIG00061: 1.8240632 1.8339074 1.8985567 1.8985567 1.9211208 :EIG00066: 1.9211208 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251101 0.282479 2.00000000 :BAN00027: 27 0.263300 0.309660 2.00000000 :BAN00028: 28 0.294391 0.341494 2.00000000 :BAN00029: 29 0.314368 0.374525 2.00000000 :BAN00030: 30 0.349415 0.414462 2.00000000 :BAN00031: 31 0.353729 0.463380 2.00000000 :BAN00032: 32 0.396440 0.470957 2.00000000 :BAN00033: 33 0.403206 0.485257 1.96433472 :BAN00034: 34 0.427841 0.515681 1.74955126 :BAN00035: 35 0.441970 0.567927 0.27590066 :BAN00036: 36 0.465519 0.631781 0.01021336 :BAN00037: 37 0.529337 0.673354 0.00000000 :BAN00038: 38 0.534267 0.737370 0.00000000 :BAN00039: 39 0.675758 0.800623 0.00000000 :BAN00040: 40 0.727963 0.839291 0.00000000 :BAN00041: 41 0.789173 0.889407 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2496 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.889928 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653564 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279607 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.721916313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318131143 Ry :2S 001: 2S -59.244375108 Ry :2PP001: 2P* -50.946382629 Ry :2P 001: 2P -50.028977427 Ry :3S 001: 3S -5.913632686 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.119 0.000 0.000 261.119 :1S 002: 1S -860.156956490 Ry :2S 002: 2S -108.289654706 Ry :2PP002: 2P* -96.646162643 Ry :2P 002: 2P -93.958884438 Ry :3S 002: 3S -13.047747812 Ry :3PP002: 3P* -9.136757139 Ry :3P 002: 3P -8.767744992 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255950446 Ry :2S 003: 2S -29.454432546 Ry :2PP003: 2P* -23.783672256 Ry :2P 003: 2P -23.512603014 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005914 0.000000 14883.072497 14889.078412 :RTO002: 2 39.347754 0.000000 34991.528545 35030.876299 :RTO003: 3 61.081580 0.000000 6037.130058 6098.211638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767907 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898580 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003130 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002619 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001139 :DIS : CHARGE DISTANCE ( 0.0003130 for atom 1 spin 1) 0.0002527 :BIG check (qbig,qrms,qtot) 0.104D-03 0.186D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01624 DISTAN 0.0001732 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003673 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.9718 Expected 0.0197 Next 0.0200 All 0.9728 :INFO : Bounds 0.543D-01 0.200D+00 0.499D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.915 RED 0.972 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.543D-01 0.200D-01 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.180D-03 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.546D-04 |PRATT|= 0.929D-03 ANGLE= 15.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0807050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901341 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996562 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.432 0.000 0.000 -83.432 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.432 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.432000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.04450 *10**21 V / m**2 V20 TOT/SRF= 1.77059 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02225 0.00000 0.00000 -1.02225 0.00000 0.00000 0.00000 -1.02225 0.00000 0.00000 -1.02225 0.00000 0.00000 0.00000 2.04450 0.00000 0.00000 2.04450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.67332 *10**21 V / m**2 V20 TOT/SRF= 2.31516 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33666 0.00000 0.00000 -1.33666 0.00000 0.00000 0.00000 -1.33666 0.00000 0.00000 -1.33666 0.00000 0.00000 0.00000 2.67332 0.00000 0.00000 2.67332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37873E+00 :EFG003: EFG = -0.82951 *10**21 V / m**2 V20 TOT/SRF= -0.71838 -0.04079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41476 0.00000 0.00000 0.41476 0.00000 0.00000 0.00000 0.41476 0.00000 0.00000 0.41476 0.00000 0.00000 0.00000 -0.82951 0.00000 0.00000 -0.82951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.556 0.000 0.000 -344.556 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343592E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343592E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938678E-02 :DEN : DENSITY INTEGRALS = -6541.718950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74727 -0.08507 -0.66219 v5,v5c,v5x -0.74727 -0.08507 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4247992 -3.4247992 -3.4186017 -3.4183063 -3.4183063 :EIG00006: -3.4171643 -2.4783068 -2.0548735 -2.0548735 -2.0547533 :EIG00011: -2.0547533 -2.0546987 -2.0538330 -2.0534085 -2.0533711 :EIG00016: -2.0525644 -2.0523046 -1.0826210 -1.0826210 -1.0813681 :EIG00021: -0.3961907 -0.2535359 0.0991004 0.2385424 0.2511015 :EIG00026: 0.2511015 0.3010450 0.3413848 0.3413848 0.4098926 :EIG00031: 0.4168525 0.4632544 0.4819236 0.4819236 0.5106901 :EIG00036: 0.6162498 0.6657916 0.6657916 0.7163193 0.7707842 :EIG00041: 0.8423511 0.8549101 0.8590475 0.8877294 0.8877294 :EIG00046: 0.9091124 1.1132874 1.1965145 1.1965145 1.2130057 :EIG00051: 1.2539281 1.2539281 1.4579356 1.4732078 1.4738567 :EIG00056: 1.4738567 1.4877306 1.5587746 1.6444369 1.6868522 :EIG00061: 1.8240633 1.8339074 1.8985566 1.8985566 1.9211208 :EIG00066: 1.9211208 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251101 0.282479 2.00000000 :BAN00027: 27 0.263300 0.309660 2.00000000 :BAN00028: 28 0.294391 0.341494 2.00000000 :BAN00029: 29 0.314367 0.374525 2.00000000 :BAN00030: 30 0.349415 0.414463 2.00000000 :BAN00031: 31 0.353729 0.463379 2.00000000 :BAN00032: 32 0.396440 0.470957 2.00000000 :BAN00033: 33 0.403206 0.485257 1.96433456 :BAN00034: 34 0.427842 0.515682 1.74954916 :BAN00035: 35 0.441971 0.567927 0.27590186 :BAN00036: 36 0.465519 0.631780 0.01021442 :BAN00037: 37 0.529337 0.673354 0.00000000 :BAN00038: 38 0.534267 0.737370 0.00000000 :BAN00039: 39 0.675758 0.800623 0.00000000 :BAN00040: 40 0.727963 0.839291 0.00000000 :BAN00041: 41 0.789173 0.889407 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97410 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2229 0.0310 2.1342 4.3331 0.0000 1.2496 1.2955 1.1673 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2177 0.3979 0.2526 6.1446 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.890526 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5000 0.2532 0.0645 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653554 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279608 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2857 0.3346 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782064 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000010 :SUM : SUM OF EIGENVALUES = -86.721919438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318131165 Ry :2S 001: 2S -59.244375283 Ry :2PP001: 2P* -50.946382790 Ry :2P 001: 2P -50.028977590 Ry :3S 001: 3S -5.913632649 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.123 0.000 0.000 261.123 :1S 002: 1S -860.156956889 Ry :2S 002: 2S -108.289655066 Ry :2PP002: 2P* -96.646163007 Ry :2P 002: 2P -93.958884801 Ry :3S 002: 3S -13.047748206 Ry :3PP002: 3P* -9.136757532 Ry :3P 002: 3P -8.767745386 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255950601 Ry :2S 003: 2S -29.454432818 Ry :2PP003: 2P* -23.783672515 Ry :2P 003: 2P -23.512603274 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005912 0.000000 14883.072503 14889.078415 :RTO002: 2 39.347762 0.000000 34991.528543 35030.876305 :RTO003: 3 61.081583 0.000000 6037.130056 6098.211639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99609 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0807050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901341 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001127 :DIS : CHARGE DISTANCE ( 0.0003124 for atom 1 spin 1) 0.0002515 :BIG check (qbig,qrms,qtot) 0.104D-03 0.185D-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 10.01624 DISTAN 0.0001724 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0003657 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9955 Expected 0.0200 Next 0.1974 All 0.9956 :INFO : Bounds 0.546D-01 0.200D+00 0.506D+00 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.424 RED 0.996 PRED 0.020 NEXT 0.197 :INFO : DMIXM and Projections 0.546D-01 0.197D+00 :DIRP : |BROYD|= 0.289D-02 |PRATT|= 0.203D-03 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.116D-01 |PRATT|= 0.933D-03 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996556 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.433 0.000 0.000 -83.433 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.433 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.433000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45124E+00 :EFG001: EFG = 1.93719 *10**21 V / m**2 V20 TOT/SRF= 1.67765 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96859 0.00000 0.00000 -0.96859 0.00000 0.00000 0.00000 -0.96859 0.00000 0.00000 -0.96859 0.00000 0.00000 0.00000 1.93719 0.00000 0.00000 1.93719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.64723 *10**21 V / m**2 V20 TOT/SRF= 2.29256 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32361 0.00000 0.00000 -1.32361 0.00000 0.00000 0.00000 -1.32361 0.00000 0.00000 -1.32361 0.00000 0.00000 0.00000 2.64723 0.00000 0.00000 2.64723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37870E+00 :EFG003: EFG = -0.82891 *10**21 V / m**2 V20 TOT/SRF= -0.71785 -0.04077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41445 0.00000 0.00000 0.41445 0.00000 0.00000 0.00000 0.41445 0.00000 0.00000 0.41445 0.00000 0.00000 0.00000 -0.82891 0.00000 0.00000 -0.82891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.473 0.000 0.000 -346.473 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337271E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337271E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941201E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941201E-02 :DEN : DENSITY INTEGRALS = -6541.718992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08510 -0.08510 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74728 -0.08510 -0.66218 v5,v5c,v5x -0.74728 -0.08510 -0.66218 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248978 -3.4248978 -3.4184050 -3.4184050 -3.4182866 :EIG00006: -3.4168489 -2.4783412 -2.0549134 -2.0549134 -2.0547932 :EIG00011: -2.0547932 -2.0547378 -2.0538720 -2.0534493 -2.0534119 :EIG00016: -2.0526057 -2.0523459 -1.0826511 -1.0826511 -1.0814078 :EIG00021: -0.3962118 -0.2535632 0.0990920 0.2384569 0.2511739 :EIG00026: 0.2511739 0.3009376 0.3414220 0.3414220 0.4100486 :EIG00031: 0.4170399 0.4631055 0.4820026 0.4820026 0.5105616 :EIG00036: 0.6162567 0.6658358 0.6658358 0.7163163 0.7707366 :EIG00041: 0.8423251 0.8548704 0.8590262 0.8876987 0.8876987 :EIG00046: 0.9091946 1.1133399 1.1964864 1.1964864 1.2129995 :EIG00051: 1.2539139 1.2539139 1.4579220 1.4732203 1.4738832 :EIG00056: 1.4738832 1.4876996 1.5587582 1.6444466 1.6868727 :EIG00061: 1.8241056 1.8339106 1.8985312 1.8985312 1.9211356 :EIG00066: 1.9211356 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251174 0.282446 2.00000000 :BAN00027: 27 0.263231 0.309568 2.00000000 :BAN00028: 28 0.294376 0.341497 2.00000000 :BAN00029: 29 0.314308 0.374494 2.00000000 :BAN00030: 30 0.349418 0.414642 2.00000000 :BAN00031: 31 0.353802 0.463230 2.00000000 :BAN00032: 32 0.396453 0.470940 2.00000000 :BAN00033: 33 0.403252 0.485341 1.96430806 :BAN00034: 34 0.427941 0.515775 1.74907423 :BAN00035: 35 0.442085 0.567953 0.27614526 :BAN00036: 36 0.465499 0.631801 0.01047245 :BAN00037: 37 0.529355 0.673398 0.00000000 :BAN00038: 38 0.534280 0.737306 0.00000000 :BAN00039: 39 0.675734 0.800635 0.00000000 :BAN00040: 40 0.727956 0.839274 0.00000000 :BAN00041: 41 0.789178 0.889381 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97415 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56674 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2225 0.0310 2.1342 4.3331 0.0000 1.2487 1.2970 1.1680 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3782 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3056 0.2177 0.3979 0.2526 6.1442 0.3935 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.024003 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2790 1.5001 0.2532 0.0646 0.3722 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.652655 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279750 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2858 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.782144 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.722105891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9350800461 = 26.2671261103 sum_i Sigma_oo(i)*n(i)/2= 82.5044951616 *n/2= 82.5140017985 :EORB -0.673089141796 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318090517 Ry :2S 001: 2S -59.244361619 Ry :2PP001: 2P* -50.946366637 Ry :2P 001: 2P -50.028961645 Ry :3S 001: 3S -5.913594759 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.410 0.000 0.000 262.410 :1S 002: 1S -860.156940116 Ry :2S 002: 2S -108.289645115 Ry :2PP002: 2P* -96.646150883 Ry :2P 002: 2P -93.958872970 Ry :3S 002: 3S -13.047787523 Ry :3PP002: 3P* -9.136797195 Ry :3P 002: 3P -8.767785974 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255895994 Ry :2S 003: 2S -29.454429451 Ry :2PP003: 2P* -23.783663483 Ry :2P 003: 2P -23.512594585 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005472 0.000000 14883.072242 14889.077714 :RTO002: 2 39.348923 0.000000 34991.527348 35030.876272 :RTO003: 3 61.081804 0.000000 6037.129314 6098.211118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001444 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001063 :DIS : CHARGE DISTANCE ( 0.0002502 for atom 1 spin 1) 0.0001791 :BIG check (qbig,qrms,qtot) 0.834D-04 0.133D-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 10.01610 DISTAN 0.0000372 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000831 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.2216 Expected 0.1974 Next 0.9533 All 0.2266 :INFO : Bounds 0.109D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.447 RED 0.222 PRED 0.197 NEXT 0.953 :INFO : DMIXM and Projections 0.105D+00 0.953D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.846D-04 ANGLE= 39.8 DEGREES :DIRB : |BROYD|= 0.535D-03 |PRATT|= 0.407D-03 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899644 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.063 0.000 0.000 -84.063 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.063 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45124E+00 :EFG001: EFG = 1.94041 *10**21 V / m**2 V20 TOT/SRF= 1.68044 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97020 0.00000 0.00000 -0.97020 0.00000 0.00000 0.00000 -0.97020 0.00000 0.00000 -0.97020 0.00000 0.00000 0.00000 1.94041 0.00000 0.00000 1.94041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.64617 *10**21 V / m**2 V20 TOT/SRF= 2.29165 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32309 0.00000 0.00000 -1.32309 0.00000 0.00000 0.00000 -1.32309 0.00000 0.00000 -1.32309 0.00000 0.00000 0.00000 2.64617 0.00000 0.00000 2.64617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37870E+00 :EFG003: EFG = -0.82807 *10**21 V / m**2 V20 TOT/SRF= -0.71713 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41404 0.00000 0.00000 0.41404 0.00000 0.00000 0.00000 0.41404 0.00000 0.00000 0.41404 0.00000 0.00000 0.00000 -0.82807 0.00000 0.00000 -0.82807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.255 0.000 0.000 -346.255 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940037E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940037E-02 :DEN : DENSITY INTEGRALS = -6541.715853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08509 -0.08509 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74728 -0.08509 -0.66218 v5,v5c,v5x -0.74728 -0.08509 -0.66218 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249355 -3.4249355 -3.4184430 -3.4184430 -3.4183329 :EIG00006: -3.4168952 -2.4783421 -2.0549191 -2.0549191 -2.0547989 :EIG00011: -2.0547989 -2.0547431 -2.0538774 -2.0534561 -2.0534187 :EIG00016: -2.0526124 -2.0523526 -1.0826510 -1.0826510 -1.0814096 :EIG00021: -0.3962128 -0.2535644 0.0990888 0.2384429 0.2511540 :EIG00026: 0.2511540 0.3009128 0.3414083 0.3414083 0.4100199 :EIG00031: 0.4170059 0.4630746 0.4819786 0.4819786 0.5105291 :EIG00036: 0.6162553 0.6658205 0.6658205 0.7163145 0.7707305 :EIG00041: 0.8423268 0.8548585 0.8590241 0.8876976 0.8876976 :EIG00046: 0.9091810 1.1133339 1.1964828 1.1964828 1.2129954 :EIG00051: 1.2539122 1.2539122 1.4579186 1.4732183 1.4738771 :EIG00056: 1.4738771 1.4876968 1.5587490 1.6444409 1.6868684 :EIG00061: 1.8241011 1.8339068 1.8985298 1.8985298 1.9211300 :EIG00066: 1.9211300 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251154 0.282438 2.00000000 :BAN00027: 27 0.263219 0.309543 2.00000000 :BAN00028: 28 0.294364 0.341474 2.00000000 :BAN00029: 29 0.314288 0.374466 2.00000000 :BAN00030: 30 0.349395 0.414609 2.00000000 :BAN00031: 31 0.353779 0.463199 2.00000000 :BAN00032: 32 0.396428 0.470932 2.00000000 :BAN00033: 33 0.403221 0.485316 1.96432940 :BAN00034: 34 0.427912 0.515753 1.74910854 :BAN00035: 35 0.442050 0.567932 0.27615302 :BAN00036: 36 0.465489 0.631797 0.01042135 :BAN00037: 37 0.529324 0.673382 0.00000000 :BAN00038: 38 0.534249 0.737298 0.00000000 :BAN00039: 39 0.675728 0.800627 0.00000000 :BAN00040: 40 0.727952 0.839268 0.00000000 :BAN00041: 41 0.789174 0.889379 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56676 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2458 1.2984 1.1670 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3979 0.2525 6.1438 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.084676 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644201 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280012 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775896 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719376746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318154721 Ry :2S 001: 2S -59.244423377 Ry :2PP001: 2P* -50.946428978 Ry :2P 001: 2P -50.029023928 Ry :3S 001: 3S -5.913637227 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.294 0.000 0.000 262.294 :1S 002: 1S -860.156963156 Ry :2S 002: 2S -108.289664178 Ry :2PP002: 2P* -96.646170773 Ry :2P 002: 2P -93.958892751 Ry :3S 002: 3S -13.047794137 Ry :3PP002: 3P* -9.136803720 Ry :3P 002: 3P -8.767792272 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255921967 Ry :2S 003: 2S -29.454442556 Ry :2PP003: 2P* -23.783678017 Ry :2P 003: 2P -23.512609032 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006634 0.000000 14883.072837 14889.079471 :RTO002: 2 39.353437 0.000000 34991.527580 35030.881017 :RTO003: 3 61.082750 0.000000 6037.129506 6098.212256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899644 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004960 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002640 :DIS : CHARGE DISTANCE ( 0.0009865 for atom 1 spin 1) 0.0006458 :BIG check (qbig,qrms,qtot) 0.329D-03 0.501D-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 10.01604 DISTAN 0.0001685 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002710 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 3.9445 Expected 0.9533 Next 0.2534 All 3.3253 :INFO : Bounds 0.525D-01 0.200D+00 0.395D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 3.945 PRED 0.953 NEXT 0.253 :INFO : DMIXM and Projections 0.525D-01 0.253D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.189D-03 ANGLE= 66.2 DEGREES :DIRB : |BROYD|= 0.388D-03 |PRATT|= 0.676D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977488 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.961 0.000 0.000 -83.961 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.961 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.961000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45123E+00 :EFG001: EFG = 1.94214 *10**21 V / m**2 V20 TOT/SRF= 1.68194 -0.02479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97107 0.00000 0.00000 -0.97107 0.00000 0.00000 0.00000 -0.97107 0.00000 0.00000 -0.97107 0.00000 0.00000 0.00000 1.94214 0.00000 0.00000 1.94214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.64767 *10**21 V / m**2 V20 TOT/SRF= 2.29295 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32383 0.00000 0.00000 -1.32383 0.00000 0.00000 0.00000 -1.32383 0.00000 0.00000 -1.32383 0.00000 0.00000 0.00000 2.64767 0.00000 0.00000 2.64767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37871E+00 :EFG003: EFG = -0.82873 *10**21 V / m**2 V20 TOT/SRF= -0.71771 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41437 0.00000 0.00000 0.41437 0.00000 0.00000 0.00000 0.41437 0.00000 0.00000 0.41437 0.00000 0.00000 0.00000 -0.82873 0.00000 0.00000 -0.82873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.472 0.000 0.000 -346.472 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337307E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940803E-02 :DEN : DENSITY INTEGRALS = -6541.717640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08509 -0.08509 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74727 -0.08509 -0.66218 v5,v5c,v5x -0.74727 -0.08509 -0.66218 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249159 -3.4249159 -3.4184233 -3.4184233 -3.4183211 :EIG00006: -3.4168834 -2.4783343 -2.0549123 -2.0549123 -2.0547922 :EIG00011: -2.0547922 -2.0547366 -2.0538709 -2.0534487 -2.0534113 :EIG00016: -2.0526050 -2.0523453 -1.0826439 -1.0826439 -1.0814016 :EIG00021: -0.3962116 -0.2535626 0.0990914 0.2384502 0.2511604 :EIG00026: 0.2511604 0.3009251 0.3414129 0.3414129 0.4100287 :EIG00031: 0.4170152 0.4630915 0.4819867 0.4819867 0.5105465 :EIG00036: 0.6162605 0.6658282 0.6658282 0.7163165 0.7707359 :EIG00041: 0.8423323 0.8548647 0.8590306 0.8877028 0.8877028 :EIG00046: 0.9091840 1.1133372 1.1964856 1.1964856 1.2129995 :EIG00051: 1.2539140 1.2539140 1.4579215 1.4732195 1.4738804 :EIG00056: 1.4738804 1.4876994 1.5587542 1.6444440 1.6868748 :EIG00061: 1.8241021 1.8339086 1.8985325 1.8985325 1.9211333 :EIG00066: 1.9211333 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251160 0.282444 2.00000000 :BAN00027: 27 0.263225 0.309555 2.00000000 :BAN00028: 28 0.294370 0.341483 2.00000000 :BAN00029: 29 0.314297 0.374478 2.00000000 :BAN00030: 30 0.349403 0.414618 2.00000000 :BAN00031: 31 0.353786 0.463216 2.00000000 :BAN00032: 32 0.396439 0.470937 2.00000000 :BAN00033: 33 0.403233 0.485325 1.96432374 :BAN00034: 34 0.427922 0.515761 1.74910388 :BAN00035: 35 0.442062 0.567941 0.27613861 :BAN00036: 36 0.465495 0.631802 0.01043378 :BAN00037: 37 0.529337 0.673390 0.00000000 :BAN00038: 38 0.534262 0.737304 0.00000000 :BAN00039: 39 0.675733 0.800632 0.00000000 :BAN00040: 40 0.727958 0.839274 0.00000000 :BAN00041: 41 0.789178 0.889385 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97414 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2220 0.0310 2.1342 4.3331 0.0000 1.2458 1.2983 1.1670 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3980 0.2525 6.1437 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.082357 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.643711 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718779299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318124928 Ry :2S 001: 2S -59.244392760 Ry :2PP001: 2P* -50.946398242 Ry :2P 001: 2P -50.028993207 Ry :3S 001: 3S -5.913619069 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.399 0.000 0.000 262.399 :1S 002: 1S -860.156949469 Ry :2S 002: 2S -108.289652423 Ry :2PP002: 2P* -96.646158663 Ry :2P 002: 2P -93.958880687 Ry :3S 002: 3S -13.047786862 Ry :3PP002: 3P* -9.136796483 Ry :3P 002: 3P -8.767785118 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255901737 Ry :2S 003: 2S -29.454427946 Ry :2PP003: 2P* -23.783662773 Ry :2P 003: 2P -23.512593826 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006682 0.000000 14883.072470 14889.079151 :RTO002: 2 39.353425 0.000000 34991.527562 35030.880987 :RTO003: 3 61.082689 0.000000 6037.129415 6098.212105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904882 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002751 :DIS : CHARGE DISTANCE ( 0.0009086 for atom 1 spin 1) 0.0006234 :BIG check (qbig,qrms,qtot) 0.303D-03 0.475D-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 10.01612 DISTAN 0.0001658 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002573 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.9670 Expected 0.2534 Next 0.2170 All 0.9521 :INFO : Bounds 0.551D-01 0.200D+00 0.461D+00 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.303 RED 0.967 PRED 0.253 NEXT 0.217 :INFO : DMIXM and Projections 0.551D-01 0.217D+00 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.192D-03 ANGLE= 117.1 DEGREES :DIRB : |BROYD|= 0.685D-03 |PRATT|= 0.675D-03 ANGLE= 131.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977471 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.073 0.000 0.000 -84.073 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.073 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.073000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45125E+00 :EFG001: EFG = 1.93848 *10**21 V / m**2 V20 TOT/SRF= 1.67877 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96924 0.00000 0.00000 -0.96924 0.00000 0.00000 0.00000 -0.96924 0.00000 0.00000 -0.96924 0.00000 0.00000 0.00000 1.93848 0.00000 0.00000 1.93848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.64523 *10**21 V / m**2 V20 TOT/SRF= 2.29084 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32262 0.00000 0.00000 -1.32262 0.00000 0.00000 0.00000 -1.32262 0.00000 0.00000 -1.32262 0.00000 0.00000 0.00000 2.64523 0.00000 0.00000 2.64523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37870E+00 :EFG003: EFG = -0.82777 *10**21 V / m**2 V20 TOT/SRF= -0.71687 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41389 0.00000 0.00000 0.41389 0.00000 0.00000 0.00000 0.41389 0.00000 0.00000 0.41389 0.00000 0.00000 0.00000 -0.82777 0.00000 0.00000 -0.82777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.027 0.000 0.000 -346.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156122E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156122E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939687E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939687E-02 :DEN : DENSITY INTEGRALS = -6541.715118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08510 -0.08510 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74728 -0.08510 -0.66219 v5,v5c,v5x -0.74728 -0.08510 -0.66219 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249358 -3.4249358 -3.4184433 -3.4184433 -3.4183247 :EIG00006: -3.4168870 -2.4783531 -2.0549268 -2.0549268 -2.0548066 :EIG00011: -2.0548066 -2.0547508 -2.0538850 -2.0534642 -2.0534268 :EIG00016: -2.0526205 -2.0523607 -1.0826615 -1.0826615 -1.0814200 :EIG00021: -0.3962132 -0.2535656 0.0990879 0.2384442 0.2511570 :EIG00026: 0.2511570 0.3009148 0.3414105 0.3414105 0.4100235 :EIG00031: 0.4170116 0.4630745 0.4819818 0.4819818 0.5105293 :EIG00036: 0.6162482 0.6658186 0.6658186 0.7163127 0.7707280 :EIG00041: 0.8423176 0.8548585 0.8590162 0.8876911 0.8876911 :EIG00046: 0.9091843 1.1133317 1.1964821 1.1964821 1.2129926 :EIG00051: 1.2539112 1.2539112 1.4579172 1.4732176 1.4738760 :EIG00056: 1.4738760 1.4876957 1.5587482 1.6444401 1.6868612 :EIG00061: 1.8241018 1.8339066 1.8985274 1.8985274 1.9211285 :EIG00066: 1.9211285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251157 0.282437 2.00000000 :BAN00027: 27 0.263220 0.309545 2.00000000 :BAN00028: 28 0.294364 0.341478 2.00000000 :BAN00029: 29 0.314289 0.374469 2.00000000 :BAN00030: 30 0.349399 0.414615 2.00000000 :BAN00031: 31 0.353784 0.463199 2.00000000 :BAN00032: 32 0.396429 0.470930 2.00000000 :BAN00033: 33 0.403225 0.485320 1.96431945 :BAN00034: 34 0.427914 0.515754 1.74909267 :BAN00035: 35 0.442055 0.567933 0.27615760 :BAN00036: 36 0.465488 0.631790 0.01043028 :BAN00037: 37 0.529326 0.673380 0.00000000 :BAN00038: 38 0.534251 0.737295 0.00000000 :BAN00039: 39 0.675725 0.800625 0.00000000 :BAN00040: 40 0.727946 0.839264 0.00000000 :BAN00041: 41 0.789169 0.889373 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2458 1.2984 1.1670 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3979 0.2525 6.1438 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.087429 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644003 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280035 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775892 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719541498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318155593 Ry :2S 001: 2S -59.244425644 Ry :2PP001: 2P* -50.946431161 Ry :2P 001: 2P -50.029026116 Ry :3S 001: 3S -5.913635163 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.179 0.000 0.000 262.179 :1S 002: 1S -860.156975802 Ry :2S 002: 2S -108.289675310 Ry :2PP002: 2P* -96.646182163 Ry :2P 002: 2P -93.958904107 Ry :3S 002: 3S -13.047802324 Ry :3PP002: 3P* -9.136811871 Ry :3P 002: 3P -8.767800365 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255941228 Ry :2S 003: 2S -29.454458325 Ry :2PP003: 2P* -23.783694186 Ry :2P 003: 2P -23.512625175 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006571 0.000000 14883.072986 14889.079557 :RTO002: 2 39.353555 0.000000 34991.527616 35030.881170 :RTO003: 3 61.082854 0.000000 6037.129562 6098.212416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766910 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904866 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800346 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002806 :DIS : CHARGE DISTANCE ( 0.0010233 for atom 1 spin 1) 0.0006720 :BIG check (qbig,qrms,qtot) 0.341D-03 0.520D-03 0.672D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01599 DISTAN 0.0001742 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002771 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 1.0639 Expected 0.2170 Next 0.2034 All 1.0748 :INFO : Bounds 0.513D-01 0.200D+00 0.492D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.233 RED 1.064 PRED 0.217 NEXT 0.203 :INFO : DMIXM and Projections 0.513D-01 0.203D+00 :DIRP : |BROYD|= 0.340D-04 |PRATT|= 0.184D-03 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.674D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899574 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.848 0.000 0.000 -83.848 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.848 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.848000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45124E+00 :EFG001: EFG = 1.93832 *10**21 V / m**2 V20 TOT/SRF= 1.67864 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96916 0.00000 0.00000 -0.96916 0.00000 0.00000 0.00000 -0.96916 0.00000 0.00000 -0.96916 0.00000 0.00000 0.00000 1.93832 0.00000 0.00000 1.93832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.64535 *10**21 V / m**2 V20 TOT/SRF= 2.29094 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32267 0.00000 0.00000 -1.32267 0.00000 0.00000 0.00000 -1.32267 0.00000 0.00000 -1.32267 0.00000 0.00000 0.00000 2.64535 0.00000 0.00000 2.64535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37870E+00 :EFG003: EFG = -0.82782 *10**21 V / m**2 V20 TOT/SRF= -0.71692 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41391 0.00000 0.00000 0.41391 0.00000 0.00000 0.00000 0.41391 0.00000 0.00000 0.41391 0.00000 0.00000 0.00000 -0.82782 0.00000 0.00000 -0.82782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.131 0.000 0.000 -346.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939801E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939801E-02 :DEN : DENSITY INTEGRALS = -6541.715513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08510 -0.08510 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74728 -0.08510 -0.66218 v5,v5c,v5x -0.74728 -0.08510 -0.66218 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249348 -3.4249348 -3.4184423 -3.4184423 -3.4183239 :EIG00006: -3.4168862 -2.4783490 -2.0549242 -2.0549242 -2.0548041 :EIG00011: -2.0548041 -2.0547483 -2.0538825 -2.0534614 -2.0534241 :EIG00016: -2.0526178 -2.0523580 -1.0826576 -1.0826576 -1.0814162 :EIG00021: -0.3962134 -0.2535655 0.0990881 0.2384436 0.2511570 :EIG00026: 0.2511570 0.3009142 0.3414103 0.3414103 0.4100243 :EIG00031: 0.4170120 0.4630748 0.4819819 0.4819819 0.5105296 :EIG00036: 0.6162510 0.6658201 0.6658201 0.7163133 0.7707287 :EIG00041: 0.8423209 0.8548586 0.8590190 0.8876934 0.8876934 :EIG00046: 0.9091840 1.1133331 1.1964821 1.1964821 1.2129935 :EIG00051: 1.2539114 1.2539114 1.4579175 1.4732178 1.4738767 :EIG00056: 1.4738767 1.4876959 1.5587485 1.6444406 1.6868641 :EIG00061: 1.8241019 1.8339067 1.8985281 1.8985281 1.9211292 :EIG00066: 1.9211292 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251157 0.282437 2.00000000 :BAN00027: 27 0.263220 0.309544 2.00000000 :BAN00028: 28 0.294364 0.341477 2.00000000 :BAN00029: 29 0.314289 0.374468 2.00000000 :BAN00030: 30 0.349398 0.414615 2.00000000 :BAN00031: 31 0.353784 0.463199 2.00000000 :BAN00032: 32 0.396430 0.470931 2.00000000 :BAN00033: 33 0.403225 0.485320 1.96432160 :BAN00034: 34 0.427915 0.515755 1.74909242 :BAN00035: 35 0.442055 0.567933 0.27615537 :BAN00036: 36 0.465488 0.631793 0.01043060 :BAN00037: 37 0.529326 0.673382 0.00000000 :BAN00038: 38 0.534252 0.737296 0.00000000 :BAN00039: 39 0.675726 0.800626 0.00000000 :BAN00040: 40 0.727948 0.839266 0.00000000 :BAN00041: 41 0.789171 0.889375 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2458 1.2984 1.1670 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3979 0.2525 6.1438 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.087340 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644001 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280029 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775890 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719446442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318151790 Ry :2S 001: 2S -59.244421962 Ry :2PP001: 2P* -50.946427426 Ry :2P 001: 2P -50.029022387 Ry :3S 001: 3S -5.913633981 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.236 0.000 0.000 262.236 :1S 002: 1S -860.156970352 Ry :2S 002: 2S -108.289670624 Ry :2PP002: 2P* -96.646177334 Ry :2P 002: 2P -93.958899296 Ry :3S 002: 3S -13.047799572 Ry :3PP002: 3P* -9.136809138 Ry :3P 002: 3P -8.767797668 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255931595 Ry :2S 003: 2S -29.454451280 Ry :2PP003: 2P* -23.783686849 Ry :2P 003: 2P -23.512617856 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006593 0.000000 14883.072900 14889.079493 :RTO002: 2 39.353530 0.000000 34991.527568 35030.881098 :RTO003: 3 61.082814 0.000000 6037.129524 6098.212338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899574 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002776 :DIS : CHARGE DISTANCE ( 0.0010062 for atom 1 spin 1) 0.0006638 :BIG check (qbig,qrms,qtot) 0.335D-03 0.513D-03 0.664D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01600 DISTAN 0.0001727 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002741 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.9904 Expected 0.2034 Next 0.1156 All 0.9895 :INFO : Bounds 0.518D-01 0.200D+00 0.865D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.165 RED 0.990 PRED 0.203 NEXT 0.116 :INFO : DMIXM and Projections 0.518D-01 0.116D+00 :DIRP : |BROYD|= 0.762D-03 |PRATT|= 0.182D-03 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.673D-03 ANGLE= 91.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809539 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899534 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.895 0.000 0.000 -83.895 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.895 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45126E+00 :EFG001: EFG = 1.95202 *10**21 V / m**2 V20 TOT/SRF= 1.69050 -0.02467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97601 0.00000 0.00000 -0.97601 0.00000 0.00000 0.00000 -0.97601 0.00000 0.00000 -0.97601 0.00000 0.00000 0.00000 1.95202 0.00000 0.00000 1.95202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.65303 *10**21 V / m**2 V20 TOT/SRF= 2.29759 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32651 0.00000 0.00000 -1.32651 0.00000 0.00000 0.00000 -1.32651 0.00000 0.00000 -1.32651 0.00000 0.00000 0.00000 2.65303 0.00000 0.00000 2.65303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37869E+00 :EFG003: EFG = -0.83266 *10**21 V / m**2 V20 TOT/SRF= -0.72110 -0.04082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41633 0.00000 0.00000 0.41633 0.00000 0.00000 0.00000 0.41633 0.00000 0.00000 0.41633 0.00000 0.00000 0.00000 -0.83266 0.00000 0.00000 -0.83266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.788 0.000 0.000 -345.788 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158743E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158743E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943446E-02 :DEN : DENSITY INTEGRALS = -6541.714645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08513 -0.08513 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74730 -0.08513 -0.66217 v5,v5c,v5x -0.74730 -0.08513 -0.66217 :VZERY:v0,v0c,v0x -1.76201 -0.99550 -0.76651 v5,v5c,v5x -1.76201 -0.99550 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249190 -3.4249190 -3.4184266 -3.4184266 -3.4183383 :EIG00006: -3.4169007 -2.4783653 -2.0549211 -2.0549211 -2.0548009 :EIG00011: -2.0548009 -2.0547452 -2.0538795 -2.0534585 -2.0534211 :EIG00016: -2.0526146 -2.0523549 -1.0826758 -1.0826758 -1.0814252 :EIG00021: -0.3961982 -0.2535511 0.0991016 0.2384641 0.2511636 :EIG00026: 0.2511636 0.3009410 0.3414206 0.3414206 0.4100191 :EIG00031: 0.4170049 0.4630950 0.4819883 0.4819883 0.5105529 :EIG00036: 0.6162442 0.6658214 0.6658214 0.7163206 0.7707433 :EIG00041: 0.8423062 0.8548699 0.8590168 0.8876902 0.8876902 :EIG00046: 0.9091880 1.1133251 1.1964975 1.1964975 1.2130021 :EIG00051: 1.2539207 1.2539207 1.4579299 1.4732262 1.4738814 :EIG00056: 1.4738814 1.4877054 1.5587609 1.6444448 1.6868600 :EIG00061: 1.8241026 1.8339130 1.8985363 1.8985363 1.9211315 :EIG00066: 1.9211315 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251164 0.282447 2.00000000 :BAN00027: 27 0.263239 0.309569 2.00000000 :BAN00028: 28 0.294376 0.341493 2.00000000 :BAN00029: 29 0.314308 0.374487 2.00000000 :BAN00030: 30 0.349414 0.414609 2.00000000 :BAN00031: 31 0.353794 0.463220 2.00000000 :BAN00032: 32 0.396439 0.470939 2.00000000 :BAN00033: 33 0.403233 0.485326 1.96430728 :BAN00034: 34 0.427917 0.515755 1.74912722 :BAN00035: 35 0.442058 0.567939 0.27616163 :BAN00036: 36 0.465502 0.631786 0.01040388 :BAN00037: 37 0.529336 0.673383 0.00000000 :BAN00038: 38 0.534262 0.737311 0.00000000 :BAN00039: 39 0.675738 0.800628 0.00000000 :BAN00040: 40 0.727945 0.839270 0.00000000 :BAN00041: 41 0.789171 0.889372 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2458 1.2983 1.1669 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3979 0.2525 6.1438 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.078388 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644452 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280065 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776236 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719132367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318180227 Ry :2S 001: 2S -59.244427827 Ry :2PP001: 2P* -50.946435888 Ry :2P 001: 2P -50.029030618 Ry :3S 001: 3S -5.913628763 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.925 0.000 0.000 261.925 :1S 002: 1S -860.156992953 Ry :2S 002: 2S -108.289687880 Ry :2PP002: 2P* -96.646195745 Ry :2P 002: 2P -93.958917551 Ry :3S 002: 3S -13.047797495 Ry :3PP002: 3P* -9.136806912 Ry :3P 002: 3P -8.767795085 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256022645 Ry :2S 003: 2S -29.454503931 Ry :2PP003: 2P* -23.783743773 Ry :2P 003: 2P -23.512674514 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006520 0.000000 14883.073258 14889.079778 :RTO002: 2 39.353347 0.000000 34991.529038 35030.882385 :RTO003: 3 61.083063 0.000000 6037.129999 6098.213062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809539 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899534 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002899 :DIS : CHARGE DISTANCE ( 0.0010069 for atom 1 spin 1) 0.0006570 :BIG check (qbig,qrms,qtot) 0.336D-03 0.509D-03 0.657D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01640 DISTAN 0.0001749 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002796 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 1.0162 Expected 0.1156 Next 0.1114 All 1.0195 :INFO : Bounds 0.508D-01 0.200D+00 0.897D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 1.016 PRED 0.116 NEXT 0.111 :INFO : DMIXM and Projections 0.508D-01 0.111D+00 :DIRP : |BROYD|= 0.444D-04 |PRATT|= 0.177D-03 ANGLE= 142.6 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.672D-03 ANGLE= 140.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899488 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.863 0.000 0.000 -83.863 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.863 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45127E+00 :EFG001: EFG = 1.95215 *10**21 V / m**2 V20 TOT/SRF= 1.69061 -0.02467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97607 0.00000 0.00000 -0.97607 0.00000 0.00000 0.00000 -0.97607 0.00000 0.00000 -0.97607 0.00000 0.00000 0.00000 1.95215 0.00000 0.00000 1.95215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.65342 *10**21 V / m**2 V20 TOT/SRF= 2.29793 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32671 0.00000 0.00000 -1.32671 0.00000 0.00000 0.00000 -1.32671 0.00000 0.00000 -1.32671 0.00000 0.00000 0.00000 2.65342 0.00000 0.00000 2.65342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37869E+00 :EFG003: EFG = -0.83287 *10**21 V / m**2 V20 TOT/SRF= -0.72129 -0.04082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41643 0.00000 0.00000 0.41643 0.00000 0.00000 0.00000 0.41643 0.00000 0.00000 0.41643 0.00000 0.00000 0.00000 -0.83287 0.00000 0.00000 -0.83287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.758 0.000 0.000 -345.758 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336213E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943510E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943510E-02 :DEN : DENSITY INTEGRALS = -6541.714399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08513 -0.08513 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74730 -0.08513 -0.66217 v5,v5c,v5x -0.74730 -0.08513 -0.66217 :VZERY:v0,v0c,v0x -1.76201 -0.99550 -0.76651 v5,v5c,v5x -1.76201 -0.99550 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249193 -3.4249193 -3.4184270 -3.4184270 -3.4183375 :EIG00006: -3.4168998 -2.4783661 -2.0549240 -2.0549240 -2.0548039 :EIG00011: -2.0548039 -2.0547481 -2.0538824 -2.0534614 -2.0534240 :EIG00016: -2.0526175 -2.0523578 -1.0826767 -1.0826767 -1.0814256 :EIG00021: -0.3961985 -0.2535516 0.0991016 0.2384644 0.2511639 :EIG00026: 0.2511639 0.3009415 0.3414208 0.3414208 0.4100194 :EIG00031: 0.4170056 0.4630948 0.4819887 0.4819887 0.5105529 :EIG00036: 0.6162435 0.6658208 0.6658208 0.7163205 0.7707427 :EIG00041: 0.8423052 0.8548699 0.8590163 0.8876900 0.8876900 :EIG00046: 0.9091886 1.1133249 1.1964975 1.1964975 1.2130016 :EIG00051: 1.2539207 1.2539207 1.4579300 1.4732261 1.4738813 :EIG00056: 1.4738813 1.4877055 1.5587609 1.6444449 1.6868593 :EIG00061: 1.8241028 1.8339135 1.8985363 1.8985363 1.9211316 :EIG00066: 1.9211316 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251164 0.282447 2.00000000 :BAN00027: 27 0.263239 0.309570 2.00000000 :BAN00028: 28 0.294375 0.341493 2.00000000 :BAN00029: 29 0.314309 0.374487 2.00000000 :BAN00030: 30 0.349415 0.414609 2.00000000 :BAN00031: 31 0.353795 0.463219 2.00000000 :BAN00032: 32 0.396439 0.470939 2.00000000 :BAN00033: 33 0.403234 0.485326 1.96430542 :BAN00034: 34 0.427917 0.515755 1.74912605 :BAN00035: 35 0.442058 0.567939 0.27616305 :BAN00036: 36 0.465501 0.631786 0.01040548 :BAN00037: 37 0.529336 0.673382 0.00000000 :BAN00038: 38 0.534262 0.737310 0.00000000 :BAN00039: 39 0.675737 0.800628 0.00000000 :BAN00040: 40 0.727944 0.839269 0.00000000 :BAN00041: 41 0.789171 0.889371 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2458 1.2983 1.1669 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3979 0.2525 6.1438 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.078782 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2941 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644417 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280067 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776258 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719190961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318182018 Ry :2S 001: 2S -59.244429063 Ry :2PP001: 2P* -50.946437201 Ry :2P 001: 2P -50.029031923 Ry :3S 001: 3S -5.913628799 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.904 0.000 0.000 261.904 :1S 002: 1S -860.156997266 Ry :2S 002: 2S -108.289691776 Ry :2PP002: 2P* -96.646199710 Ry :2P 002: 2P -93.958921505 Ry :3S 002: 3S -13.047800526 Ry :3PP002: 3P* -9.136809928 Ry :3P 002: 3P -8.767798083 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256026964 Ry :2S 003: 2S -29.454506419 Ry :2PP003: 2P* -23.783746467 Ry :2P 003: 2P -23.512677194 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006505 0.000000 14883.073307 14889.079812 :RTO002: 2 39.353392 0.000000 34991.529093 35030.882485 :RTO003: 3 61.083074 0.000000 6037.130026 6098.213100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899488 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004984 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002901 :DIS : CHARGE DISTANCE ( 0.0010148 for atom 1 spin 1) 0.0006633 :BIG check (qbig,qrms,qtot) 0.338D-03 0.514D-03 0.663D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01640 DISTAN 0.0001772 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002827 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 1.0122 Expected 0.1114 Next 0.1051 All 1.0111 :INFO : Bounds 0.503D-01 0.200D+00 0.952D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.039 RED 1.012 PRED 0.111 NEXT 0.105 :INFO : DMIXM and Projections 0.503D-01 0.105D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.175D-03 ANGLE= 154.8 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.671D-03 ANGLE= 150.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977480 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.854 0.000 0.000 -83.854 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.854 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.854000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45128E+00 :EFG001: EFG = 1.95058 *10**21 V / m**2 V20 TOT/SRF= 1.68926 -0.02465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97529 0.00000 0.00000 -0.97529 0.00000 0.00000 0.00000 -0.97529 0.00000 0.00000 -0.97529 0.00000 0.00000 0.00000 1.95058 0.00000 0.00000 1.95058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19978E+00 :EFG002: EFG = 2.65481 *10**21 V / m**2 V20 TOT/SRF= 2.29913 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32740 0.00000 0.00000 -1.32740 0.00000 0.00000 0.00000 -1.32740 0.00000 0.00000 -1.32740 0.00000 0.00000 0.00000 2.65481 0.00000 0.00000 2.65481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37869E+00 :EFG003: EFG = -0.83337 *10**21 V / m**2 V20 TOT/SRF= -0.72172 -0.04083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41668 0.00000 0.00000 0.41668 0.00000 0.00000 0.00000 0.41668 0.00000 0.00000 0.41668 0.00000 0.00000 0.00000 -0.83337 0.00000 0.00000 -0.83337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.575 0.000 0.000 -345.575 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943114E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943114E-02 :DEN : DENSITY INTEGRALS = -6541.712485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08514 -0.08514 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74731 -0.08514 -0.66217 v5,v5c,v5x -0.74731 -0.08514 -0.66217 :VZERY:v0,v0c,v0x -1.76201 -0.99550 -0.76651 v5,v5c,v5x -1.76201 -0.99550 -0.76651 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249287 -3.4249287 -3.4184364 -3.4184364 -3.4183328 :EIG00006: -3.4168952 -2.4783695 -2.0549462 -2.0549462 -2.0548260 :EIG00011: -2.0548260 -2.0547703 -2.0539046 -2.0534834 -2.0534461 :EIG00016: -2.0526395 -2.0523798 -1.0826806 -1.0826806 -1.0814281 :EIG00021: -0.3962036 -0.2535589 0.0990977 0.2384614 0.2511628 :EIG00026: 0.2511628 0.3009381 0.3414187 0.3414187 0.4100203 :EIG00031: 0.4170090 0.4630866 0.4819886 0.4819886 0.5105452 :EIG00036: 0.6162382 0.6658134 0.6658134 0.7163181 0.7707338 :EIG00041: 0.8423000 0.8548668 0.8590121 0.8876884 0.8876884 :EIG00046: 0.9091910 1.1133241 1.1964945 1.1964945 1.2129953 :EIG00051: 1.2539178 1.2539178 1.4579279 1.4732236 1.4738788 :EIG00056: 1.4738788 1.4877043 1.5587577 1.6444435 1.6868543 :EIG00061: 1.8241042 1.8339148 1.8985342 1.8985342 1.9211310 :EIG00066: 1.9211310 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251163 0.282440 2.00000000 :BAN00027: 27 0.263237 0.309567 2.00000000 :BAN00028: 28 0.294371 0.341493 2.00000000 :BAN00029: 29 0.314305 0.374485 2.00000000 :BAN00030: 30 0.349415 0.414612 2.00000000 :BAN00031: 31 0.353798 0.463211 2.00000000 :BAN00032: 32 0.396435 0.470934 2.00000000 :BAN00033: 33 0.403233 0.485326 1.96429616 :BAN00034: 34 0.427915 0.515751 1.74911306 :BAN00035: 35 0.442057 0.567934 0.27617283 :BAN00036: 36 0.465494 0.631781 0.01041796 :BAN00037: 37 0.529333 0.673376 0.00000000 :BAN00038: 38 0.534259 0.737303 0.00000000 :BAN00039: 39 0.675730 0.800626 0.00000000 :BAN00040: 40 0.727939 0.839265 0.00000000 :BAN00041: 41 0.789166 0.889368 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2220 0.0310 2.1342 4.3331 0.0000 1.2458 1.2983 1.1670 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3979 0.2525 6.1438 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.083129 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4414 9.9530 -2.0540 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644174 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280069 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776344 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719793104 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318196385 Ry :2S 001: 2S -59.244444085 Ry :2PP001: 2P* -50.946452288 Ry :2P 001: 2P -50.029047000 Ry :3S 001: 3S -5.913634472 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.804 0.000 0.000 261.804 :1S 002: 1S -860.157024232 Ry :2S 002: 2S -108.289716788 Ry :2PP002: 2P* -96.646224980 Ry :2P 002: 2P -93.958946740 Ry :3S 002: 3S -13.047823375 Ry :3PP002: 3P* -9.136832701 Ry :3P 002: 3P -8.767820795 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256042189 Ry :2S 003: 2S -29.454515676 Ry :2PP003: 2P* -23.783756405 Ry :2P 003: 2P -23.512687091 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006405 0.000000 14883.073669 14889.080074 :RTO002: 2 39.353749 0.000000 34991.529163 35030.882912 :RTO003: 3 61.083111 0.000000 6037.130131 6098.213242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800690 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002850 :DIS : CHARGE DISTANCE ( 0.0010902 for atom 1 spin 1) 0.0007149 :BIG check (qbig,qrms,qtot) 0.363D-03 0.554D-03 0.715D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01627 DISTAN 0.0001938 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003072 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 1.0902 Expected 0.1051 Next 0.0972 All 1.0874 :INFO : Bounds 0.462D-01 0.200D+00 0.103D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 1.090 PRED 0.105 NEXT 0.097 :INFO : DMIXM and Projections 0.462D-01 0.972D-01 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.174D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.671D-03 ANGLE= 33.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809869 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.771 0.000 0.000 -83.771 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.771 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45128E+00 :EFG001: EFG = 1.95082 *10**21 V / m**2 V20 TOT/SRF= 1.68946 -0.02465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97541 0.00000 0.00000 -0.97541 0.00000 0.00000 0.00000 -0.97541 0.00000 0.00000 -0.97541 0.00000 0.00000 0.00000 1.95082 0.00000 0.00000 1.95082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19979E+00 :EFG002: EFG = 2.65474 *10**21 V / m**2 V20 TOT/SRF= 2.29907 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32737 0.00000 0.00000 -1.32737 0.00000 0.00000 0.00000 -1.32737 0.00000 0.00000 -1.32737 0.00000 0.00000 0.00000 2.65474 0.00000 0.00000 2.65474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37869E+00 :EFG003: EFG = -0.83338 *10**21 V / m**2 V20 TOT/SRF= -0.72173 -0.04083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41669 0.00000 0.00000 0.41669 0.00000 0.00000 0.00000 0.41669 0.00000 0.00000 0.41669 0.00000 0.00000 0.00000 -0.83338 0.00000 0.00000 -0.83338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.586 0.000 0.000 -345.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335755E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335755E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943246E-02 :DEN : DENSITY INTEGRALS = -6541.712769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08514 -0.08514 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74731 -0.08514 -0.66217 v5,v5c,v5x -0.74731 -0.08514 -0.66217 :VZERY:v0,v0c,v0x -1.76201 -0.99550 -0.76651 v5,v5c,v5x -1.76201 -0.99550 -0.76651 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249270 -3.4249270 -3.4184347 -3.4184347 -3.4183331 :EIG00006: -3.4168954 -2.4783704 -2.0549426 -2.0549426 -2.0548224 :EIG00011: -2.0548224 -2.0547667 -2.0539010 -2.0534798 -2.0534425 :EIG00016: -2.0526360 -2.0523762 -1.0826814 -1.0826814 -1.0814289 :EIG00021: -0.3962025 -0.2535575 0.0990984 0.2384624 0.2511634 :EIG00026: 0.2511634 0.3009393 0.3414194 0.3414194 0.4100204 :EIG00031: 0.4170090 0.4630883 0.4819890 0.4819890 0.5105468 :EIG00036: 0.6162382 0.6658145 0.6658145 0.7163185 0.7707352 :EIG00041: 0.8422994 0.8548676 0.8590119 0.8876878 0.8876878 :EIG00046: 0.9091911 1.1133240 1.1964952 1.1964952 1.2129961 :EIG00051: 1.2539183 1.2539183 1.4579283 1.4732242 1.4738792 :EIG00056: 1.4738792 1.4877046 1.5587584 1.6444438 1.6868543 :EIG00061: 1.8241041 1.8339147 1.8985344 1.8985344 1.9211310 :EIG00066: 1.9211310 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251163 0.282441 2.00000000 :BAN00027: 27 0.263238 0.309568 2.00000000 :BAN00028: 28 0.294372 0.341494 2.00000000 :BAN00029: 29 0.314306 0.374485 2.00000000 :BAN00030: 30 0.349416 0.414612 2.00000000 :BAN00031: 31 0.353798 0.463213 2.00000000 :BAN00032: 32 0.396436 0.470935 2.00000000 :BAN00033: 33 0.403234 0.485326 1.96429666 :BAN00034: 34 0.427916 0.515752 1.74911457 :BAN00035: 35 0.442058 0.567935 0.27617228 :BAN00036: 36 0.465496 0.631781 0.01041649 :BAN00037: 37 0.529334 0.673376 0.00000000 :BAN00038: 38 0.534260 0.737304 0.00000000 :BAN00039: 39 0.675731 0.800626 0.00000000 :BAN00040: 40 0.727939 0.839266 0.00000000 :BAN00041: 41 0.789167 0.889368 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4015 6.4673 6.2220 0.0310 2.1342 4.3331 0.0000 1.2458 1.2983 1.1670 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0958 -0.3373 6.0694 -3.3783 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3979 0.2525 6.1437 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.082536 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4414 9.9530 -2.0539 0.0003 -2.1686 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644190 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280072 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.776343 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.719693098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318194979 Ry :2S 001: 2S -59.244442411 Ry :2PP001: 2P* -50.946450639 Ry :2P 001: 2P -50.029045349 Ry :3S 001: 3S -5.913633334 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.809 0.000 0.000 261.809 :1S 002: 1S -860.157019340 Ry :2S 002: 2S -108.289712299 Ry :2PP002: 2P* -96.646220426 Ry :2P 002: 2P -93.958942195 Ry :3S 002: 3S -13.047819671 Ry :3PP002: 3P* -9.136829012 Ry :3P 002: 3P -8.767817124 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256042096 Ry :2S 003: 2S -29.454516236 Ry :2PP003: 2P* -23.783756892 Ry :2P 003: 2P -23.512687583 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006412 0.000000 14883.073633 14889.080045 :RTO002: 2 39.353697 0.000000 34991.529150 35030.882847 :RTO003: 3 61.083119 0.000000 6037.130118 6098.213237 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291519 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809869 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002886 :DIS : CHARGE DISTANCE ( 0.0010828 for atom 1 spin 1) 0.0007101 :BIG check (qbig,qrms,qtot) 0.361D-03 0.550D-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 10.01629 DISTAN 0.0001920 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003046 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.9911 Expected 0.0972 Next 0.0613 All 0.9913 :INFO : Bounds 0.466D-01 0.200D+00 0.163D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 0.991 PRED 0.097 NEXT 0.061 :INFO : DMIXM and Projections 0.466D-01 0.613D-01 :DIRP : |BROYD|= 0.861D-03 |PRATT|= 0.171D-03 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.330D-02 |PRATT|= 0.670D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297032 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.777 0.000 0.000 -83.777 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.777 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.777000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45120E+00 :EFG001: EFG = 1.95603 *10**21 V / m**2 V20 TOT/SRF= 1.69397 -0.02473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97802 0.00000 0.00000 -0.97802 0.00000 0.00000 0.00000 -0.97802 0.00000 0.00000 -0.97802 0.00000 0.00000 0.00000 1.95603 0.00000 0.00000 1.95603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19980E+00 :EFG002: EFG = 2.64846 *10**21 V / m**2 V20 TOT/SRF= 2.29363 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32423 0.00000 0.00000 -1.32423 0.00000 0.00000 0.00000 -1.32423 0.00000 0.00000 -1.32423 0.00000 0.00000 0.00000 2.64846 0.00000 0.00000 2.64846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37873E+00 :EFG003: EFG = -0.82966 *10**21 V / m**2 V20 TOT/SRF= -0.71851 -0.04074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41483 0.00000 0.00000 0.41483 0.00000 0.00000 0.00000 0.41483 0.00000 0.00000 0.41483 0.00000 0.00000 0.00000 -0.82966 0.00000 0.00000 -0.82966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.497 0.000 0.000 -346.497 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941392E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941392E-02 :DEN : DENSITY INTEGRALS = -6541.716679 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74724 -0.08506 -0.66218 v5,v5c,v5x -0.74724 -0.08506 -0.66218 :VZERY:v0,v0c,v0x -1.76200 -0.99549 -0.76651 v5,v5c,v5x -1.76200 -0.99549 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4249060 -3.4249060 -3.4184132 -3.4184132 -3.4183459 :EIG00006: -3.4169082 -2.4783036 -2.0549206 -2.0549206 -2.0548004 :EIG00011: -2.0548004 -2.0547444 -2.0538787 -2.0534589 -2.0534215 :EIG00016: -2.0526149 -2.0523552 -1.0826132 -1.0826132 -1.0813727 :EIG00021: -0.3962068 -0.2535566 0.0991017 0.2384537 0.2511529 :EIG00026: 0.2511529 0.3009310 0.3414089 0.3414089 0.4100152 :EIG00031: 0.4169929 0.4631001 0.4819801 0.4819801 0.5105586 :EIG00036: 0.6162803 0.6658349 0.6658349 0.7163217 0.7707489 :EIG00041: 0.8423624 0.8548659 0.8590554 0.8877241 0.8877241 :EIG00046: 0.9091716 1.1133377 1.1964909 1.1964909 1.2130112 :EIG00051: 1.2539213 1.2539213 1.4579299 1.4732199 1.4738854 :EIG00056: 1.4738854 1.4877031 1.5587593 1.6444451 1.6868946 :EIG00061: 1.8240962 1.8339094 1.8985434 1.8985434 1.9211364 :EIG00066: 1.9211364 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251153 0.282451 2.00000000 :BAN00027: 27 0.263228 0.309559 2.00000000 :BAN00028: 28 0.294373 0.341478 2.00000000 :BAN00029: 29 0.314300 0.374479 2.00000000 :BAN00030: 30 0.349399 0.414598 2.00000000 :BAN00031: 31 0.353775 0.463225 2.00000000 :BAN00032: 32 0.396439 0.470947 2.00000000 :BAN00033: 33 0.403224 0.485318 1.96433804 :BAN00034: 34 0.427916 0.515757 1.74915303 :BAN00035: 35 0.442052 0.567943 0.27611327 :BAN00036: 36 0.465504 0.631821 0.01039566 :BAN00037: 37 0.529337 0.673397 0.00000000 :BAN00038: 38 0.534262 0.737317 0.00000000 :BAN00039: 39 0.675743 0.800640 0.00000000 :BAN00040: 40 0.727980 0.839289 0.00000000 :BAN00041: 41 0.789191 0.889406 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97413 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1342 4.3331 0.0000 1.2459 1.2983 1.1669 2.5111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3783 0.0783 -0.3278 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3980 0.2525 6.1438 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.071549 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0584 -0.2942 0.0122 -0.4413 9.9530 -2.0539 0.0003 -2.1685 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5005 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.644855 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775736 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718772058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318117129 Ry :2S 001: 2S -59.244367547 Ry :2PP001: 2P* -50.946374396 Ry :2P 001: 2P -50.028969249 Ry :3S 001: 3S -5.913618713 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.305 0.000 0.000 262.305 :1S 002: 1S -860.157018138 Ry :2S 002: 2S -108.289708963 Ry :2PP002: 2P* -96.646217925 Ry :2P 002: 2P -93.958939586 Ry :3S 002: 3S -13.047797813 Ry :3PP002: 3P* -9.136807081 Ry :3P 002: 3P -8.767794866 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255934157 Ry :2S 003: 2S -29.454422804 Ry :2PP003: 2P* -23.783661711 Ry :2P 003: 2P -23.512592515 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.006887 0.000000 14883.072146 14889.079033 :RTO002: 2 39.353140 0.000000 34991.529390 35030.882530 :RTO003: 3 61.082536 0.000000 6037.129876 6098.212412 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297032 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001934 :DIS : CHARGE DISTANCE ( 0.0007453 for atom 1 spin 1) 0.0004992 :BIG check (qbig,qrms,qtot) 0.248D-03 0.384D-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 10.01652 DISTAN 0.0001374 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002153 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.7113 Expected 0.0613 Next 0.1923 All 0.7075 :INFO : Bounds 0.659D-01 0.200D+00 0.520D+00 0.659D-01 :DIRM : MEMORY 8/8 RESCALE 3.854 RED 0.711 PRED 0.061 NEXT 0.192 :INFO : DMIXM and Projections 0.659D-01 0.192D+00 :DIRP : |BROYD|= 0.197D-02 |PRATT|= 0.170D-03 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.786D-02 |PRATT|= 0.669D-03 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0805918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.192 0.000 0.000 -84.192 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.192 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.192000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97117 *10**21 V / m**2 V20 TOT/SRF= 1.70708 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98558 0.00000 0.00000 -0.98558 0.00000 0.00000 0.00000 -0.98558 0.00000 0.00000 -0.98558 0.00000 0.00000 0.00000 1.97117 0.00000 0.00000 1.97117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63636 *10**21 V / m**2 V20 TOT/SRF= 2.28315 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31818 0.00000 0.00000 -1.31818 0.00000 0.00000 0.00000 -1.31818 0.00000 0.00000 -1.31818 0.00000 0.00000 0.00000 2.63636 0.00000 0.00000 2.63636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.82276 *10**21 V / m**2 V20 TOT/SRF= -0.71253 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41138 0.00000 0.00000 0.41138 0.00000 0.00000 0.00000 0.41138 0.00000 0.00000 0.41138 0.00000 0.00000 0.00000 -0.82276 0.00000 0.00000 -0.82276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.254 0.000 0.000 -348.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161786E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161786E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939723E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939723E-02 :DEN : DENSITY INTEGRALS = -6541.728804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08492 -0.08492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74711 -0.08492 -0.66219 v5,v5c,v5x -0.74711 -0.08492 -0.66219 :VZERY:v0,v0c,v0x -1.76199 -0.99548 -0.76651 v5,v5c,v5x -1.76199 -0.99548 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248424 -3.4248424 -3.4183824 -3.4183486 -3.4183486 :EIG00006: -3.4169445 -2.4781942 -2.0548148 -2.0548148 -2.0546947 :EIG00011: -2.0546947 -2.0546382 -2.0537726 -2.0533548 -2.0533174 :EIG00016: -2.0525108 -2.0522511 -1.0825005 -1.0825005 -1.0812816 :EIG00021: -0.3961966 -0.2535317 0.0991185 0.2384527 0.2511406 :EIG00026: 0.2511406 0.3009330 0.3414001 0.3414001 0.4100032 :EIG00031: 0.4169572 0.4631476 0.4819673 0.4819673 0.5106041 :EIG00036: 0.6163577 0.6658871 0.6658871 0.7163340 0.7707975 :EIG00041: 0.8424716 0.8548745 0.8591331 0.8877835 0.8877835 :EIG00046: 0.9091350 1.1133594 1.1964948 1.1964948 1.2130525 :EIG00051: 1.2539350 1.2539350 1.4579399 1.4732211 1.4739016 :EIG00056: 1.4739016 1.4877057 1.5587716 1.6444510 1.6869686 :EIG00061: 1.8240796 1.8338974 1.8985639 1.8985639 1.9211462 :EIG00066: 1.9211462 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251141 0.282487 2.00000000 :BAN00027: 27 0.263222 0.309560 2.00000000 :BAN00028: 28 0.294391 0.341456 2.00000000 :BAN00029: 29 0.314304 0.374478 2.00000000 :BAN00030: 30 0.349377 0.414565 2.00000000 :BAN00031: 31 0.353731 0.463272 2.00000000 :BAN00032: 32 0.396457 0.470981 2.00000000 :BAN00033: 33 0.403212 0.485307 1.96442782 :BAN00034: 34 0.427921 0.515774 1.74925876 :BAN00035: 35 0.442045 0.567970 0.27599302 :BAN00036: 36 0.465539 0.631892 0.01032516 :BAN00037: 37 0.529351 0.673447 0.00000000 :BAN00038: 38 0.534275 0.737362 0.00000000 :BAN00039: 39 0.675781 0.800666 0.00000000 :BAN00040: 40 0.728055 0.839336 0.00000000 :BAN00041: 41 0.789241 0.889472 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97414 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2461 1.2980 1.1667 2.5114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2179 0.3980 0.2525 6.1439 0.3937 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.039686 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1684 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2533 0.0645 0.3724 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.646493 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279786 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2647 0.2857 0.3347 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.774577 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715414152 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9251479167 = 26.2660524213 sum_i Sigma_oo(i)*n(i)/2= 82.4977556678 *n/2= 82.4007682023 :EORB -0.657904104936 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317956919 Ry :2S 001: 2S -59.244207380 Ry :2PP001: 2P* -50.946212222 Ry :2P 001: 2P -50.028807298 Ry :3S 001: 3S -5.913577982 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.247 0.000 0.000 263.247 :1S 002: 1S -860.156920482 Ry :2S 002: 2S -108.289616387 Ry :2PP002: 2P* -96.646125371 Ry :2P 002: 2P -93.958847039 Ry :3S 002: 3S -13.047689794 Ry :3PP002: 3P* -9.136699230 Ry :3P 002: 3P -8.767686811 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255736640 Ry :2S 003: 2S -29.454261004 Ry :2PP003: 2P* -23.783495704 Ry :2P 003: 2P -23.512426777 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007906 0.000000 14883.068880 14889.076786 :RTO002: 2 39.351190 0.000000 34991.529373 35030.880563 :RTO003: 3 61.081584 0.000000 6037.129265 6098.210849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902733 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797864 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0805918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000373 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001349 :DIS : CHARGE DISTANCE ( 0.0001349 for atom 3 spin 1) 0.0000802 :BIG check (qbig,qrms,qtot) 0.450D-04 0.627D-04 0.802D-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 10.01726 DISTAN 0.0000348 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0000363 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.2153 Expected 0.1923 Next 0.9737 All 0.1750 :INFO : Bounds 0.132D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.744 RED 0.215 PRED 0.192 NEXT 0.974 :INFO : DMIXM and Projections 0.103D+00 0.974D+00 :DIRP : |BROYD|= 0.786D-04 |PRATT|= 0.653D-04 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.182D-03 ANGLE= 17.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0805841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.977568 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.007 0.000 0.000 -85.007 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.007 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97247 *10**21 V / m**2 V20 TOT/SRF= 1.70821 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98624 0.00000 0.00000 -0.98624 0.00000 0.00000 0.00000 -0.98624 0.00000 0.00000 -0.98624 0.00000 0.00000 0.00000 1.97247 0.00000 0.00000 1.97247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63672 *10**21 V / m**2 V20 TOT/SRF= 2.28347 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31836 0.00000 0.00000 -1.31836 0.00000 0.00000 0.00000 -1.31836 0.00000 0.00000 -1.31836 0.00000 0.00000 0.00000 2.63672 0.00000 0.00000 2.63672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.82245 *10**21 V / m**2 V20 TOT/SRF= -0.71226 -0.04056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41123 0.00000 0.00000 0.41123 0.00000 0.00000 0.00000 0.41123 0.00000 0.00000 0.41123 0.00000 0.00000 0.00000 -0.82245 0.00000 0.00000 -0.82245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.937 0.000 0.000 -347.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340955E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939212E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939212E-02 :DEN : DENSITY INTEGRALS = -6541.729022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08492 -0.08492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74711 -0.08492 -0.66219 v5,v5c,v5x -0.74711 -0.08492 -0.66219 :VZERY:v0,v0c,v0x -1.76199 -0.99548 -0.76651 v5,v5c,v5x -1.76199 -0.99548 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248431 -3.4248431 -3.4183839 -3.4183493 -3.4183493 :EIG00006: -3.4169461 -2.4781998 -2.0548080 -2.0548080 -2.0546878 :EIG00011: -2.0546878 -2.0546314 -2.0537659 -2.0533482 -2.0533108 :EIG00016: -2.0525041 -2.0522444 -1.0825055 -1.0825055 -1.0812867 :EIG00021: -0.3961950 -0.2535296 0.0991186 0.2384538 0.2511406 :EIG00026: 0.2511406 0.3009336 0.3414009 0.3414009 0.4100014 :EIG00031: 0.4169556 0.4631479 0.4819669 0.4819669 0.5106039 :EIG00036: 0.6163542 0.6658861 0.6658861 0.7163340 0.7707980 :EIG00041: 0.8424682 0.8548747 0.8591296 0.8877809 0.8877809 :EIG00046: 0.9091348 1.1133570 1.1964951 1.1964951 1.2130514 :EIG00051: 1.2539356 1.2539356 1.4579407 1.4732211 1.4739003 :EIG00056: 1.4739003 1.4877057 1.5587714 1.6444498 1.6869640 :EIG00061: 1.8240788 1.8338965 1.8985633 1.8985633 1.9211451 :EIG00066: 1.9211451 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251141 0.282487 2.00000000 :BAN00027: 27 0.263223 0.309561 2.00000000 :BAN00028: 28 0.294391 0.341456 2.00000000 :BAN00029: 29 0.314305 0.374478 2.00000000 :BAN00030: 30 0.349377 0.414563 2.00000000 :BAN00031: 31 0.353731 0.463272 2.00000000 :BAN00032: 32 0.396456 0.470980 2.00000000 :BAN00033: 33 0.403212 0.485306 1.96442543 :BAN00034: 34 0.427920 0.515772 1.74925992 :BAN00035: 35 0.442045 0.567969 0.27599318 :BAN00036: 36 0.465539 0.631888 0.01032148 :BAN00037: 37 0.529351 0.673446 0.00000000 :BAN00038: 38 0.534275 0.737363 0.00000000 :BAN00039: 39 0.675781 0.800665 0.00000000 :BAN00040: 40 0.728052 0.839334 0.00000000 :BAN00041: 41 0.789239 0.889469 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97414 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2210 0.0310 2.1343 4.3332 0.0000 1.2487 1.2947 1.1702 2.5075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3981 0.2524 6.1426 0.3936 0.0241 0.3054 :VZZ001: EFG INSIDE SPHERE 1 = 2.027213 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1684 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.632159 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280080 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775794 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715407985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317961691 Ry :2S 001: 2S -59.244209026 Ry :2PP001: 2P* -50.946214224 Ry :2P 001: 2P -50.028809268 Ry :3S 001: 3S -5.913579010 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.056 0.000 0.000 263.056 :1S 002: 1S -860.156906110 Ry :2S 002: 2S -108.289604284 Ry :2PP002: 2P* -96.646112856 Ry :2P 002: 2P -93.958834578 Ry :3S 002: 3S -13.047682654 Ry :3PP002: 3P* -9.136692138 Ry :3P 002: 3P -8.767679810 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255761573 Ry :2S 003: 2S -29.454277311 Ry :2PP003: 2P* -23.783513003 Ry :2P 003: 2P -23.512444014 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007510 0.000000 14883.069032 14889.076542 :RTO002: 2 39.351860 0.000000 34991.529188 35030.881048 :RTO003: 3 61.081973 0.000000 6037.129403 6098.211376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0805841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002895 :DIS : CHARGE DISTANCE ( 0.0011511 for atom 1 spin 1) 0.0006321 :BIG check (qbig,qrms,qtot) 0.384D-03 0.538D-03 0.632D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01726 DISTAN 0.0001656 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004292 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 9.0095 Expected 0.9737 Next 0.0863 All 11.1417 :INFO : Bounds 0.513D-01 0.200D+00 0.116D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.827 RED 9.009 PRED 0.974 NEXT 0.086 :INFO : DMIXM and Projections 0.513D-01 0.863D-01 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.159D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.500D-03 |PRATT|= 0.102D-02 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0806133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997543 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.881 0.000 0.000 -84.881 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.881 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97279 *10**21 V / m**2 V20 TOT/SRF= 1.70848 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98639 0.00000 0.00000 -0.98639 0.00000 0.00000 0.00000 -0.98639 0.00000 0.00000 -0.98639 0.00000 0.00000 0.00000 1.97279 0.00000 0.00000 1.97279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63793 *10**21 V / m**2 V20 TOT/SRF= 2.28451 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31897 0.00000 0.00000 -1.31897 0.00000 0.00000 0.00000 -1.31897 0.00000 0.00000 -1.31897 0.00000 0.00000 0.00000 2.63793 0.00000 0.00000 2.63793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.82346 *10**21 V / m**2 V20 TOT/SRF= -0.71314 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41173 0.00000 0.00000 0.41173 0.00000 0.00000 0.00000 0.41173 0.00000 0.00000 0.41173 0.00000 0.00000 0.00000 -0.82346 0.00000 0.00000 -0.82346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.062 0.000 0.000 -348.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162084E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162084E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939936E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939936E-02 :DEN : DENSITY INTEGRALS = -6541.728209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08492 -0.08492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74711 -0.08492 -0.66219 v5,v5c,v5x -0.74711 -0.08492 -0.66219 :VZERY:v0,v0c,v0x -1.76199 -0.99548 -0.76651 v5,v5c,v5x -1.76199 -0.99548 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248475 -3.4248475 -3.4183870 -3.4183538 -3.4183538 :EIG00006: -3.4169492 -2.4781996 -2.0548153 -2.0548153 -2.0546951 :EIG00011: -2.0546951 -2.0546387 -2.0537732 -2.0533553 -2.0533179 :EIG00016: -2.0525113 -2.0522515 -1.0825059 -1.0825059 -1.0812855 :EIG00021: -0.3961951 -0.2535307 0.0991191 0.2384531 0.2511397 :EIG00026: 0.2511397 0.3009326 0.3414002 0.3414002 0.4100000 :EIG00031: 0.4169540 0.4631442 0.4819659 0.4819659 0.5106009 :EIG00036: 0.6163544 0.6658840 0.6658840 0.7163345 0.7707968 :EIG00041: 0.8424671 0.8548740 0.8591303 0.8877815 0.8877815 :EIG00046: 0.9091353 1.1133571 1.1964960 1.1964960 1.2130514 :EIG00051: 1.2539356 1.2539356 1.4579411 1.4732219 1.4739007 :EIG00056: 1.4739007 1.4877064 1.5587715 1.6444505 1.6869650 :EIG00061: 1.8240797 1.8338980 1.8985641 1.8985641 1.9211456 :EIG00066: 1.9211456 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251140 0.282486 2.00000000 :BAN00027: 27 0.263223 0.309560 2.00000000 :BAN00028: 28 0.294390 0.341456 2.00000000 :BAN00029: 29 0.314304 0.374477 2.00000000 :BAN00030: 30 0.349376 0.414562 2.00000000 :BAN00031: 31 0.353731 0.463269 2.00000000 :BAN00032: 32 0.396454 0.470979 2.00000000 :BAN00033: 33 0.403210 0.485305 1.96442741 :BAN00034: 34 0.427918 0.515771 1.74926742 :BAN00035: 35 0.442042 0.567967 0.27600315 :BAN00036: 36 0.465538 0.631888 0.01032016 :BAN00037: 37 0.529348 0.673444 0.00000000 :BAN00038: 38 0.534273 0.737361 0.00000000 :BAN00039: 39 0.675780 0.800665 0.00000000 :BAN00040: 40 0.728052 0.839334 0.00000000 :BAN00041: 41 0.789239 0.889470 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97414 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2210 0.0310 2.1343 4.3332 0.0000 1.2487 1.2947 1.1702 2.5075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3981 0.2524 6.1427 0.3936 0.0241 0.3054 :VZZ001: EFG INSIDE SPHERE 1 = 2.027668 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1684 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.632284 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280076 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775897 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715628332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317973066 Ry :2S 001: 2S -59.244219375 Ry :2PP001: 2P* -50.946224772 Ry :2P 001: 2P -50.028819796 Ry :3S 001: 3S -5.913583495 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.120 0.000 0.000 263.120 :1S 002: 1S -860.156919737 Ry :2S 002: 2S -108.289615997 Ry :2PP002: 2P* -96.646124902 Ry :2P 002: 2P -93.958846579 Ry :3S 002: 3S -13.047690298 Ry :3PP002: 3P* -9.136699735 Ry :3P 002: 3P -8.767687329 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255762346 Ry :2S 003: 2S -29.454276999 Ry :2PP003: 2P* -23.783512802 Ry :2P 003: 2P -23.512443806 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007476 0.000000 14883.069132 14889.076608 :RTO002: 2 39.351940 0.000000 34991.529451 35030.881391 :RTO003: 3 61.081957 0.000000 6037.129406 6098.211363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0781700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0806133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002882 :DIS : CHARGE DISTANCE ( 0.0011193 for atom 1 spin 1) 0.0006240 :BIG check (qbig,qrms,qtot) 0.373D-03 0.526D-03 0.624D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01728 DISTAN 0.0001624 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004166 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 0.9757 Expected 0.0863 Next 0.0763 All 0.9710 :INFO : Bounds 0.529D-01 0.200D+00 0.131D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.910 RED 0.976 PRED 0.086 NEXT 0.076 :INFO : DMIXM and Projections 0.529D-01 0.763D-01 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.164D-03 ANGLE= 116.6 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.102D-02 ANGLE= 139.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0805449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.942 0.000 0.000 -84.942 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.942 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97289 *10**21 V / m**2 V20 TOT/SRF= 1.70858 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98645 0.00000 0.00000 -0.98645 0.00000 0.00000 0.00000 -0.98645 0.00000 0.00000 -0.98645 0.00000 0.00000 0.00000 1.97289 0.00000 0.00000 1.97289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63594 *10**21 V / m**2 V20 TOT/SRF= 2.28279 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31797 0.00000 0.00000 -1.31797 0.00000 0.00000 0.00000 -1.31797 0.00000 0.00000 -1.31797 0.00000 0.00000 0.00000 2.63594 0.00000 0.00000 2.63594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.82103 *10**21 V / m**2 V20 TOT/SRF= -0.71103 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41052 0.00000 0.00000 0.41052 0.00000 0.00000 0.00000 0.41052 0.00000 0.00000 0.41052 0.00000 0.00000 0.00000 -0.82103 0.00000 0.00000 -0.82103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.328 0.000 0.000 -347.328 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341229E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341229E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937781E-02 :DEN : DENSITY INTEGRALS = -6541.729696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08492 -0.08492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74712 -0.08492 -0.66220 v5,v5c,v5x -0.74712 -0.08492 -0.66220 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76651 v5,v5c,v5x -1.76199 -0.99547 -0.76651 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248349 -3.4248349 -3.4183752 -3.4183411 -3.4183411 :EIG00006: -3.4169374 -2.4782121 -2.0548005 -2.0548005 -2.0546803 :EIG00011: -2.0546803 -2.0546240 -2.0537583 -2.0533410 -2.0533036 :EIG00016: -2.0524970 -2.0522372 -1.0825166 -1.0825166 -1.0812989 :EIG00021: -0.3961936 -0.2535276 0.0991176 0.2384588 0.2511449 :EIG00026: 0.2511449 0.3009402 0.3414047 0.3414047 0.4100046 :EIG00031: 0.4169612 0.4631565 0.4819715 0.4819715 0.5106109 :EIG00036: 0.6163454 0.6658865 0.6658865 0.7163324 0.7707985 :EIG00041: 0.8424599 0.8548772 0.8591205 0.8877742 0.8877742 :EIG00046: 0.9091369 1.1133532 1.1964945 1.1964945 1.2130481 :EIG00051: 1.2539355 1.2539355 1.4579405 1.4732197 1.4738981 :EIG00056: 1.4738981 1.4877048 1.5587715 1.6444478 1.6869534 :EIG00061: 1.8240780 1.8338950 1.8985606 1.8985606 1.9211429 :EIG00066: 1.9211429 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251145 0.282488 2.00000000 :BAN00027: 27 0.263227 0.309567 2.00000000 :BAN00028: 28 0.294393 0.341462 2.00000000 :BAN00029: 29 0.314310 0.374485 2.00000000 :BAN00030: 30 0.349382 0.414569 2.00000000 :BAN00031: 31 0.353737 0.463281 2.00000000 :BAN00032: 32 0.396461 0.470978 2.00000000 :BAN00033: 33 0.403219 0.485311 1.96441595 :BAN00034: 34 0.427925 0.515773 1.74925688 :BAN00035: 35 0.442052 0.567972 0.27599264 :BAN00036: 36 0.465540 0.631881 0.01033212 :BAN00037: 37 0.529356 0.673446 0.00000000 :BAN00038: 38 0.534281 0.737365 0.00000000 :BAN00039: 39 0.675780 0.800663 0.00000000 :BAN00040: 40 0.728044 0.839329 0.00000000 :BAN00041: 41 0.789234 0.889463 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97415 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2209 0.0310 2.1343 4.3332 0.0000 1.2486 1.2946 1.1702 2.5074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3981 0.2524 6.1426 0.3936 0.0241 0.3055 :VZZ001: EFG INSIDE SPHERE 1 = 2.027482 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1684 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.631731 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2649 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775667 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715145026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317952426 Ry :2S 001: 2S -59.244197712 Ry :2PP001: 2P* -50.946203110 Ry :2P 001: 2P -50.028798137 Ry :3S 001: 3S -5.913570453 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.713 0.000 0.000 262.713 :1S 002: 1S -860.156887340 Ry :2S 002: 2S -108.289588821 Ry :2PP002: 2P* -96.646096787 Ry :2P 002: 2P -93.958818589 Ry :3S 002: 3S -13.047674715 Ry :3PP002: 3P* -9.136684263 Ry :3P 002: 3P -8.767672070 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255795592 Ry :2S 003: 2S -29.454302451 Ry :2PP003: 2P* -23.783539183 Ry :2P 003: 2P -23.512470127 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007497 0.000000 14883.069174 14889.076671 :RTO002: 2 39.351827 0.000000 34991.528765 35030.880592 :RTO003: 3 61.082142 0.000000 6037.129563 6098.211705 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1282715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0805449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002946 :DIS : CHARGE DISTANCE ( 0.0012091 for atom 1 spin 1) 0.0006572 :BIG check (qbig,qrms,qtot) 0.403D-03 0.563D-03 0.657D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01722 DISTAN 0.0001706 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004480 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0631 Expected 0.0763 Next 0.0601 All 1.0747 :INFO : Bounds 0.492D-01 0.200D+00 0.166D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 1.063 PRED 0.076 NEXT 0.060 :INFO : DMIXM and Projections 0.492D-01 0.601D-01 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.164D-03 ANGLE= 124.2 DEGREES :DIRB : |BROYD|= 0.598D-03 |PRATT|= 0.102D-02 ANGLE= 133.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0805235 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997525 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.615 0.000 0.000 -84.615 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.615 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.615000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97542 *10**21 V / m**2 V20 TOT/SRF= 1.71077 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98771 0.00000 0.00000 -0.98771 0.00000 0.00000 0.00000 -0.98771 0.00000 0.00000 -0.98771 0.00000 0.00000 0.00000 1.97542 0.00000 0.00000 1.97542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63623 *10**21 V / m**2 V20 TOT/SRF= 2.28304 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31812 0.00000 0.00000 -1.31812 0.00000 0.00000 0.00000 -1.31812 0.00000 0.00000 -1.31812 0.00000 0.00000 0.00000 2.63623 0.00000 0.00000 2.63623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.82020 *10**21 V / m**2 V20 TOT/SRF= -0.71031 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 -0.82020 0.00000 0.00000 -0.82020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.820 0.000 0.000 -346.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936614E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936614E-02 :DEN : DENSITY INTEGRALS = -6541.729414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08492 -0.08492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74713 -0.08492 -0.66221 v5,v5c,v5x -0.74713 -0.08492 -0.66221 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248301 -3.4248301 -3.4183727 -3.4183363 -3.4183363 :EIG00006: -3.4169348 -2.4782170 -2.0548027 -2.0548027 -2.0546825 :EIG00011: -2.0546825 -2.0546262 -2.0537606 -2.0533436 -2.0533062 :EIG00016: -2.0524996 -2.0522399 -1.0825208 -1.0825208 -1.0813035 :EIG00021: -0.3961933 -0.2535272 0.0991172 0.2384626 0.2511462 :EIG00026: 0.2511462 0.3009449 0.3414061 0.3414061 0.4100043 :EIG00031: 0.4169618 0.4631623 0.4819734 0.4819734 0.5106156 :EIG00036: 0.6163401 0.6658853 0.6658853 0.7163314 0.7707983 :EIG00041: 0.8424570 0.8548788 0.8591165 0.8877723 0.8877723 :EIG00046: 0.9091368 1.1133500 1.1964940 1.1964940 1.2130453 :EIG00051: 1.2539358 1.2539358 1.4579413 1.4732179 1.4738963 :EIG00056: 1.4738963 1.4877045 1.5587713 1.6444457 1.6869467 :EIG00061: 1.8240771 1.8338948 1.8985597 1.8985597 1.9211418 :EIG00066: 1.9211418 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251146 0.282488 2.00000000 :BAN00027: 27 0.263230 0.309572 2.00000000 :BAN00028: 28 0.294394 0.341466 2.00000000 :BAN00029: 29 0.314313 0.374489 2.00000000 :BAN00030: 30 0.349386 0.414570 2.00000000 :BAN00031: 31 0.353740 0.463287 2.00000000 :BAN00032: 32 0.396463 0.470977 2.00000000 :BAN00033: 33 0.403223 0.485313 1.96441165 :BAN00034: 34 0.427926 0.515772 1.74926994 :BAN00035: 35 0.442055 0.567973 0.27599673 :BAN00036: 36 0.465540 0.631876 0.01033876 :BAN00037: 37 0.529359 0.673445 0.00000000 :BAN00038: 38 0.534284 0.737366 0.00000000 :BAN00039: 39 0.675778 0.800663 0.00000000 :BAN00040: 40 0.728041 0.839327 0.00000000 :BAN00041: 41 0.789231 0.889461 0.00000000 Energy to separate low and high energystates: 0.04912 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97415 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2209 0.0310 2.1343 4.3332 0.0000 1.2486 1.2946 1.1702 2.5074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3981 0.2524 6.1425 0.3936 0.0241 0.3055 :VZZ001: EFG INSIDE SPHERE 1 = 2.026804 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.631510 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2649 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775565 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715132709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317953555 Ry :2S 001: 2S -59.244192710 Ry :2PP001: 2P* -50.946198778 Ry :2P 001: 2P -50.028793746 Ry :3S 001: 3S -5.913566234 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.412 0.000 0.000 262.412 :1S 002: 1S -860.156891865 Ry :2S 002: 2S -108.289593442 Ry :2PP002: 2P* -96.646101438 Ry :2P 002: 2P -93.958823236 Ry :3S 002: 3S -13.047677274 Ry :3PP002: 3P* -9.136686787 Ry :3P 002: 3P -8.767674544 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255829442 Ry :2S 003: 2S -29.454322489 Ry :2PP003: 2P* -23.783560792 Ry :2P 003: 2P -23.512491639 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007489 0.000000 14883.069402 14889.076892 :RTO002: 2 39.351860 0.000000 34991.528762 35030.880622 :RTO003: 3 61.082253 0.000000 6037.129784 6098.212037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1282306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0805235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002895 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002832 :DIS : CHARGE DISTANCE ( 0.0012400 for atom 1 spin 1) 0.0006685 :BIG check (qbig,qrms,qtot) 0.413D-03 0.576D-03 0.668D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01721 DISTAN 0.0001765 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004621 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 1.0329 Expected 0.0601 Next 0.0408 All 1.0315 :INFO : Bounds 0.477D-01 0.200D+00 0.245D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.097 RED 1.033 PRED 0.060 NEXT 0.041 :INFO : DMIXM and Projections 0.477D-01 0.408D-01 :DIRP : |BROYD|= 0.301D-03 |PRATT|= 0.168D-03 ANGLE= 134.2 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.102D-02 ANGLE= 139.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0804831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997515 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.408 0.000 0.000 -84.408 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.408 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.408000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97780 *10**21 V / m**2 V20 TOT/SRF= 1.71282 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98890 0.00000 0.00000 -0.98890 0.00000 0.00000 0.00000 -0.98890 0.00000 0.00000 -0.98890 0.00000 0.00000 0.00000 1.97780 0.00000 0.00000 1.97780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63596 *10**21 V / m**2 V20 TOT/SRF= 2.28281 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31798 0.00000 0.00000 -1.31798 0.00000 0.00000 0.00000 -1.31798 0.00000 0.00000 -1.31798 0.00000 0.00000 0.00000 2.63596 0.00000 0.00000 2.63596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.81835 *10**21 V / m**2 V20 TOT/SRF= -0.70871 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40917 0.00000 0.00000 0.40917 0.00000 0.00000 0.00000 0.40917 0.00000 0.00000 0.40917 0.00000 0.00000 0.00000 -0.81835 0.00000 0.00000 -0.81835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.251 0.000 0.000 -346.251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342282E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934287E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934287E-02 :DEN : DENSITY INTEGRALS = -6541.728347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74713 -0.08491 -0.66222 v5,v5c,v5x -0.74713 -0.08491 -0.66222 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248279 -3.4248279 -3.4183691 -3.4183341 -3.4183341 :EIG00006: -3.4169312 -2.4782167 -2.0548156 -2.0548156 -2.0546955 :EIG00011: -2.0546955 -2.0546392 -2.0537735 -2.0533572 -2.0533198 :EIG00016: -2.0525132 -2.0522535 -1.0825195 -1.0825195 -1.0813040 :EIG00021: -0.3961969 -0.2535311 0.0991142 0.2384638 0.2511453 :EIG00026: 0.2511453 0.3009459 0.3414047 0.3414047 0.4100028 :EIG00031: 0.4169616 0.4631657 0.4819739 0.4819739 0.5106164 :EIG00036: 0.6163350 0.6658820 0.6658820 0.7163288 0.7707942 :EIG00041: 0.8424586 0.8548784 0.8591140 0.8877731 0.8877731 :EIG00046: 0.9091347 1.1133473 1.1964902 1.1964902 1.2130396 :EIG00051: 1.2539343 1.2539343 1.4579403 1.4732131 1.4738930 :EIG00056: 1.4738930 1.4877027 1.5587680 1.6444416 1.6869396 :EIG00061: 1.8240758 1.8338945 1.8985577 1.8985577 1.9211403 :EIG00066: 1.9211403 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251145 0.282485 2.00000000 :BAN00027: 27 0.263231 0.309573 2.00000000 :BAN00028: 28 0.294392 0.341467 2.00000000 :BAN00029: 29 0.314313 0.374490 2.00000000 :BAN00030: 30 0.349387 0.414570 2.00000000 :BAN00031: 31 0.353741 0.463290 2.00000000 :BAN00032: 32 0.396463 0.470974 2.00000000 :BAN00033: 33 0.403225 0.485314 1.96440171 :BAN00034: 34 0.427927 0.515767 1.74926566 :BAN00035: 35 0.442057 0.567972 0.27598557 :BAN00036: 36 0.465536 0.631872 0.01034706 :BAN00037: 37 0.529360 0.673442 0.00000000 :BAN00038: 38 0.534285 0.737364 0.00000000 :BAN00039: 39 0.675774 0.800663 0.00000000 :BAN00040: 40 0.728038 0.839324 0.00000000 :BAN00041: 41 0.789227 0.889461 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97415 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2208 0.0310 2.1343 4.3332 0.0000 1.2486 1.2946 1.1702 2.5074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3981 0.2524 6.1425 0.3936 0.0241 0.3055 :VZZ001: EFG INSIDE SPHERE 1 = 2.027211 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691632 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.631196 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2649 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775363 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715383699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317958696 Ry :2S 001: 2S -59.244189774 Ry :2PP001: 2P* -50.946196758 Ry :2P 001: 2P -50.028791646 Ry :3S 001: 3S -5.913563372 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.085 0.000 0.000 262.085 :1S 002: 1S -860.156913851 Ry :2S 002: 2S -108.289613955 Ry :2PP002: 2P* -96.646122284 Ry :2P 002: 2P -93.958844036 Ry :3S 002: 3S -13.047691071 Ry :3PP002: 3P* -9.136700479 Ry :3P 002: 3P -8.767688085 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255859813 Ry :2S 003: 2S -29.454337860 Ry :2PP003: 2P* -23.783577871 Ry :2P 003: 2P -23.512508612 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007488 0.000000 14883.069771 14889.077259 :RTO002: 2 39.352021 0.000000 34991.528785 35030.880806 :RTO003: 3 61.082329 0.000000 6037.130045 6098.212374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905995 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0804831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902668 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002588 :DIS : CHARGE DISTANCE ( 0.0012785 for atom 1 spin 1) 0.0006846 :BIG check (qbig,qrms,qtot) 0.426D-03 0.593D-03 0.685D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01716 DISTAN 0.0001885 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0004882 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 1.0623 Expected 0.0408 Next 0.0386 All 1.0568 :INFO : Bounds 0.451D-01 0.200D+00 0.259D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.199 RED 1.062 PRED 0.041 NEXT 0.039 :INFO : DMIXM and Projections 0.451D-01 0.386D-01 :DIRP : |BROYD|= 0.901D-04 |PRATT|= 0.174D-03 ANGLE= 131.3 DEGREES :DIRB : |BROYD|= 0.376D-03 |PRATT|= 0.102D-02 ANGLE= 143.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0804682 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902664 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.166 0.000 0.000 -84.166 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.166 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.166000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97732 *10**21 V / m**2 V20 TOT/SRF= 1.71241 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98866 0.00000 0.00000 -0.98866 0.00000 0.00000 0.00000 -0.98866 0.00000 0.00000 -0.98866 0.00000 0.00000 0.00000 1.97732 0.00000 0.00000 1.97732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63542 *10**21 V / m**2 V20 TOT/SRF= 2.28234 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31771 0.00000 0.00000 -1.31771 0.00000 0.00000 0.00000 -1.31771 0.00000 0.00000 -1.31771 0.00000 0.00000 0.00000 2.63542 0.00000 0.00000 2.63542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.81773 *10**21 V / m**2 V20 TOT/SRF= -0.70817 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40886 0.00000 0.00000 0.40886 0.00000 0.00000 0.00000 0.40886 0.00000 0.00000 0.40886 0.00000 0.00000 0.00000 -0.81773 0.00000 0.00000 -0.81773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.234 0.000 0.000 -346.234 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342539E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342539E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933694E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933694E-02 :DEN : DENSITY INTEGRALS = -6541.728247 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74713 -0.08491 -0.66222 v5,v5c,v5x -0.74713 -0.08491 -0.66222 :VZERY:v0,v0c,v0x -1.76199 -0.99546 -0.76652 v5,v5c,v5x -1.76199 -0.99546 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248266 -3.4248266 -3.4183657 -3.4183327 -3.4183327 :EIG00006: -3.4169278 -2.4782151 -2.0548194 -2.0548194 -2.0546992 :EIG00011: -2.0546992 -2.0546429 -2.0537773 -2.0533610 -2.0533236 :EIG00016: -2.0525170 -2.0522573 -1.0825178 -1.0825178 -1.0813032 :EIG00021: -0.3961987 -0.2535330 0.0991130 0.2384635 0.2511455 :EIG00026: 0.2511455 0.3009456 0.3414043 0.3414043 0.4100041 :EIG00031: 0.4169634 0.4631667 0.4819746 0.4819746 0.5106167 :EIG00036: 0.6163346 0.6658820 0.6658820 0.7163278 0.7707928 :EIG00041: 0.8424599 0.8548782 0.8591139 0.8877736 0.8877736 :EIG00046: 0.9091345 1.1133475 1.1964887 1.1964887 1.2130383 :EIG00051: 1.2539335 1.2539335 1.4579393 1.4732116 1.4738925 :EIG00056: 1.4738925 1.4877019 1.5587670 1.6444409 1.6869389 :EIG00061: 1.8240757 1.8338944 1.8985569 1.8985569 1.9211401 :EIG00066: 1.9211401 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251146 0.282484 2.00000000 :BAN00027: 27 0.263230 0.309573 2.00000000 :BAN00028: 28 0.294392 0.341467 2.00000000 :BAN00029: 29 0.314312 0.374490 2.00000000 :BAN00030: 30 0.349387 0.414571 2.00000000 :BAN00031: 31 0.353742 0.463291 2.00000000 :BAN00032: 32 0.396464 0.470974 2.00000000 :BAN00033: 33 0.403226 0.485314 1.96440056 :BAN00034: 34 0.427928 0.515768 1.74926313 :BAN00035: 35 0.442059 0.567972 0.27598347 :BAN00036: 36 0.465535 0.631872 0.01035284 :BAN00037: 37 0.529360 0.673442 0.00000000 :BAN00038: 38 0.534285 0.737363 0.00000000 :BAN00039: 39 0.675772 0.800663 0.00000000 :BAN00040: 40 0.728038 0.839323 0.00000000 :BAN00041: 41 0.789226 0.889461 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97415 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2208 0.0310 2.1343 4.3332 0.0000 1.2486 1.2946 1.1702 2.5074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3981 0.2524 6.1425 0.3936 0.0241 0.3055 :VZZ001: EFG INSIDE SPHERE 1 = 2.027817 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.631056 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2649 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775306 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715426594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317955203 Ry :2S 001: 2S -59.244186436 Ry :2PP001: 2P* -50.946193396 Ry :2P 001: 2P -50.028788286 Ry :3S 001: 3S -5.913561199 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.085 0.000 0.000 262.085 :1S 002: 1S -860.156918982 Ry :2S 002: 2S -108.289618752 Ry :2PP002: 2P* -96.646127142 Ry :2P 002: 2P -93.958848886 Ry :3S 002: 3S -13.047694969 Ry :3PP002: 3P* -9.136704359 Ry :3P 002: 3P -8.767691943 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255855653 Ry :2S 003: 2S -29.454335043 Ry :2PP003: 2P* -23.783574907 Ry :2P 003: 2P -23.512505658 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007491 0.000000 14883.069789 14889.077280 :RTO002: 2 39.352081 0.000000 34991.528731 35030.880811 :RTO003: 3 61.082319 0.000000 6037.130037 6098.212356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0784061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0804682 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902664 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002575 :DIS : CHARGE DISTANCE ( 0.0012997 for atom 1 spin 1) 0.0006960 :BIG check (qbig,qrms,qtot) 0.433D-03 0.603D-03 0.696D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01713 DISTAN 0.0001918 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0004976 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 1.0182 Expected 0.0386 Next 0.0332 All 1.0192 :INFO : Bounds 0.443D-01 0.200D+00 0.301D+01 0.443D-01 :DIRM : MEMORY 8/8 RESCALE 4.311 RED 1.018 PRED 0.039 NEXT 0.033 :INFO : DMIXM and Projections 0.443D-01 0.332D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.178D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.102D-02 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0805063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902677 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997498 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.149 0.000 0.000 -84.149 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.149 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97753 *10**21 V / m**2 V20 TOT/SRF= 1.71259 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98877 0.00000 0.00000 -0.98877 0.00000 0.00000 0.00000 -0.98877 0.00000 0.00000 -0.98877 0.00000 0.00000 0.00000 1.97753 0.00000 0.00000 1.97753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63633 *10**21 V / m**2 V20 TOT/SRF= 2.28313 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31816 0.00000 0.00000 -1.31816 0.00000 0.00000 0.00000 -1.31816 0.00000 0.00000 -1.31816 0.00000 0.00000 0.00000 2.63633 0.00000 0.00000 2.63633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.81898 *10**21 V / m**2 V20 TOT/SRF= -0.70926 -0.04053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40949 0.00000 0.00000 0.40949 0.00000 0.00000 0.00000 0.40949 0.00000 0.00000 0.40949 0.00000 0.00000 0.00000 -0.81898 0.00000 0.00000 -0.81898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.186 0.000 0.000 -346.186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934813E-02 :DEN : DENSITY INTEGRALS = -6541.728263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74713 -0.08491 -0.66222 v5,v5c,v5x -0.74713 -0.08491 -0.66222 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248372 -3.4248372 -3.4183777 -3.4183434 -3.4183434 :EIG00006: -3.4169398 -2.4782186 -2.0548093 -2.0548093 -2.0546891 :EIG00011: -2.0546891 -2.0546328 -2.0537672 -2.0533508 -2.0533134 :EIG00016: -2.0525068 -2.0522470 -1.0825214 -1.0825214 -1.0813054 :EIG00021: -0.3961952 -0.2535292 0.0991146 0.2384605 0.2511423 :EIG00026: 0.2511423 0.3009405 0.3414032 0.3414032 0.4099981 :EIG00031: 0.4169559 0.4631572 0.4819695 0.4819695 0.5106089 :EIG00036: 0.6163357 0.6658798 0.6658798 0.7163297 0.7707940 :EIG00041: 0.8424574 0.8548759 0.8591137 0.8877723 0.8877723 :EIG00046: 0.9091336 1.1133468 1.1964910 1.1964910 1.2130400 :EIG00051: 1.2539349 1.2539349 1.4579410 1.4732147 1.4738926 :EIG00056: 1.4738926 1.4877029 1.5587676 1.6444419 1.6869401 :EIG00061: 1.8240754 1.8338937 1.8985582 1.8985582 1.9211398 :EIG00066: 1.9211398 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251142 0.282484 2.00000000 :BAN00027: 27 0.263228 0.309567 2.00000000 :BAN00028: 28 0.294391 0.341462 2.00000000 :BAN00029: 29 0.314309 0.374484 2.00000000 :BAN00030: 30 0.349383 0.414564 2.00000000 :BAN00031: 31 0.353737 0.463282 2.00000000 :BAN00032: 32 0.396458 0.470973 2.00000000 :BAN00033: 33 0.403219 0.485309 1.96440629 :BAN00034: 34 0.427921 0.515764 1.74926833 :BAN00035: 35 0.442050 0.567968 0.27599086 :BAN00036: 36 0.465535 0.631872 0.01033451 :BAN00037: 37 0.529354 0.673440 0.00000000 :BAN00038: 38 0.534278 0.737363 0.00000000 :BAN00039: 39 0.675774 0.800661 0.00000000 :BAN00040: 40 0.728037 0.839323 0.00000000 :BAN00041: 41 0.789227 0.889460 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97414 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2209 0.0310 2.1343 4.3332 0.0000 1.2486 1.2946 1.1702 2.5074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2176 0.3981 0.2524 6.1426 0.3936 0.0241 0.3054 :VZZ001: EFG INSIDE SPHERE 1 = 2.027372 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.631538 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2649 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775428 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715458284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317970745 Ry :2S 001: 2S -59.244202514 Ry :2PP001: 2P* -50.946209457 Ry :2P 001: 2P -50.028804347 Ry :3S 001: 3S -5.913572892 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.036 0.000 0.000 262.036 :1S 002: 1S -860.156901630 Ry :2S 002: 2S -108.289603200 Ry :2PP002: 2P* -96.646111246 Ry :2P 002: 2P -93.958833036 Ry :3S 002: 3S -13.047684361 Ry :3PP002: 3P* -9.136693818 Ry :3P 002: 3P -8.767681505 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255868553 Ry :2S 003: 2S -29.454343468 Ry :2PP003: 2P* -23.783583832 Ry :2P 003: 2P -23.512514551 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007483 0.000000 14883.069814 14889.077297 :RTO002: 2 39.351922 0.000000 34991.528720 35030.880642 :RTO003: 3 61.082343 0.000000 6037.130080 6098.212423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1282436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0805063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902677 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002512 :DIS : CHARGE DISTANCE ( 0.0012119 for atom 1 spin 1) 0.0006489 :BIG check (qbig,qrms,qtot) 0.404D-03 0.562D-03 0.649D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01718 DISTAN 0.0001816 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004664 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.9421 Expected 0.0332 Next 0.0334 All 0.9376 :INFO : Bounds 0.472D-01 0.200D+00 0.299D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.430 RED 0.942 PRED 0.033 NEXT 0.033 :INFO : DMIXM and Projections 0.472D-01 0.334D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.185D-03 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.786D-03 |PRATT|= 0.102D-02 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0805261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902688 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997518 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.150 0.000 0.000 -84.150 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.150 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.150000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97636 *10**21 V / m**2 V20 TOT/SRF= 1.71158 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98818 0.00000 0.00000 -0.98818 0.00000 0.00000 0.00000 -0.98818 0.00000 0.00000 -0.98818 0.00000 0.00000 0.00000 1.97636 0.00000 0.00000 1.97636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63617 *10**21 V / m**2 V20 TOT/SRF= 2.28299 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31808 0.00000 0.00000 -1.31808 0.00000 0.00000 0.00000 -1.31808 0.00000 0.00000 -1.31808 0.00000 0.00000 0.00000 2.63617 0.00000 0.00000 2.63617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37881E+00 :EFG003: EFG = -0.81935 *10**21 V / m**2 V20 TOT/SRF= -0.70958 -0.04053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40968 0.00000 0.00000 0.40968 0.00000 0.00000 0.00000 0.40968 0.00000 0.00000 0.40968 0.00000 0.00000 0.00000 -0.81935 0.00000 0.00000 -0.81935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.173 0.000 0.000 -346.173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162288E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162288E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935148E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935148E-02 :DEN : DENSITY INTEGRALS = -6541.728250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74713 -0.08491 -0.66221 v5,v5c,v5x -0.74713 -0.08491 -0.66221 :VZERY:v0,v0c,v0x -1.76199 -0.99547 -0.76652 v5,v5c,v5x -1.76199 -0.99547 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248479 -3.4248479 -3.4183857 -3.4183542 -3.4183542 :EIG00006: -3.4169479 -2.4782183 -2.0548033 -2.0548033 -2.0546832 :EIG00011: -2.0546832 -2.0546268 -2.0537612 -2.0533448 -2.0533074 :EIG00016: -2.0525007 -2.0522410 -1.0825209 -1.0825209 -1.0813051 :EIG00021: -0.3961947 -0.2535286 0.0991141 0.2384553 0.2511383 :EIG00026: 0.2511383 0.3009329 0.3414006 0.3414006 0.4099935 :EIG00031: 0.4169503 0.4631467 0.4819644 0.4819644 0.5105997 :EIG00036: 0.6163379 0.6658776 0.6658776 0.7163302 0.7707928 :EIG00041: 0.8424583 0.8548724 0.8591145 0.8877725 0.8877725 :EIG00046: 0.9091321 1.1133471 1.1964907 1.1964907 1.2130402 :EIG00051: 1.2539348 1.2539348 1.4579409 1.4732159 1.4738921 :EIG00056: 1.4738921 1.4877024 1.5587664 1.6444420 1.6869418 :EIG00061: 1.8240748 1.8338922 1.8985584 1.8985584 1.9211392 :EIG00066: 1.9211392 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251138 0.282482 2.00000000 :BAN00027: 27 0.263224 0.309560 2.00000000 :BAN00028: 28 0.294388 0.341456 2.00000000 :BAN00029: 29 0.314303 0.374476 2.00000000 :BAN00030: 30 0.349377 0.414558 2.00000000 :BAN00031: 31 0.353731 0.463271 2.00000000 :BAN00032: 32 0.396452 0.470971 2.00000000 :BAN00033: 33 0.403211 0.485304 1.96441260 :BAN00034: 34 0.427915 0.515761 1.74926876 :BAN00035: 35 0.442042 0.567964 0.27599554 :BAN00036: 36 0.465533 0.631873 0.01032310 :BAN00037: 37 0.529347 0.673438 0.00000000 :BAN00038: 38 0.534271 0.737361 0.00000000 :BAN00039: 39 0.675773 0.800660 0.00000000 :BAN00040: 40 0.728038 0.839323 0.00000000 :BAN00041: 41 0.789228 0.889460 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97414 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2209 0.0310 2.1343 4.3332 0.0000 1.2487 1.2946 1.1702 2.5074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2524 6.1426 0.3936 0.0241 0.3054 :VZZ001: EFG INSIDE SPHERE 1 = 2.028134 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5006 0.2534 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.631886 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775469 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715562618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317979254 Ry :2S 001: 2S -59.244213790 Ry :2PP001: 2P* -50.946220424 Ry :2P 001: 2P -50.028815340 Ry :3S 001: 3S -5.913583113 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.021 0.000 0.000 262.021 :1S 002: 1S -860.156888485 Ry :2S 002: 2S -108.289591810 Ry :2PP002: 2P* -96.646099513 Ry :2P 002: 2P -93.958821348 Ry :3S 002: 3S -13.047677992 Ry :3PP002: 3P* -9.136687506 Ry :3P 002: 3P -8.767675292 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255870220 Ry :2S 003: 2S -29.454344448 Ry :2PP003: 2P* -23.783584893 Ry :2P 003: 2P -23.512515606 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007490 0.000000 14883.069797 14889.077287 :RTO002: 2 39.351834 0.000000 34991.528572 35030.880407 :RTO003: 3 61.082331 0.000000 6037.130085 6098.212416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905566 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801016 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0805261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902688 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002664 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002405 :DIS : CHARGE DISTANCE ( 0.0011441 for atom 1 spin 1) 0.0006123 :BIG check (qbig,qrms,qtot) 0.381D-03 0.531D-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 10.01716 DISTAN 0.0001732 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004430 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.9520 Expected 0.0334 Next 0.0290 All 0.9500 :INFO : Bounds 0.497D-01 0.200D+00 0.345D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.564 RED 0.952 PRED 0.033 NEXT 0.029 :INFO : DMIXM and Projections 0.497D-01 0.290D-01 :DIRP : |BROYD|= 0.473D-03 |PRATT|= 0.192D-03 ANGLE= 20.5 DEGREES :DIRB : |BROYD|= 0.209D-02 |PRATT|= 0.102D-02 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0805774 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.152 0.000 0.000 -84.152 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.152 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.152000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.97437 *10**21 V / m**2 V20 TOT/SRF= 1.70985 -0.02479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98718 0.00000 0.00000 -0.98718 0.00000 0.00000 0.00000 -0.98718 0.00000 0.00000 -0.98718 0.00000 0.00000 0.00000 1.97437 0.00000 0.00000 1.97437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63586 *10**21 V / m**2 V20 TOT/SRF= 2.28272 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31793 0.00000 0.00000 -1.31793 0.00000 0.00000 0.00000 -1.31793 0.00000 0.00000 -1.31793 0.00000 0.00000 0.00000 2.63586 0.00000 0.00000 2.63586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37882E+00 :EFG003: EFG = -0.82019 *10**21 V / m**2 V20 TOT/SRF= -0.71031 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 0.41010 0.00000 0.00000 0.41010 0.00000 0.00000 0.00000 -0.82019 0.00000 0.00000 -0.82019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.306 0.000 0.000 -346.306 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935686E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935686E-02 :DEN : DENSITY INTEGRALS = -6541.727582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74712 -0.08490 -0.66221 v5,v5c,v5x -0.74712 -0.08490 -0.66221 :VZERY:v0,v0c,v0x -1.76199 -0.99548 -0.76652 v5,v5c,v5x -1.76199 -0.99548 -0.76652 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4248721 -3.4248721 -3.4184031 -3.4183785 -3.4183785 :EIG00006: -3.4169653 -2.4782086 -2.0548022 -2.0548022 -2.0546821 :EIG00011: -2.0546821 -2.0546256 -2.0537600 -2.0533436 -2.0533062 :EIG00016: -2.0524995 -2.0522397 -1.0825111 -1.0825111 -1.0812962 :EIG00021: -0.3961970 -0.2535310 0.0991123 0.2384416 0.2511276 :EIG00026: 0.2511276 0.3009145 0.3413922 0.3413922 0.4099836 :EIG00031: 0.4169375 0.4631218 0.4819520 0.4819520 0.5105787 :EIG00036: 0.6163472 0.6658725 0.6658725 0.7163307 0.7707881 :EIG00041: 0.8424675 0.8548627 0.8591214 0.8877781 0.8877781 :EIG00046: 0.9091271 1.1133496 1.1964885 1.1964885 1.2130404 :EIG00051: 1.2539338 1.2539338 1.4579399 1.4732166 1.4738913 :EIG00056: 1.4738913 1.4877010 1.5587629 1.6444426 1.6869502 :EIG00061: 1.8240725 1.8338889 1.8985599 1.8985599 1.9211386 :EIG00066: 1.9211386 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251128 0.282477 2.00000000 :BAN00027: 27 0.263213 0.309542 2.00000000 :BAN00028: 28 0.294380 0.341441 2.00000000 :BAN00029: 29 0.314289 0.374458 2.00000000 :BAN00030: 30 0.349362 0.414546 2.00000000 :BAN00031: 31 0.353717 0.463246 2.00000000 :BAN00032: 32 0.396436 0.470968 2.00000000 :BAN00033: 33 0.403194 0.485290 1.96442815 :BAN00034: 34 0.427901 0.515754 1.74927133 :BAN00035: 35 0.442024 0.567953 0.27600344 :BAN00036: 36 0.465526 0.631881 0.01030140 :BAN00037: 37 0.529331 0.673433 0.00000000 :BAN00038: 38 0.534256 0.737354 0.00000000 :BAN00039: 39 0.675770 0.800658 0.00000000 :BAN00040: 40 0.728045 0.839325 0.00000000 :BAN00041: 41 0.789231 0.889465 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97412 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2211 0.0310 2.1343 4.3332 0.0000 1.2487 1.2947 1.1702 2.5075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3782 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2524 6.1428 0.3936 0.0241 0.3054 :VZZ001: EFG INSIDE SPHERE 1 = 2.030068 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2791 1.5005 0.2534 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.632668 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2860 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.775529 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.716017553 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.317991772 Ry :2S 001: 2S -59.244233150 Ry :2PP001: 2P* -50.946238905 Ry :2P 001: 2P -50.028833899 Ry :3S 001: 3S -5.913605610 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.077 0.000 0.000 262.077 :1S 002: 1S -860.156882794 Ry :2S 002: 2S -108.289587285 Ry :2PP002: 2P* -96.646094760 Ry :2P 002: 2P -93.958816625 Ry :3S 002: 3S -13.047676610 Ry :3PP002: 3P* -9.136686155 Ry :3P 002: 3P -8.767674002 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255864691 Ry :2S 003: 2S -29.454336535 Ry :2PP003: 2P* -23.783577244 Ry :2P 003: 2P -23.512507941 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007521 0.000000 14883.069688 14889.077209 :RTO002: 2 39.351773 0.000000 34991.528498 35030.880271 :RTO003: 3 61.082230 0.000000 6037.130111 6098.212340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0805774 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002384 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001995 :DIS : CHARGE DISTANCE ( 0.0009988 for atom 1 spin 1) 0.0005348 :BIG check (qbig,qrms,qtot) 0.333D-03 0.464D-03 0.535D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01713 DISTAN 0.0001516 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0003862 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.8736 Expected 0.0290 Next 0.0871 All 0.8720 :INFO : Bounds 0.570D-01 0.200D+00 0.115D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.920 RED 0.874 PRED 0.029 NEXT 0.087 :INFO : DMIXM and Projections 0.570D-01 0.871D-01 :DIRP : |BROYD|= 0.341D-02 |PRATT|= 0.207D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.141D-01 |PRATT|= 0.103D-02 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997569 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.229 0.000 0.000 -84.229 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.229 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.229000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.96305 *10**21 V / m**2 V20 TOT/SRF= 1.70005 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98153 0.00000 0.00000 -0.98153 0.00000 0.00000 0.00000 -0.98153 0.00000 0.00000 -0.98153 0.00000 0.00000 0.00000 1.96305 0.00000 0.00000 1.96305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63584 *10**21 V / m**2 V20 TOT/SRF= 2.28271 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31792 0.00000 0.00000 -1.31792 0.00000 0.00000 0.00000 -1.31792 0.00000 0.00000 -1.31792 0.00000 0.00000 0.00000 2.63584 0.00000 0.00000 2.63584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82756 *10**21 V / m**2 V20 TOT/SRF= -0.71669 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41378 0.00000 0.00000 0.41378 0.00000 0.00000 0.00000 0.41378 0.00000 0.00000 0.41378 0.00000 0.00000 0.00000 -0.82756 0.00000 0.00000 -0.82756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.387 0.000 0.000 -347.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157749E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941205E-02 :DEN : DENSITY INTEGRALS = -6541.723109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74707 -0.08487 -0.66220 v5,v5c,v5x -0.74707 -0.08487 -0.66220 :VZERY:v0,v0c,v0x -1.76202 -0.99553 -0.76649 v5,v5c,v5x -1.76202 -0.99553 -0.76649 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250284 -3.4250284 -3.4185355 -3.4185355 -3.4185221 :EIG00006: -3.4170844 -2.4781594 -2.0547885 -2.0547885 -2.0546684 :EIG00011: -2.0546684 -2.0546112 -2.0537457 -2.0533291 -2.0532917 :EIG00016: -2.0524845 -2.0522248 -1.0824620 -1.0824620 -1.0812491 :EIG00021: -0.3962053 -0.2535411 0.0991049 0.2383582 0.2510612 :EIG00026: 0.2510612 0.3008019 0.3413420 0.3413420 0.4099180 :EIG00031: 0.4168531 0.4629633 0.4818729 0.4818729 0.5104461 :EIG00036: 0.6164019 0.6658392 0.6658392 0.7163358 0.7707623 :EIG00041: 0.8425139 0.8548039 0.8591605 0.8878074 0.8878074 :EIG00046: 0.9090983 1.1133631 1.1964803 1.1964803 1.2130455 :EIG00051: 1.2539298 1.2539298 1.4579354 1.4732265 1.4738876 :EIG00056: 1.4738876 1.4876945 1.5587436 1.6444482 1.6870009 :EIG00061: 1.8240597 1.8338697 1.8985703 1.8985703 1.9211347 :EIG00066: 1.9211347 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251061 0.282448 2.00000000 :BAN00027: 27 0.263145 0.309431 2.00000000 :BAN00028: 28 0.294334 0.341345 2.00000000 :BAN00029: 29 0.314209 0.374346 2.00000000 :BAN00030: 30 0.349270 0.414461 2.00000000 :BAN00031: 31 0.353630 0.463088 2.00000000 :BAN00032: 32 0.396339 0.470946 2.00000000 :BAN00033: 33 0.403081 0.485207 1.96452136 :BAN00034: 34 0.427810 0.515706 1.74927914 :BAN00035: 35 0.441904 0.567887 0.27605379 :BAN00036: 36 0.465490 0.631924 0.01014571 :BAN00037: 37 0.529231 0.673400 0.00000000 :BAN00038: 38 0.534155 0.737313 0.00000000 :BAN00039: 39 0.675755 0.800645 0.00000000 :BAN00040: 40 0.728082 0.839336 0.00000000 :BAN00041: 41 0.789252 0.889490 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2221 0.0310 2.1343 4.3332 0.0000 1.2487 1.2951 1.1704 2.5078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2523 6.1437 0.3935 0.0241 0.3054 :VZZ001: EFG INSIDE SPHERE 1 = 2.040536 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.5003 0.2533 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.637934 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279753 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2648 0.2857 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.776130 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718864404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9270105607 = 26.2664627141 sum_i Sigma_oo(i)*n(i)/2= 82.5003623247 *n/2= 82.5379522747 :EORB -0.677795989754 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318093807 Ry :2S 001: 2S -59.244376581 Ry :2PP001: 2P* -50.946377233 Ry :2P 001: 2P -50.028972672 Ry :3S 001: 3S -5.913754230 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.561 0.000 0.000 262.561 :1S 002: 1S -860.156840108 Ry :2S 002: 2S -108.289551422 Ry :2PP002: 2P* -96.646057526 Ry :2P 002: 2P -93.958779571 Ry :3S 002: 3S -13.047661001 Ry :3PP002: 3P* -9.136670776 Ry :3P 002: 3P -8.767659030 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255836015 Ry :2S 003: 2S -29.454295992 Ry :2PP003: 2P* -23.783538005 Ry :2P 003: 2P -23.512468621 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007652 0.000000 14883.069150 14889.076803 :RTO002: 2 39.351265 0.000000 34991.528309 35030.879574 :RTO003: 3 61.081649 0.000000 6037.130195 6098.211844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902725 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000862 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000659 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0000862 for atom 1 spin 1) 0.0000703 :BIG check (qbig,qrms,qtot) 0.287D-04 0.508D-04 0.703D-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 10.01697 DISTAN 0.0000374 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000248 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 0.1804 Expected 0.0871 Next 0.9947 All 0.0769 :INFO : Bounds 0.114D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.284 RED 0.180 PRED 0.087 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.814D-04 |PRATT|= 0.786D-04 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.138D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.826 0.000 0.000 -84.826 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.826 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.826000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.96484 *10**21 V / m**2 V20 TOT/SRF= 1.70160 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98242 0.00000 0.00000 -0.98242 0.00000 0.00000 0.00000 -0.98242 0.00000 0.00000 -0.98242 0.00000 0.00000 0.00000 1.96484 0.00000 0.00000 1.96484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63540 *10**21 V / m**2 V20 TOT/SRF= 2.28233 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31770 0.00000 0.00000 -1.31770 0.00000 0.00000 0.00000 -1.31770 0.00000 0.00000 -1.31770 0.00000 0.00000 0.00000 2.63540 0.00000 0.00000 2.63540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82694 *10**21 V / m**2 V20 TOT/SRF= -0.71616 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41347 0.00000 0.00000 0.41347 0.00000 0.00000 0.00000 0.41347 0.00000 0.00000 0.41347 0.00000 0.00000 0.00000 -0.82694 0.00000 0.00000 -0.82694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.447 0.000 0.000 -347.447 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327406E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940739E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940739E-02 :DEN : DENSITY INTEGRALS = -6541.722699 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74707 -0.08487 -0.66220 v5,v5c,v5x -0.74707 -0.08487 -0.66220 :VZERY:v0,v0c,v0x -1.76202 -0.99553 -0.76649 v5,v5c,v5x -1.76202 -0.99553 -0.76649 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250267 -3.4250267 -3.4185338 -3.4185338 -3.4185247 :EIG00006: -3.4170871 -2.4781643 -2.0547915 -2.0547915 -2.0546714 :EIG00011: -2.0546714 -2.0546142 -2.0537486 -2.0533323 -2.0532949 :EIG00016: -2.0524878 -2.0522280 -1.0824667 -1.0824667 -1.0812537 :EIG00021: -0.3962051 -0.2535411 0.0991050 0.2383598 0.2510610 :EIG00026: 0.2510610 0.3008045 0.3413419 0.3413419 0.4099166 :EIG00031: 0.4168517 0.4629658 0.4818726 0.4818726 0.5104487 :EIG00036: 0.6163982 0.6658383 0.6658383 0.7163344 0.7707626 :EIG00041: 0.8425104 0.8548041 0.8591569 0.8878044 0.8878044 :EIG00046: 0.9090978 1.1133607 1.1964806 1.1964806 1.2130451 :EIG00051: 1.2539295 1.2539295 1.4579339 1.4732259 1.4738868 :EIG00056: 1.4738868 1.4876940 1.5587433 1.6444475 1.6869967 :EIG00061: 1.8240584 1.8338686 1.8985694 1.8985694 1.9211331 :EIG00066: 1.9211331 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251061 0.282449 2.00000000 :BAN00027: 27 0.263146 0.309433 2.00000000 :BAN00028: 28 0.294335 0.341346 2.00000000 :BAN00029: 29 0.314210 0.374348 2.00000000 :BAN00030: 30 0.349271 0.414460 2.00000000 :BAN00031: 31 0.353630 0.463090 2.00000000 :BAN00032: 32 0.396339 0.470946 2.00000000 :BAN00033: 33 0.403081 0.485206 1.96451955 :BAN00034: 34 0.427809 0.515705 1.74928323 :BAN00035: 35 0.441903 0.567886 0.27605352 :BAN00036: 36 0.465490 0.631920 0.01014370 :BAN00037: 37 0.529232 0.673399 0.00000000 :BAN00038: 38 0.534156 0.737314 0.00000000 :BAN00039: 39 0.675754 0.800643 0.00000000 :BAN00040: 40 0.728078 0.839334 0.00000000 :BAN00041: 41 0.789250 0.889487 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2198 0.0310 2.1343 4.3332 0.0000 1.2445 1.2968 1.1668 2.5116 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1414 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.062494 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617640 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717368770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318097832 Ry :2S 001: 2S -59.244378840 Ry :2PP001: 2P* -50.946379754 Ry :2P 001: 2P -50.028975169 Ry :3S 001: 3S -5.913754093 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.612 0.000 0.000 262.612 :1S 002: 1S -860.156849156 Ry :2S 002: 2S -108.289559197 Ry :2PP002: 2P* -96.646065572 Ry :2P 002: 2P -93.958787581 Ry :3S 002: 3S -13.047664362 Ry :3PP002: 3P* -9.136674093 Ry :3P 002: 3P -8.767662260 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255839808 Ry :2S 003: 2S -29.454301250 Ry :2PP003: 2P* -23.783543123 Ry :2P 003: 2P -23.512473746 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011185 0.000000 14883.069307 14889.080492 :RTO002: 2 39.351815 0.000000 34991.528401 35030.880215 :RTO003: 3 61.082677 0.000000 6037.130195 6098.212872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6909894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004116 :DIS : CHARGE DISTANCE ( 0.0016742 for atom 1 spin 1) 0.0010454 :BIG check (qbig,qrms,qtot) 0.558D-03 0.828D-03 0.105D-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 10.01696 DISTAN 0.0002217 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005183 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 15.3386 Expected 0.9947 Next 0.0569 All 17.5271 :INFO : Bounds 0.503D-01 0.200D+00 0.176D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.267 RED 15.339 PRED 0.995 NEXT 0.057 :INFO : DMIXM and Projections 0.503D-01 0.569D-01 :DIRP : |BROYD|= 0.412D-04 |PRATT|= 0.232D-03 ANGLE= 92.1 DEGREES :DIRB : |BROYD|= 0.751D-04 |PRATT|= 0.121D-02 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902333 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.835 0.000 0.000 -84.835 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.835 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.835000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.96391 *10**21 V / m**2 V20 TOT/SRF= 1.70080 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98196 0.00000 0.00000 -0.98196 0.00000 0.00000 0.00000 -0.98196 0.00000 0.00000 -0.98196 0.00000 0.00000 0.00000 1.96391 0.00000 0.00000 1.96391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63561 *10**21 V / m**2 V20 TOT/SRF= 2.28251 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31781 0.00000 0.00000 -1.31781 0.00000 0.00000 0.00000 -1.31781 0.00000 0.00000 -1.31781 0.00000 0.00000 0.00000 2.63561 0.00000 0.00000 2.63561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82725 *10**21 V / m**2 V20 TOT/SRF= -0.71642 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41362 0.00000 0.00000 0.41362 0.00000 0.00000 0.00000 0.41362 0.00000 0.00000 0.41362 0.00000 0.00000 0.00000 -0.82725 0.00000 0.00000 -0.82725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.394 0.000 0.000 -347.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5940962E-02 :DEN : DENSITY INTEGRALS = -6541.722919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74707 -0.08487 -0.66220 v5,v5c,v5x -0.74707 -0.08487 -0.66220 :VZERY:v0,v0c,v0x -1.76202 -0.99553 -0.76649 v5,v5c,v5x -1.76202 -0.99553 -0.76649 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250282 -3.4250282 -3.4185353 -3.4185353 -3.4185240 :EIG00006: -3.4170863 -2.4781621 -2.0547893 -2.0547893 -2.0546691 :EIG00011: -2.0546691 -2.0546119 -2.0537464 -2.0533299 -2.0532925 :EIG00016: -2.0524854 -2.0522257 -1.0824646 -1.0824646 -1.0812517 :EIG00021: -0.3962051 -0.2535410 0.0991049 0.2383588 0.2510609 :EIG00026: 0.2510609 0.3008028 0.3413419 0.3413419 0.4099169 :EIG00031: 0.4168520 0.4629640 0.4818724 0.4818724 0.5104469 :EIG00036: 0.6164000 0.6658386 0.6658386 0.7163351 0.7707624 :EIG00041: 0.8425120 0.8548038 0.8591586 0.8878058 0.8878058 :EIG00046: 0.9090979 1.1133618 1.1964804 1.1964804 1.2130452 :EIG00051: 1.2539297 1.2539297 1.4579347 1.4732263 1.4738871 :EIG00056: 1.4738871 1.4876942 1.5587434 1.6444478 1.6869986 :EIG00061: 1.8240590 1.8338690 1.8985698 1.8985698 1.9211338 :EIG00066: 1.9211338 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251061 0.282448 2.00000000 :BAN00027: 27 0.263145 0.309432 2.00000000 :BAN00028: 28 0.294334 0.341345 2.00000000 :BAN00029: 29 0.314209 0.374346 2.00000000 :BAN00030: 30 0.349270 0.414460 2.00000000 :BAN00031: 31 0.353630 0.463088 2.00000000 :BAN00032: 32 0.396339 0.470946 2.00000000 :BAN00033: 33 0.403081 0.485206 1.96452074 :BAN00034: 34 0.427809 0.515705 1.74928144 :BAN00035: 35 0.441903 0.567886 0.27605394 :BAN00036: 36 0.465490 0.631922 0.01014388 :BAN00037: 37 0.529231 0.673399 0.00000000 :BAN00038: 38 0.534155 0.737313 0.00000000 :BAN00039: 39 0.675754 0.800644 0.00000000 :BAN00040: 40 0.728080 0.839335 0.00000000 :BAN00041: 41 0.789251 0.889489 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2198 0.0310 2.1343 4.3332 0.0000 1.2445 1.2968 1.1668 2.5116 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1414 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.063194 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692019 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617654 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2938 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774531 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717324067 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318096633 Ry :2S 001: 2S -59.244378501 Ry :2PP001: 2P* -50.946379289 Ry :2P 001: 2P -50.028974716 Ry :3S 001: 3S -5.913754790 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.573 0.000 0.000 262.573 :1S 002: 1S -860.156843055 Ry :2S 002: 2S -108.289553951 Ry :2PP002: 2P* -96.646060150 Ry :2P 002: 2P -93.958782183 Ry :3S 002: 3S -13.047661865 Ry :3PP002: 3P* -9.136671624 Ry :3P 002: 3P -8.767659845 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255839201 Ry :2S 003: 2S -29.454299458 Ry :2PP003: 2P* -23.783541452 Ry :2P 003: 2P -23.512472068 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011192 0.000000 14883.069232 14889.080424 :RTO002: 2 39.351801 0.000000 34991.528336 35030.880137 :RTO003: 3 61.082660 0.000000 6037.130202 6098.212861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6909871 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902333 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016680 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007341 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004072 :DIS : CHARGE DISTANCE ( 0.0016680 for atom 1 spin 1) 0.0010423 :BIG check (qbig,qrms,qtot) 0.556D-03 0.825D-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 10.01697 DISTAN 0.0002217 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005170 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.9988 Expected 0.0569 Next 0.0250 All 0.9977 :INFO : Bounds 0.504D-01 0.200D+00 0.400D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.245 RED 0.999 PRED 0.057 NEXT 0.025 :INFO : DMIXM and Projections 0.504D-01 0.250D-01 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.231D-03 ANGLE= 95.3 DEGREES :DIRB : |BROYD|= 0.876D-03 |PRATT|= 0.121D-02 ANGLE= 108.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902446 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797794 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.821 0.000 0.000 -84.821 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.821 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.821000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97255 *10**21 V / m**2 V20 TOT/SRF= 1.70828 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98628 0.00000 0.00000 -0.98628 0.00000 0.00000 0.00000 -0.98628 0.00000 0.00000 -0.98628 0.00000 0.00000 0.00000 1.97255 0.00000 0.00000 1.97255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63350 *10**21 V / m**2 V20 TOT/SRF= 2.28067 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31675 0.00000 0.00000 -1.31675 0.00000 0.00000 0.00000 -1.31675 0.00000 0.00000 -1.31675 0.00000 0.00000 0.00000 2.63350 0.00000 0.00000 2.63350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82433 *10**21 V / m**2 V20 TOT/SRF= -0.71389 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 -0.82433 0.00000 0.00000 -0.82433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.971 0.000 0.000 -347.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157052E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157052E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938840E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938840E-02 :DEN : DENSITY INTEGRALS = -6541.720777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99553 -0.76650 v5,v5c,v5x -1.76202 -0.99553 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250179 -3.4250179 -3.4185344 -3.4185249 -3.4185249 :EIG00006: -3.4170967 -2.4781819 -2.0548097 -2.0548097 -2.0546896 :EIG00011: -2.0546896 -2.0546322 -2.0537666 -2.0533514 -2.0533140 :EIG00016: -2.0525068 -2.0522471 -1.0824838 -1.0824838 -1.0812701 :EIG00021: -0.3962060 -0.2535430 0.0991057 0.2383668 0.2510599 :EIG00026: 0.2510599 0.3008166 0.3413413 0.3413413 0.4099123 :EIG00031: 0.4168472 0.4629771 0.4818717 0.4818717 0.5104614 :EIG00036: 0.6163839 0.6658351 0.6658351 0.7163281 0.7707636 :EIG00041: 0.8424972 0.8548049 0.8591431 0.8877932 0.8877932 :EIG00046: 0.9090957 1.1133515 1.1964817 1.1964817 1.2130438 :EIG00051: 1.2539277 1.2539277 1.4579266 1.4732231 1.4738845 :EIG00056: 1.4738845 1.4876921 1.5587422 1.6444450 1.6869805 :EIG00061: 1.8240529 1.8338642 1.8985655 1.8985655 1.9211268 :EIG00066: 1.9211268 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251060 0.282449 2.00000000 :BAN00027: 27 0.263152 0.309444 2.00000000 :BAN00028: 28 0.294336 0.341351 2.00000000 :BAN00029: 29 0.314216 0.374355 2.00000000 :BAN00030: 30 0.349276 0.414456 2.00000000 :BAN00031: 31 0.353631 0.463101 2.00000000 :BAN00032: 32 0.396342 0.470945 2.00000000 :BAN00033: 33 0.403084 0.485206 1.96451190 :BAN00034: 34 0.427808 0.515702 1.74929878 :BAN00035: 35 0.441903 0.567886 0.27605141 :BAN00036: 36 0.465492 0.631906 0.01013791 :BAN00037: 37 0.529235 0.673395 0.00000000 :BAN00038: 38 0.534160 0.737315 0.00000000 :BAN00039: 39 0.675753 0.800636 0.00000000 :BAN00040: 40 0.728066 0.839328 0.00000000 :BAN00041: 41 0.789242 0.889476 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2197 0.0310 2.1343 4.3332 0.0000 1.2446 1.2967 1.1668 2.5117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1414 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.056713 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692034 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617666 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774161 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717804276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318111642 Ry :2S 001: 2S -59.244385930 Ry :2PP001: 2P* -50.946387857 Ry :2P 001: 2P -50.028983179 Ry :3S 001: 3S -5.913751806 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.988 0.000 0.000 262.988 :1S 002: 1S -860.156898086 Ry :2S 002: 2S -108.289601299 Ry :2PP002: 2P* -96.646109089 Ry :2P 002: 2P -93.958830911 Ry :3S 002: 3S -13.047684277 Ry :3PP002: 3P* -9.136693782 Ry :3P 002: 3P -8.767681512 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255842181 Ry :2S 003: 2S -29.454314754 Ry :2PP003: 2P* -23.783555472 Ry :2P 003: 2P -23.512486165 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011131 0.000000 14883.069972 14889.081103 :RTO002: 2 39.351907 0.000000 34991.528914 35030.880821 :RTO003: 3 61.082811 0.000000 6037.130131 6098.212943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6910019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294184 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797794 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004453 :DIS : CHARGE DISTANCE ( 0.0017051 for atom 1 spin 1) 0.0010604 :BIG check (qbig,qrms,qtot) 0.568D-03 0.840D-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 10.01689 DISTAN 0.0002250 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005299 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 1.0199 Expected 0.0250 Next 0.0220 All 1.0245 :INFO : Bounds 0.492D-01 0.200D+00 0.454D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.226 RED 1.020 PRED 0.025 NEXT 0.022 :INFO : DMIXM and Projections 0.492D-01 0.220D-01 :DIRP : |BROYD|= 0.401D-04 |PRATT|= 0.228D-03 ANGLE= 90.0 DEGREES :DIRB : |BROYD|= 0.574D-04 |PRATT|= 0.121D-02 ANGLE= 89.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.983 0.000 0.000 -84.983 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.983 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97282 *10**21 V / m**2 V20 TOT/SRF= 1.70851 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98641 0.00000 0.00000 -0.98641 0.00000 0.00000 0.00000 -0.98641 0.00000 0.00000 -0.98641 0.00000 0.00000 0.00000 1.97282 0.00000 0.00000 1.97282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63332 *10**21 V / m**2 V20 TOT/SRF= 2.28052 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31666 0.00000 0.00000 -1.31666 0.00000 0.00000 0.00000 -1.31666 0.00000 0.00000 -1.31666 0.00000 0.00000 0.00000 2.63332 0.00000 0.00000 2.63332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82403 *10**21 V / m**2 V20 TOT/SRF= -0.71363 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41201 0.00000 0.00000 0.41201 0.00000 0.00000 0.00000 0.41201 0.00000 0.00000 0.41201 0.00000 0.00000 0.00000 -0.82403 0.00000 0.00000 -0.82403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.050 0.000 0.000 -348.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938645E-02 :DEN : DENSITY INTEGRALS = -6541.720817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99553 -0.76650 v5,v5c,v5x -1.76202 -0.99553 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250178 -3.4250178 -3.4185347 -3.4185249 -3.4185249 :EIG00006: -3.4170971 -2.4781823 -2.0548090 -2.0548090 -2.0546889 :EIG00011: -2.0546889 -2.0546315 -2.0537659 -2.0533507 -2.0533133 :EIG00016: -2.0525061 -2.0522464 -1.0824842 -1.0824842 -1.0812706 :EIG00021: -0.3962061 -0.2535431 0.0991057 0.2383668 0.2510598 :EIG00026: 0.2510598 0.3008167 0.3413412 0.3413412 0.4099122 :EIG00031: 0.4168470 0.4629772 0.4818715 0.4818715 0.5104616 :EIG00036: 0.6163833 0.6658351 0.6658351 0.7163277 0.7707637 :EIG00041: 0.8424968 0.8548048 0.8591426 0.8877927 0.8877927 :EIG00046: 0.9090955 1.1133512 1.1964817 1.1964817 1.2130438 :EIG00051: 1.2539275 1.2539275 1.4579260 1.4732230 1.4738844 :EIG00056: 1.4738844 1.4876919 1.5587420 1.6444448 1.6869797 :EIG00061: 1.8240526 1.8338638 1.8985652 1.8985652 1.9211265 :EIG00066: 1.9211265 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251060 0.282449 2.00000000 :BAN00027: 27 0.263152 0.309444 2.00000000 :BAN00028: 28 0.294336 0.341351 2.00000000 :BAN00029: 29 0.314216 0.374355 2.00000000 :BAN00030: 30 0.349276 0.414455 2.00000000 :BAN00031: 31 0.353631 0.463101 2.00000000 :BAN00032: 32 0.396342 0.470945 2.00000000 :BAN00033: 33 0.403084 0.485206 1.96451219 :BAN00034: 34 0.427807 0.515702 1.74929891 :BAN00035: 35 0.441902 0.567886 0.27605159 :BAN00036: 36 0.465492 0.631906 0.01013730 :BAN00037: 37 0.529235 0.673395 0.00000000 :BAN00038: 38 0.534160 0.737315 0.00000000 :BAN00039: 39 0.675753 0.800636 0.00000000 :BAN00040: 40 0.728065 0.839328 0.00000000 :BAN00041: 41 0.789241 0.889476 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2197 0.0310 2.1343 4.3332 0.0000 1.2446 1.2967 1.1668 2.5117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1414 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.056570 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617686 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.774124 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717796747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318113192 Ry :2S 001: 2S -59.244386942 Ry :2PP001: 2P* -50.946388957 Ry :2P 001: 2P -50.028984271 Ry :3S 001: 3S -5.913751895 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.041 0.000 0.000 263.041 :1S 002: 1S -860.156896518 Ry :2S 002: 2S -108.289599976 Ry :2PP002: 2P* -96.646107722 Ry :2P 002: 2P -93.958829549 Ry :3S 002: 3S -13.047683514 Ry :3PP002: 3P* -9.136693023 Ry :3P 002: 3P -8.767680764 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255839155 Ry :2S 003: 2S -29.454313610 Ry :2PP003: 2P* -23.783554120 Ry :2P 003: 2P -23.512484827 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011131 0.000000 14883.070031 14889.081161 :RTO002: 2 39.351898 0.000000 34991.528878 35030.880776 :RTO003: 3 61.082810 0.000000 6037.130113 6098.212923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6910012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004475 :DIS : CHARGE DISTANCE ( 0.0017061 for atom 1 spin 1) 0.0010604 :BIG check (qbig,qrms,qtot) 0.569D-03 0.840D-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 10.01689 DISTAN 0.0002250 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005299 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 1.0000 Expected 0.0220 Next 0.0116 All 1.0001 :INFO : Bounds 0.492D-01 0.200D+00 0.864D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 1.000 PRED 0.022 NEXT 0.012 :INFO : DMIXM and Projections 0.492D-01 0.116D-01 :DIRP : |BROYD|= 0.225D-03 |PRATT|= 0.227D-03 ANGLE= 89.1 DEGREES :DIRB : |BROYD|= 0.342D-03 |PRATT|= 0.121D-02 ANGLE= 84.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.009 0.000 0.000 -85.009 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.009 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97310 *10**21 V / m**2 V20 TOT/SRF= 1.70875 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98655 0.00000 0.00000 -0.98655 0.00000 0.00000 0.00000 -0.98655 0.00000 0.00000 -0.98655 0.00000 0.00000 0.00000 1.97310 0.00000 0.00000 1.97310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63239 *10**21 V / m**2 V20 TOT/SRF= 2.27972 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31620 0.00000 0.00000 -1.31620 0.00000 0.00000 0.00000 -1.31620 0.00000 0.00000 -1.31620 0.00000 0.00000 0.00000 2.63239 0.00000 0.00000 2.63239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82231 *10**21 V / m**2 V20 TOT/SRF= -0.71214 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41116 0.00000 0.00000 0.41116 0.00000 0.00000 0.00000 0.41116 0.00000 0.00000 0.41116 0.00000 0.00000 0.00000 -0.82231 0.00000 0.00000 -0.82231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.528 0.000 0.000 -348.528 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327742E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937595E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937595E-02 :DEN : DENSITY INTEGRALS = -6541.721459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74707 -0.08486 -0.66221 v5,v5c,v5x -0.74707 -0.08486 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99552 -0.76650 v5,v5c,v5x -1.76202 -0.99552 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250190 -3.4250190 -3.4185352 -3.4185261 -3.4185261 :EIG00006: -3.4170975 -2.4781816 -2.0548010 -2.0548010 -2.0546809 :EIG00011: -2.0546809 -2.0546235 -2.0537580 -2.0533426 -2.0533052 :EIG00016: -2.0524980 -2.0522383 -1.0824837 -1.0824837 -1.0812703 :EIG00021: -0.3962069 -0.2535436 0.0991054 0.2383651 0.2510590 :EIG00026: 0.2510590 0.3008146 0.3413402 0.3413402 0.4099123 :EIG00031: 0.4168466 0.4629758 0.4818704 0.4818704 0.5104602 :EIG00036: 0.6163815 0.6658361 0.6658361 0.7163260 0.7707639 :EIG00041: 0.8424975 0.8548036 0.8591414 0.8877919 0.8877919 :EIG00046: 0.9090947 1.1133512 1.1964814 1.1964814 1.2130443 :EIG00051: 1.2539265 1.2539265 1.4579230 1.4732225 1.4738842 :EIG00056: 1.4738842 1.4876906 1.5587409 1.6444438 1.6869772 :EIG00061: 1.8240515 1.8338623 1.8985636 1.8985636 1.9211257 :EIG00066: 1.9211257 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251059 0.282449 2.00000000 :BAN00027: 27 0.263150 0.309442 2.00000000 :BAN00028: 28 0.294335 0.341349 2.00000000 :BAN00029: 29 0.314215 0.374354 2.00000000 :BAN00030: 30 0.349274 0.414455 2.00000000 :BAN00031: 31 0.353629 0.463100 2.00000000 :BAN00032: 32 0.396342 0.470944 2.00000000 :BAN00033: 33 0.403083 0.485205 1.96451579 :BAN00034: 34 0.427807 0.515703 1.74929626 :BAN00035: 35 0.441902 0.567886 0.27605324 :BAN00036: 36 0.465493 0.631904 0.01013471 :BAN00037: 37 0.529235 0.673396 0.00000000 :BAN00038: 38 0.534159 0.737314 0.00000000 :BAN00039: 39 0.675753 0.800635 0.00000000 :BAN00040: 40 0.728063 0.839326 0.00000000 :BAN00041: 41 0.789240 0.889476 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2197 0.0310 2.1343 4.3332 0.0000 1.2446 1.2967 1.1668 2.5117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1414 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.056789 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692027 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617807 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.773918 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717668784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318120878 Ry :2S 001: 2S -59.244392391 Ry :2PP001: 2P* -50.946394799 Ry :2P 001: 2P -50.028990077 Ry :3S 001: 3S -5.913752903 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.351 0.000 0.000 263.351 :1S 002: 1S -860.156876842 Ry :2S 002: 2S -108.289583275 Ry :2PP002: 2P* -96.646090451 Ry :2P 002: 2P -93.958812354 Ry :3S 002: 3S -13.047674899 Ry :3PP002: 3P* -9.136684484 Ry :3P 002: 3P -8.767672378 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255815496 Ry :2S 003: 2S -29.454301544 Ry :2PP003: 2P* -23.783540763 Ry :2P 003: 2P -23.512471550 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011140 0.000000 14883.070317 14889.081456 :RTO002: 2 39.351825 0.000000 34991.528533 35030.880358 :RTO003: 3 61.082766 0.000000 6037.129989 6098.212755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790722 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6909945 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004567 :DIS : CHARGE DISTANCE ( 0.0017081 for atom 1 spin 1) 0.0010587 :BIG check (qbig,qrms,qtot) 0.569D-03 0.840D-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 10.01686 DISTAN 0.0002247 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005288 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.9984 Expected 0.0116 Next 0.0115 All 0.9979 :INFO : Bounds 0.493D-01 0.200D+00 0.868D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.191 RED 0.998 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.493D-01 0.115D-01 :DIRP : |BROYD|= 0.109D-04 |PRATT|= 0.226D-03 ANGLE= 127.4 DEGREES :DIRB : |BROYD|= 0.280D-04 |PRATT|= 0.121D-02 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902548 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.177 0.000 0.000 -85.177 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.177 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97298 *10**21 V / m**2 V20 TOT/SRF= 1.70865 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98649 0.00000 0.00000 -0.98649 0.00000 0.00000 0.00000 -0.98649 0.00000 0.00000 -0.98649 0.00000 0.00000 0.00000 1.97298 0.00000 0.00000 1.97298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63235 *10**21 V / m**2 V20 TOT/SRF= 2.27968 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31618 0.00000 0.00000 -1.31618 0.00000 0.00000 0.00000 -1.31618 0.00000 0.00000 -1.31618 0.00000 0.00000 0.00000 2.63235 0.00000 0.00000 2.63235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82225 *10**21 V / m**2 V20 TOT/SRF= -0.71209 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 0.41113 0.00000 0.00000 0.41113 0.00000 0.00000 0.00000 -0.82225 0.00000 0.00000 -0.82225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.543 0.000 0.000 -348.543 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937545E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937545E-02 :DEN : DENSITY INTEGRALS = -6541.721437 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74707 -0.08486 -0.66221 v5,v5c,v5x -0.74707 -0.08486 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99552 -0.76650 v5,v5c,v5x -1.76202 -0.99552 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250189 -3.4250189 -3.4185345 -3.4185259 -3.4185259 :EIG00006: -3.4170969 -2.4781809 -2.0548020 -2.0548020 -2.0546819 :EIG00011: -2.0546819 -2.0546245 -2.0537589 -2.0533436 -2.0533062 :EIG00016: -2.0524990 -2.0522393 -1.0824830 -1.0824830 -1.0812696 :EIG00021: -0.3962073 -0.2535440 0.0991052 0.2383649 0.2510590 :EIG00026: 0.2510590 0.3008146 0.3413401 0.3413401 0.4099127 :EIG00031: 0.4168470 0.4629758 0.4818705 0.4818705 0.5104603 :EIG00036: 0.6163818 0.6658362 0.6658362 0.7163259 0.7707636 :EIG00041: 0.8424980 0.8548036 0.8591418 0.8877923 0.8877923 :EIG00046: 0.9090948 1.1133515 1.1964813 1.1964813 1.2130442 :EIG00051: 1.2539264 1.2539264 1.4579228 1.4732224 1.4738842 :EIG00056: 1.4738842 1.4876905 1.5587408 1.6444439 1.6869775 :EIG00061: 1.8240516 1.8338624 1.8985636 1.8985636 1.9211258 :EIG00066: 1.9211258 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251059 0.282449 2.00000000 :BAN00027: 27 0.263150 0.309442 2.00000000 :BAN00028: 28 0.294335 0.341349 2.00000000 :BAN00029: 29 0.314215 0.374354 2.00000000 :BAN00030: 30 0.349274 0.414455 2.00000000 :BAN00031: 31 0.353629 0.463100 2.00000000 :BAN00032: 32 0.396342 0.470944 2.00000000 :BAN00033: 33 0.403083 0.485205 1.96451564 :BAN00034: 34 0.427807 0.515703 1.74929557 :BAN00035: 35 0.441902 0.567886 0.27605301 :BAN00036: 36 0.465493 0.631904 0.01013577 :BAN00037: 37 0.529235 0.673396 0.00000000 :BAN00038: 38 0.534159 0.737314 0.00000000 :BAN00039: 39 0.675752 0.800635 0.00000000 :BAN00040: 40 0.728063 0.839327 0.00000000 :BAN00041: 41 0.789241 0.889476 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2197 0.0310 2.1343 4.3332 0.0000 1.2446 1.2967 1.1668 2.5117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1414 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.056931 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692029 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617784 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.773911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717679523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318119767 Ry :2S 001: 2S -59.244391577 Ry :2PP001: 2P* -50.946393944 Ry :2P 001: 2P -50.028989226 Ry :3S 001: 3S -5.913752548 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.361 0.000 0.000 263.361 :1S 002: 1S -860.156878374 Ry :2S 002: 2S -108.289584654 Ry :2PP002: 2P* -96.646091857 Ry :2P 002: 2P -93.958813757 Ry :3S 002: 3S -13.047675906 Ry :3PP002: 3P* -9.136685486 Ry :3P 002: 3P -8.767673372 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255813721 Ry :2S 003: 2S -29.454300167 Ry :2PP003: 2P* -23.783539339 Ry :2P 003: 2P -23.512470129 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011140 0.000000 14883.070310 14889.081450 :RTO002: 2 39.351840 0.000000 34991.528542 35030.880382 :RTO003: 3 61.082758 0.000000 6037.129984 6098.212742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6909963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902548 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007123 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004562 :DIS : CHARGE DISTANCE ( 0.0017109 for atom 1 spin 1) 0.0010605 :BIG check (qbig,qrms,qtot) 0.570D-03 0.841D-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 10.01685 DISTAN 0.0002251 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005297 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 1.0017 Expected 0.0115 Next 0.0116 All 1.0017 :INFO : Bounds 0.492D-01 0.200D+00 0.859D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.176 RED 1.002 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.492D-01 0.116D-01 :DIRP : |BROYD|= 0.862D-05 |PRATT|= 0.225D-03 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.228D-04 |PRATT|= 0.121D-02 ANGLE= 47.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902551 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.182 0.000 0.000 -85.182 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.182 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.182000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97307 *10**21 V / m**2 V20 TOT/SRF= 1.70873 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98653 0.00000 0.00000 -0.98653 0.00000 0.00000 0.00000 -0.98653 0.00000 0.00000 -0.98653 0.00000 0.00000 0.00000 1.97307 0.00000 0.00000 1.97307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63240 *10**21 V / m**2 V20 TOT/SRF= 2.27972 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31620 0.00000 0.00000 -1.31620 0.00000 0.00000 0.00000 -1.31620 0.00000 0.00000 -1.31620 0.00000 0.00000 0.00000 2.63240 0.00000 0.00000 2.63240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82230 *10**21 V / m**2 V20 TOT/SRF= -0.71213 -0.04051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41115 0.00000 0.00000 0.41115 0.00000 0.00000 0.00000 0.41115 0.00000 0.00000 0.41115 0.00000 0.00000 0.00000 -0.82230 0.00000 0.00000 -0.82230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.541 0.000 0.000 -348.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937585E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937585E-02 :DEN : DENSITY INTEGRALS = -6541.721451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74707 -0.08486 -0.66221 v5,v5c,v5x -0.74707 -0.08486 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99552 -0.76650 v5,v5c,v5x -1.76202 -0.99552 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250190 -3.4250190 -3.4185350 -3.4185261 -3.4185261 :EIG00006: -3.4170974 -2.4781812 -2.0548014 -2.0548014 -2.0546813 :EIG00011: -2.0546813 -2.0546239 -2.0537583 -2.0533430 -2.0533056 :EIG00016: -2.0524984 -2.0522387 -1.0824833 -1.0824833 -1.0812699 :EIG00021: -0.3962071 -0.2535438 0.0991054 0.2383650 0.2510589 :EIG00026: 0.2510589 0.3008146 0.3413401 0.3413401 0.4099124 :EIG00031: 0.4168467 0.4629757 0.4818704 0.4818704 0.5104602 :EIG00036: 0.6163817 0.6658361 0.6658361 0.7163260 0.7707638 :EIG00041: 0.8424978 0.8548036 0.8591417 0.8877921 0.8877921 :EIG00046: 0.9090947 1.1133514 1.1964814 1.1964814 1.2130443 :EIG00051: 1.2539265 1.2539265 1.4579229 1.4732225 1.4738842 :EIG00056: 1.4738842 1.4876905 1.5587408 1.6444439 1.6869774 :EIG00061: 1.8240515 1.8338624 1.8985636 1.8985636 1.9211258 :EIG00066: 1.9211258 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251059 0.282449 2.00000000 :BAN00027: 27 0.263150 0.309442 2.00000000 :BAN00028: 28 0.294335 0.341349 2.00000000 :BAN00029: 29 0.314215 0.374354 2.00000000 :BAN00030: 30 0.349274 0.414455 2.00000000 :BAN00031: 31 0.353629 0.463100 2.00000000 :BAN00032: 32 0.396342 0.470944 2.00000000 :BAN00033: 33 0.403083 0.485205 1.96451581 :BAN00034: 34 0.427807 0.515703 1.74929604 :BAN00035: 35 0.441902 0.567886 0.27605313 :BAN00036: 36 0.465493 0.631904 0.01013502 :BAN00037: 37 0.529235 0.673396 0.00000000 :BAN00038: 38 0.534159 0.737314 0.00000000 :BAN00039: 39 0.675752 0.800635 0.00000000 :BAN00040: 40 0.728063 0.839327 0.00000000 :BAN00041: 41 0.789241 0.889476 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2197 0.0310 2.1343 4.3332 0.0000 1.2446 1.2967 1.1668 2.5117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1414 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.056839 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692027 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617803 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.773916 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717672867 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318120596 Ry :2S 001: 2S -59.244392162 Ry :2PP001: 2P* -50.946394561 Ry :2P 001: 2P -50.028989840 Ry :3S 001: 3S -5.913752808 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.359 0.000 0.000 263.359 :1S 002: 1S -860.156877449 Ry :2S 002: 2S -108.289583817 Ry :2PP002: 2P* -96.646091005 Ry :2P 002: 2P -93.958812907 Ry :3S 002: 3S -13.047675289 Ry :3PP002: 3P* -9.136684872 Ry :3P 002: 3P -8.767672762 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255814541 Ry :2S 003: 2S -29.454300781 Ry :2PP003: 2P* -23.783539977 Ry :2P 003: 2P -23.512470765 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011140 0.000000 14883.070315 14889.081455 :RTO002: 2 39.351831 0.000000 34991.528538 35030.880369 :RTO003: 3 61.082762 0.000000 6037.129986 6098.212748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790723 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6909951 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902551 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007110 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004563 :DIS : CHARGE DISTANCE ( 0.0017089 for atom 1 spin 1) 0.0010592 :BIG check (qbig,qrms,qtot) 0.570D-03 0.840D-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 10.01686 DISTAN 0.0002248 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005290 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.9986 Expected 0.0116 Next 0.0073 All 0.9987 :INFO : Bounds 0.493D-01 0.200D+00 0.137D+02 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.161 RED 0.999 PRED 0.012 NEXT 0.007 :INFO : DMIXM and Projections 0.493D-01 0.730D-02 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.224D-03 ANGLE= 132.8 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.121D-02 ANGLE= 127.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.182 0.000 0.000 -85.182 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.182 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.182000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97164 *10**21 V / m**2 V20 TOT/SRF= 1.70749 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98582 0.00000 0.00000 -0.98582 0.00000 0.00000 0.00000 -0.98582 0.00000 0.00000 -0.98582 0.00000 0.00000 0.00000 1.97164 0.00000 0.00000 1.97164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63141 *10**21 V / m**2 V20 TOT/SRF= 2.27887 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31571 0.00000 0.00000 -1.31571 0.00000 0.00000 0.00000 -1.31571 0.00000 0.00000 -1.31571 0.00000 0.00000 0.00000 2.63141 0.00000 0.00000 2.63141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82171 *10**21 V / m**2 V20 TOT/SRF= -0.71162 -0.04050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41086 0.00000 0.00000 0.41086 0.00000 0.00000 0.00000 0.41086 0.00000 0.00000 0.41086 0.00000 0.00000 0.00000 -0.82171 0.00000 0.00000 -0.82171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.245 0.000 0.000 -348.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327377E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327377E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937121E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937121E-02 :DEN : DENSITY INTEGRALS = -6541.721471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74708 -0.08486 -0.66222 v5,v5c,v5x -0.74708 -0.08486 -0.66222 :VZERY:v0,v0c,v0x -1.76202 -0.99552 -0.76650 v5,v5c,v5x -1.76202 -0.99552 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250168 -3.4250168 -3.4185305 -3.4185239 -3.4185239 :EIG00006: -3.4170929 -2.4781861 -2.0548028 -2.0548028 -2.0546827 :EIG00011: -2.0546827 -2.0546252 -2.0537597 -2.0533444 -2.0533071 :EIG00016: -2.0524999 -2.0522401 -1.0824876 -1.0824876 -1.0812751 :EIG00021: -0.3962076 -0.2535442 0.0991039 0.2383656 0.2510604 :EIG00026: 0.2510604 0.3008163 0.3413411 0.3413411 0.4099146 :EIG00031: 0.4168502 0.4629774 0.4818720 0.4818720 0.5104622 :EIG00036: 0.6163790 0.6658358 0.6658358 0.7163249 0.7707624 :EIG00041: 0.8424943 0.8548036 0.8591377 0.8877891 0.8877891 :EIG00046: 0.9090961 1.1133506 1.1964803 1.1964803 1.2130423 :EIG00051: 1.2539258 1.2539258 1.4579220 1.4732217 1.4738832 :EIG00056: 1.4738832 1.4876896 1.5587405 1.6444436 1.6869740 :EIG00061: 1.8240512 1.8338612 1.8985623 1.8985623 1.9211248 :EIG00066: 1.9211248 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251060 0.282449 2.00000000 :BAN00027: 27 0.263150 0.309444 2.00000000 :BAN00028: 28 0.294335 0.341351 2.00000000 :BAN00029: 29 0.314216 0.374356 2.00000000 :BAN00030: 30 0.349276 0.414458 2.00000000 :BAN00031: 31 0.353631 0.463102 2.00000000 :BAN00032: 32 0.396343 0.470943 2.00000000 :BAN00033: 33 0.403086 0.485206 1.96451182 :BAN00034: 34 0.427809 0.515704 1.74929200 :BAN00035: 35 0.441904 0.567887 0.27605370 :BAN00036: 36 0.465492 0.631902 0.01014248 :BAN00037: 37 0.529237 0.673395 0.00000000 :BAN00038: 38 0.534161 0.737313 0.00000000 :BAN00039: 39 0.675751 0.800634 0.00000000 :BAN00040: 40 0.728060 0.839325 0.00000000 :BAN00041: 41 0.789239 0.889473 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2197 0.0310 2.1343 4.3332 0.0000 1.2446 1.2967 1.1668 2.5117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1413 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.057566 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617544 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280405 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.773885 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717676356 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318110783 Ry :2S 001: 2S -59.244385990 Ry :2PP001: 2P* -50.946387926 Ry :2P 001: 2P -50.028983246 Ry :3S 001: 3S -5.913749820 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.192 0.000 0.000 263.192 :1S 002: 1S -860.156878296 Ry :2S 002: 2S -108.289584834 Ry :2PP002: 2P* -96.646091991 Ry :2P 002: 2P -93.958813897 Ry :3S 002: 3S -13.047676700 Ry :3PP002: 3P* -9.136686283 Ry :3P 002: 3P -8.767674178 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255823811 Ry :2S 003: 2S -29.454308543 Ry :2PP003: 2P* -23.783547917 Ry :2P 003: 2P -23.512478694 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011128 0.000000 14883.070235 14889.081363 :RTO002: 2 39.351871 0.000000 34991.528455 35030.880326 :RTO003: 3 61.082817 0.000000 6037.130022 6098.212839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0791046 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1272829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6910035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004637 :DIS : CHARGE DISTANCE ( 0.0017318 for atom 1 spin 1) 0.0010725 :BIG check (qbig,qrms,qtot) 0.577D-03 0.851D-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 10.01680 DISTAN 0.0002293 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005373 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 1.0180 Expected 0.0073 Next 0.0072 All 1.0158 :INFO : Bounds 0.485D-01 0.200D+00 0.140D+02 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.146 RED 1.018 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.485D-01 0.717D-02 :DIRP : |BROYD|= 0.576D-05 |PRATT|= 0.225D-03 ANGLE= 157.0 DEGREES :DIRB : |BROYD|= 0.215D-04 |PRATT|= 0.121D-02 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0808453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902561 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.053 0.000 0.000 -85.053 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.053 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.97160 *10**21 V / m**2 V20 TOT/SRF= 1.70746 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98580 0.00000 0.00000 -0.98580 0.00000 0.00000 0.00000 -0.98580 0.00000 0.00000 -0.98580 0.00000 0.00000 0.00000 1.97160 0.00000 0.00000 1.97160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.63141 *10**21 V / m**2 V20 TOT/SRF= 2.27886 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31570 0.00000 0.00000 -1.31570 0.00000 0.00000 0.00000 -1.31570 0.00000 0.00000 -1.31570 0.00000 0.00000 0.00000 2.63141 0.00000 0.00000 2.63141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82171 *10**21 V / m**2 V20 TOT/SRF= -0.71162 -0.04050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41086 0.00000 0.00000 0.41086 0.00000 0.00000 0.00000 0.41086 0.00000 0.00000 0.41086 0.00000 0.00000 0.00000 -0.82171 0.00000 0.00000 -0.82171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.248 0.000 0.000 -348.248 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327363E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937126E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937126E-02 :DEN : DENSITY INTEGRALS = -6541.721462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74708 -0.08486 -0.66222 v5,v5c,v5x -0.74708 -0.08486 -0.66222 :VZERY:v0,v0c,v0x -1.76202 -0.99552 -0.76650 v5,v5c,v5x -1.76202 -0.99552 -0.76650 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250166 -3.4250166 -3.4185303 -3.4185237 -3.4185237 :EIG00006: -3.4170927 -2.4781860 -2.0548031 -2.0548031 -2.0546830 :EIG00011: -2.0546830 -2.0546256 -2.0537600 -2.0533448 -2.0533074 :EIG00016: -2.0525002 -2.0522405 -1.0824876 -1.0824876 -1.0812750 :EIG00021: -0.3962077 -0.2535443 0.0991039 0.2383656 0.2510605 :EIG00026: 0.2510605 0.3008165 0.3413411 0.3413411 0.4099147 :EIG00031: 0.4168504 0.4629776 0.4818721 0.4818721 0.5104625 :EIG00036: 0.6163790 0.6658358 0.6658358 0.7163248 0.7707624 :EIG00041: 0.8424943 0.8548037 0.8591377 0.8877891 0.8877891 :EIG00046: 0.9090962 1.1133506 1.1964803 1.1964803 1.2130423 :EIG00051: 1.2539258 1.2539258 1.4579219 1.4732217 1.4738832 :EIG00056: 1.4738832 1.4876896 1.5587405 1.6444437 1.6869740 :EIG00061: 1.8240512 1.8338612 1.8985623 1.8985623 1.9211248 :EIG00066: 1.9211248 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251060 0.282449 2.00000000 :BAN00027: 27 0.263150 0.309444 2.00000000 :BAN00028: 28 0.294335 0.341351 2.00000000 :BAN00029: 29 0.314216 0.374356 2.00000000 :BAN00030: 30 0.349276 0.414459 2.00000000 :BAN00031: 31 0.353631 0.463102 2.00000000 :BAN00032: 32 0.396343 0.470943 2.00000000 :BAN00033: 33 0.403086 0.485206 1.96451169 :BAN00034: 34 0.427809 0.515704 1.74929188 :BAN00035: 35 0.441904 0.567887 0.27605362 :BAN00036: 36 0.465492 0.631902 0.01014281 :BAN00037: 37 0.529237 0.673395 0.00000000 :BAN00038: 38 0.534161 0.737313 0.00000000 :BAN00039: 39 0.675751 0.800634 0.00000000 :BAN00040: 40 0.728061 0.839325 0.00000000 :BAN00041: 41 0.789239 0.889473 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97405 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56709 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2197 0.0310 2.1343 4.3332 0.0000 1.2446 1.2967 1.1668 2.5117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3784 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2524 6.1413 0.3937 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.057572 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.692036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513210.0175 0.0105 0.4928 1.0204 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1683 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5010 0.2531 0.0646 0.3725 0.0102 0.3960 :VZZ002: EFG INSIDE SPHERE 2 = 2.617550 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280404 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0431 0.1353 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2862 0.3346 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.773888 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999983 :SUM : SUM OF EIGENVALUES = -86.717685580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318110576 Ry :2S 001: 2S -59.244385793 Ry :2PP001: 2P* -50.946387728 Ry :2P 001: 2P -50.028983048 Ry :3S 001: 3S -5.913749616 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.194 0.000 0.000 263.194 :1S 002: 1S -860.156878775 Ry :2S 002: 2S -108.289585263 Ry :2PP002: 2P* -96.646092428 Ry :2P 002: 2P -93.958814333 Ry :3S 002: 3S -13.047677021 Ry :3PP002: 3P* -9.136686602 Ry :3P 002: 3P -8.767674495 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255823547 Ry :2S 003: 2S -29.454308350 Ry :2PP003: 2P* -23.783547716 Ry :2P 003: 2P -23.512478494 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011126 0.000000 14883.070233 14889.081360 :RTO002: 2 39.351874 0.000000 34991.528459 35030.880334 :RTO003: 3 61.082816 0.000000 6037.130021 6098.212837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0791034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1272755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6910039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99607 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0808453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902561 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004635 :DIS : CHARGE DISTANCE ( 0.0017377 for atom 1 spin 1) 0.0010750 :BIG check (qbig,qrms,qtot) 0.579D-03 0.854D-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 10.01680 DISTAN 0.0002298 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005384 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 1.0020 Expected 0.0072 Next 0.3288 All 1.0022 :INFO : Bounds 0.484D-01 0.200D+00 0.304D+00 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 4.689 RED 1.002 PRED 0.007 NEXT 0.329 :INFO : DMIXM and Projections 0.484D-01 0.329D+00 :DIRP : |BROYD|= 0.543D-02 |PRATT|= 0.254D-03 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.156D-01 |PRATT|= 0.122D-02 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.054 0.000 0.000 -85.054 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.054 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 2.01359 *10**21 V / m**2 V20 TOT/SRF= 1.74382 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00679 0.00000 0.00000 -1.00679 0.00000 0.00000 0.00000 -1.00679 0.00000 0.00000 -1.00679 0.00000 0.00000 0.00000 2.01359 0.00000 0.00000 2.01359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19993E+00 :EFG002: EFG = 2.66298 *10**21 V / m**2 V20 TOT/SRF= 2.30621 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33149 0.00000 0.00000 -1.33149 0.00000 0.00000 0.00000 -1.33149 0.00000 0.00000 -1.33149 0.00000 0.00000 0.00000 2.66298 0.00000 0.00000 2.66298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.84153 *10**21 V / m**2 V20 TOT/SRF= -0.72879 -0.04073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.42077 0.00000 0.00000 0.42077 0.00000 0.00000 0.00000 0.42077 0.00000 0.00000 0.42077 0.00000 0.00000 0.00000 -0.84153 0.00000 0.00000 -0.84153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 355.660 0.000 0.000 -355.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4173924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5952168E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5952168E-02 :DEN : DENSITY INTEGRALS = -6541.727513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74699 -0.08486 -0.66214 v5,v5c,v5x -0.74699 -0.08486 -0.66214 :VZERY:v0,v0c,v0x -1.76205 -0.99557 -0.76648 v5,v5c,v5x -1.76205 -0.99557 -0.76648 :VZERX:v0,v0c,v0x -0.73568 0.00000 -0.73568 v5,v5c,v5x -0.73568 0.00000 -0.73568 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251353 -3.4251353 -3.4187117 -3.4186429 -3.4186429 :EIG00006: -3.4172743 -2.4780587 -2.0546227 -2.0546227 -2.0545026 :EIG00011: -2.0545026 -2.0544466 -2.0535812 -2.0531609 -2.0531234 :EIG00016: -2.0523163 -2.0520566 -1.0823761 -1.0823761 -1.0811357 :EIG00021: -0.3961644 -0.2534946 0.0991475 0.2383327 0.2510059 :EIG00026: 0.2510059 0.3007187 0.3413123 0.3413123 0.4098164 :EIG00031: 0.4167052 0.4628840 0.4818027 0.4818027 0.5103408 :EIG00036: 0.6164553 0.6658444 0.6658444 0.7163727 0.7708170 :EIG00041: 0.8425872 0.8547991 0.8592509 0.8878692 0.8878692 :EIG00046: 0.9090402 1.1133686 1.1965178 1.1965178 1.2131017 :EIG00051: 1.2539522 1.2539522 1.4579664 1.4732591 1.4739075 :EIG00056: 1.4739075 1.4877178 1.5587475 1.6444390 1.6870676 :EIG00061: 1.8240678 1.8338956 1.8986001 1.8986001 1.9211514 :EIG00066: 1.9211514 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251006 0.282467 2.00000000 :BAN00027: 27 0.263129 0.309347 2.00000000 :BAN00028: 28 0.294325 0.341312 2.00000000 :BAN00029: 29 0.314166 0.374251 2.00000000 :BAN00030: 30 0.349194 0.414319 2.00000000 :BAN00031: 31 0.353550 0.463008 2.00000000 :BAN00032: 32 0.396282 0.470975 2.00000000 :BAN00033: 33 0.402966 0.485133 1.96467466 :BAN00034: 34 0.427726 0.515671 1.74943697 :BAN00035: 35 0.441787 0.567851 0.27606100 :BAN00036: 36 0.465519 0.631961 0.00982736 :BAN00037: 37 0.529122 0.673403 0.00000000 :BAN00038: 38 0.534047 0.737344 0.00000000 :BAN00039: 39 0.675800 0.800667 0.00000000 :BAN00040: 40 0.728127 0.839368 0.00000000 :BAN00041: 41 0.789289 0.889554 0.00000000 Energy to separate low and high energystates: 0.04915 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97399 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129474 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2209 0.0310 2.1343 4.3332 0.0000 1.2450 1.2968 1.1668 2.5123 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2182 0.3981 0.2523 6.1426 0.3936 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.037671 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4408 9.9529 -2.0536 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2784 1.5006 0.2531 0.0646 0.3724 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.627314 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280042 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.775259 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.715901692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.944525631 = 26.2686913434 sum_i Sigma_oo(i)*n(i)/2= 82.5142870266 *n/2= 82.5499950923 :EORB -0.67699158337 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318480925 Ry :2S 001: 2S -59.244639407 Ry :2PP001: 2P* -50.946656357 Ry :2P 001: 2P -50.029250335 Ry :3S 001: 3S -5.913891620 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.347 0.000 0.000 267.347 :1S 002: 1S -860.156590466 Ry :2S 002: 2S -108.289323705 Ry :2PP002: 2P* -96.645825734 Ry :2P 002: 2P -93.958548313 Ry :3S 002: 3S -13.047488406 Ry :3PP002: 3P* -9.136498989 Ry :3P 002: 3P -8.767488413 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255622992 Ry :2S 003: 2S -29.454130084 Ry :2PP003: 2P* -23.783366764 Ry :2P 003: 2P -23.512297714 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011673 0.000000 14883.072734 14889.084407 :RTO002: 2 39.348777 0.000000 34991.528274 35030.877050 :RTO003: 3 61.081403 0.000000 6037.129224 6098.210627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002965 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002588 :DIS : CHARGE DISTANCE ( 0.0008179 for atom 1 spin 1) 0.0004975 :BIG check (qbig,qrms,qtot) 0.273D-03 0.398D-03 0.498D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01867 DISTAN 0.0001280 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0001826 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.4613 Expected 0.3288 Next 0.9029 All 0.3507 :INFO : Bounds 0.968D-01 0.200D+00 0.111D+00 0.968D-01 :DIRM : MEMORY 8/8 RESCALE 4.531 RED 0.461 PRED 0.329 NEXT 0.903 :INFO : DMIXM and Projections 0.968D-01 0.903D+00 :DIRP : |BROYD|= 0.819D-03 |PRATT|= 0.273D-03 ANGLE= 99.4 DEGREES :DIRB : |BROYD|= 0.271D-02 |PRATT|= 0.852D-03 ANGLE= 69.2 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.995716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.313 0.000 0.000 -88.313 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.313 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 2.02040 *10**21 V / m**2 V20 TOT/SRF= 1.74972 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01020 0.00000 0.00000 -1.01020 0.00000 0.00000 0.00000 -1.01020 0.00000 0.00000 -1.01020 0.00000 0.00000 0.00000 2.02040 0.00000 0.00000 2.02040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19994E+00 :EFG002: EFG = 2.66415 *10**21 V / m**2 V20 TOT/SRF= 2.30722 0.00763 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33208 0.00000 0.00000 -1.33208 0.00000 0.00000 0.00000 -1.33208 0.00000 0.00000 -1.33208 0.00000 0.00000 0.00000 2.66415 0.00000 0.00000 2.66415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.84282 *10**21 V / m**2 V20 TOT/SRF= -0.72990 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.42141 0.00000 0.00000 0.42141 0.00000 0.00000 0.00000 0.42141 0.00000 0.00000 0.42141 0.00000 0.00000 0.00000 -0.84282 0.00000 0.00000 -0.84282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.107 0.000 0.000 -356.107 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176743E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4176743E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5952242E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5952242E-02 :DEN : DENSITY INTEGRALS = -6541.723217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74697 -0.08484 -0.66213 v5,v5c,v5x -0.74697 -0.08484 -0.66213 :VZERY:v0,v0c,v0x -1.76206 -0.99557 -0.76649 v5,v5c,v5x -1.76206 -0.99557 -0.76649 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252166 -3.4252166 -3.4188027 -3.4187247 -3.4187247 :EIG00006: -3.4173654 -2.4780295 -2.0546199 -2.0546199 -2.0544998 :EIG00011: -2.0544998 -2.0544439 -2.0535785 -2.0531581 -2.0531207 :EIG00016: -2.0523136 -2.0520539 -1.0823481 -1.0823481 -1.0811058 :EIG00021: -0.3961635 -0.2534925 0.0991421 0.2382981 0.2509665 :EIG00026: 0.2509665 0.3006550 0.3412851 0.3412851 0.4097595 :EIG00031: 0.4166345 0.4628135 0.4817553 0.4817553 0.5102630 :EIG00036: 0.6164713 0.6658229 0.6658229 0.7163787 0.7708092 :EIG00041: 0.8426124 0.8547782 0.8592714 0.8878865 0.8878865 :EIG00046: 0.9090108 1.1133687 1.1965124 1.1965124 1.2130998 :EIG00051: 1.2539512 1.2539512 1.4579675 1.4732629 1.4739025 :EIG00056: 1.4739025 1.4877164 1.5587340 1.6444293 1.6870807 :EIG00061: 1.8240680 1.8338952 1.8986023 1.8986023 1.9211511 :EIG00066: 1.9211511 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250966 0.282455 2.00000000 :BAN00027: 27 0.263101 0.309284 2.00000000 :BAN00028: 28 0.294302 0.341285 2.00000000 :BAN00029: 29 0.314129 0.374186 2.00000000 :BAN00030: 30 0.349141 0.414250 2.00000000 :BAN00031: 31 0.353500 0.462937 2.00000000 :BAN00032: 32 0.396230 0.470965 2.00000000 :BAN00033: 33 0.402897 0.485082 1.96473066 :BAN00034: 34 0.427669 0.515631 1.74949020 :BAN00035: 35 0.441716 0.567813 0.27606179 :BAN00036: 36 0.465500 0.631970 0.00971735 :BAN00037: 37 0.529053 0.673382 0.00000000 :BAN00038: 38 0.533978 0.737331 0.00000000 :BAN00039: 39 0.675794 0.800665 0.00000000 :BAN00040: 40 0.728136 0.839366 0.00000000 :BAN00041: 41 0.789292 0.889569 0.00000000 Energy to separate low and high energystates: 0.04914 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97394 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56708 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2204 0.0310 2.1344 4.3333 0.0000 1.2450 1.2952 1.1714 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3276 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3983 0.2523 6.1420 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.153835 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2941 0.0123 -0.4408 9.9529 -2.0536 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5003 0.2533 0.0646 0.3722 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.639947 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2860 0.3353 0.0092 0.3194 :VZZ003: EFG INSIDE SPHERE 3 = -0.773745 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.718991609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318595299 Ry :2S 001: 2S -59.244750547 Ry :2PP001: 2P* -50.946768232 Ry :2P 001: 2P -50.029362139 Ry :3S 001: 3S -5.913978896 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.632 0.000 0.000 267.632 :1S 002: 1S -860.156613252 Ry :2S 002: 2S -108.289340799 Ry :2PP002: 2P* -96.645844014 Ry :2P 002: 2P -93.958566434 Ry :3S 002: 3S -13.047486577 Ry :3PP002: 3P* -9.136497003 Ry :3P 002: 3P -8.767486073 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255600911 Ry :2S 003: 2S -29.454103905 Ry :2PP003: 2P* -23.783341055 Ry :2P 003: 2P -23.512271976 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009735 0.000000 14883.073370 14889.083105 :RTO002: 2 39.350119 0.000000 34991.528981 35030.879100 :RTO003: 3 61.081564 0.000000 6037.129259 6098.210824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1280938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003253 :DIS : CHARGE DISTANCE ( 0.0014249 for atom 1 spin 1) 0.0006787 :BIG check (qbig,qrms,qtot) 0.475D-03 0.647D-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 10.01886 DISTAN 0.0002644 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0004091 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 2.1543 Expected 0.9029 Next 0.4015 All 2.2236 :INFO : Bounds 0.484D-01 0.200D+00 0.249D+00 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 4.415 RED 2.154 PRED 0.903 NEXT 0.401 :INFO : DMIXM and Projections 0.484D-01 0.401D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.275D-03 ANGLE= 134.2 DEGREES :DIRB : |BROYD|= 0.686D-03 |PRATT|= 0.944D-03 ANGLE= 141.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903340 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.475 0.000 0.000 -88.475 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.475 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.475000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 2.01844 *10**21 V / m**2 V20 TOT/SRF= 1.74802 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00922 0.00000 0.00000 -1.00922 0.00000 0.00000 0.00000 -1.00922 0.00000 0.00000 -1.00922 0.00000 0.00000 0.00000 2.01844 0.00000 0.00000 2.01844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19994E+00 :EFG002: EFG = 2.66742 *10**21 V / m**2 V20 TOT/SRF= 2.31005 0.00763 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33371 0.00000 0.00000 -1.33371 0.00000 0.00000 0.00000 -1.33371 0.00000 0.00000 -1.33371 0.00000 0.00000 0.00000 2.66742 0.00000 0.00000 2.66742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.84510 *10**21 V / m**2 V20 TOT/SRF= -0.73188 -0.04077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.42255 0.00000 0.00000 0.42255 0.00000 0.00000 0.00000 0.42255 0.00000 0.00000 0.42255 0.00000 0.00000 0.00000 -0.84510 0.00000 0.00000 -0.84510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.397 0.000 0.000 -356.397 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4177312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4344974E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5954480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5954480E-02 :DEN : DENSITY INTEGRALS = -6541.727113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74698 -0.08485 -0.66212 v5,v5c,v5x -0.74698 -0.08485 -0.66212 :VZERY:v0,v0c,v0x -1.76206 -0.99557 -0.76648 v5,v5c,v5x -1.76206 -0.99557 -0.76648 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251778 -3.4251778 -3.4187584 -3.4186856 -3.4186856 :EIG00006: -3.4173210 -2.4780311 -2.0545985 -2.0545985 -2.0544784 :EIG00011: -2.0544784 -2.0544227 -2.0535573 -2.0531361 -2.0530987 :EIG00016: -2.0522916 -2.0520319 -1.0823508 -1.0823508 -1.0811064 :EIG00021: -0.3961585 -0.2534872 0.0991503 0.2383160 0.2509876 :EIG00026: 0.2509876 0.3006833 0.3413009 0.3413009 0.4097880 :EIG00031: 0.4166673 0.4628473 0.4817801 0.4817801 0.5102977 :EIG00036: 0.6164724 0.6658392 0.6658392 0.7163822 0.7708204 :EIG00041: 0.8426086 0.8547919 0.8592737 0.8878866 0.8878866 :EIG00046: 0.9090251 1.1133730 1.1965199 1.1965199 1.2131078 :EIG00051: 1.2539554 1.2539554 1.4579744 1.4732656 1.4739093 :EIG00056: 1.4739093 1.4877212 1.5587444 1.6444357 1.6870863 :EIG00061: 1.8240719 1.8339008 1.8986059 1.8986059 1.9211562 :EIG00066: 1.9211562 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250988 0.282465 2.00000000 :BAN00027: 27 0.263116 0.309312 2.00000000 :BAN00028: 28 0.294317 0.341301 2.00000000 :BAN00029: 29 0.314148 0.374216 2.00000000 :BAN00030: 30 0.349166 0.414282 2.00000000 :BAN00031: 31 0.353525 0.462971 2.00000000 :BAN00032: 32 0.396257 0.470976 2.00000000 :BAN00033: 33 0.402929 0.485109 1.96471272 :BAN00034: 34 0.427699 0.515655 1.74946584 :BAN00035: 35 0.441751 0.567835 0.27606320 :BAN00036: 36 0.465515 0.631974 0.00975824 :BAN00037: 37 0.529085 0.673398 0.00000000 :BAN00038: 38 0.534010 0.737343 0.00000000 :BAN00039: 39 0.675804 0.800672 0.00000000 :BAN00040: 40 0.728140 0.839373 0.00000000 :BAN00041: 41 0.789298 0.889570 0.00000000 Energy to separate low and high energystates: 0.04915 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97396 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56710 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2202 0.0310 2.1344 4.3333 0.0000 1.2450 1.2952 1.1714 2.5086 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3372 6.0694 -3.3785 0.0784 -0.3276 0.0069 -0.5797 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3983 0.2523 6.1418 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.156075 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2941 0.0123 -0.4408 9.9529 -2.0536 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2792 1.5004 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.639059 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2861 0.3353 0.0092 0.3194 :VZZ003: EFG INSIDE SPHERE 3 = -0.773875 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.717537572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318553642 Ry :2S 001: 2S -59.244700524 Ry :2PP001: 2P* -50.946719005 Ry :2P 001: 2P -50.029312845 Ry :3S 001: 3S -5.913936551 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.748 0.000 0.000 267.748 :1S 002: 1S -860.156559407 Ry :2S 002: 2S -108.289294432 Ry :2PP002: 2P* -96.645796133 Ry :2P 002: 2P -93.958518754 Ry :3S 002: 3S -13.047463425 Ry :3PP002: 3P* -9.136474096 Ry :3P 002: 3P -8.767463624 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255597785 Ry :2S 003: 2S -29.454101153 Ry :2PP003: 2P* -23.783338212 Ry :2P 003: 2P -23.512269139 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009718 0.000000 14883.072997 14889.082715 :RTO002: 2 39.350138 0.000000 34991.528470 35030.878609 :RTO003: 3 61.081603 0.000000 6037.129186 6098.210789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0793251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1278724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2802181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903340 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001884 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003804 :DIS : CHARGE DISTANCE ( 0.0016573 for atom 1 spin 1) 0.0008144 :BIG check (qbig,qrms,qtot) 0.552D-03 0.756D-03 0.814D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01898 DISTAN 0.0002737 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0004543 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 1.0735 Expected 0.4015 Next 0.2289 All 1.1045 :INFO : Bounds 0.438D-01 0.200D+00 0.437D+00 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 1.074 PRED 0.401 NEXT 0.229 :INFO : DMIXM and Projections 0.438D-01 0.229D+00 :DIRP : |BROYD|= 0.215D-02 |PRATT|= 0.253D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.585D-02 |PRATT|= 0.943D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991055 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 88.649 0.000 0.000 -88.649 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -88.649 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -88.649000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45094E+00 :EFG001: EFG = 2.01655 *10**21 V / m**2 V20 TOT/SRF= 1.74638 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00827 0.00000 0.00000 -1.00827 0.00000 0.00000 0.00000 -1.00827 0.00000 0.00000 -1.00827 0.00000 0.00000 0.00000 2.01655 0.00000 0.00000 2.01655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19991E+00 :EFG002: EFG = 2.64657 *10**21 V / m**2 V20 TOT/SRF= 2.29199 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32328 0.00000 0.00000 -1.32328 0.00000 0.00000 0.00000 -1.32328 0.00000 0.00000 -1.32328 0.00000 0.00000 0.00000 2.64657 0.00000 0.00000 2.64657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.83064 *10**21 V / m**2 V20 TOT/SRF= -0.71935 -0.04062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41532 0.00000 0.00000 0.41532 0.00000 0.00000 0.00000 0.41532 0.00000 0.00000 0.41532 0.00000 0.00000 0.00000 -0.83064 0.00000 0.00000 -0.83064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.519 0.000 0.000 -353.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170131E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941657E-02 :DEN : DENSITY INTEGRALS = -6541.711807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08480 -0.08480 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74698 -0.08480 -0.66218 v5,v5c,v5x -0.74698 -0.08480 -0.66218 :VZERY:v0,v0c,v0x -1.76207 -0.99556 -0.76651 v5,v5c,v5x -1.76207 -0.99556 -0.76651 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252845 -3.4252845 -3.4188767 -3.4187929 -3.4187929 :EIG00006: -3.4174395 -2.4780592 -2.0547205 -2.0547205 -2.0546004 :EIG00011: -2.0546004 -2.0545437 -2.0536783 -2.0532615 -2.0532241 :EIG00016: -2.0524170 -2.0521573 -1.0823704 -1.0823704 -1.0811419 :EIG00021: -0.3961889 -0.2535202 0.0991085 0.2382610 0.2509239 :EIG00026: 0.2509239 0.3006089 0.3412502 0.3412502 0.4097075 :EIG00031: 0.4165833 0.4627529 0.4817071 0.4817071 0.5102078 :EIG00036: 0.6164468 0.6657770 0.6657770 0.7163557 0.7707659 :EIG00041: 0.8425982 0.8547437 0.8592341 0.8878647 0.8878647 :EIG00046: 0.9089862 1.1133512 1.1964829 1.1964829 1.2130626 :EIG00051: 1.2539328 1.2539328 1.4579359 1.4732451 1.4738777 :EIG00056: 1.4738777 1.4876960 1.5587049 1.6444128 1.6870391 :EIG00061: 1.8240518 1.8338704 1.8985824 1.8985824 1.9211298 :EIG00066: 1.9211298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250924 0.282422 2.00000000 :BAN00027: 27 0.263067 0.309237 2.00000000 :BAN00028: 28 0.294267 0.341250 2.00000000 :BAN00029: 29 0.314091 0.374135 2.00000000 :BAN00030: 30 0.349097 0.414199 2.00000000 :BAN00031: 31 0.353456 0.462877 2.00000000 :BAN00032: 32 0.396174 0.470928 2.00000000 :BAN00033: 33 0.402843 0.485032 1.96473455 :BAN00034: 34 0.427611 0.515577 1.74952433 :BAN00035: 35 0.441654 0.567765 0.27605114 :BAN00036: 36 0.465454 0.631941 0.00968997 :BAN00037: 37 0.528999 0.673337 0.00000000 :BAN00038: 38 0.533925 0.737290 0.00000000 :BAN00039: 39 0.675753 0.800635 0.00000000 :BAN00040: 40 0.728107 0.839336 0.00000000 :BAN00041: 41 0.789263 0.889543 0.00000000 Energy to separate low and high energystates: 0.04911 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2207 0.0310 2.1344 4.3333 0.0000 1.2451 1.2953 1.1715 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1423 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.150637 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5003 0.2533 0.0646 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.639650 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280083 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2648 0.2860 0.3353 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772942 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723232650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318598741 Ry :2S 001: 2S -59.244810449 Ry :2PP001: 2P* -50.946821601 Ry :2P 001: 2P -50.029416080 Ry :3S 001: 3S -5.914052415 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.329 0.000 0.000 266.329 :1S 002: 1S -860.156821126 Ry :2S 002: 2S -108.289523590 Ry :2PP002: 2P* -96.646031815 Ry :2P 002: 2P -93.958753571 Ry :3S 002: 3S -13.047593869 Ry :3PP002: 3P* -9.136603426 Ry :3P 002: 3P -8.767590976 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255655353 Ry :2S 003: 2S -29.454155303 Ry :2PP003: 2P* -23.783392982 Ry :2P 003: 2P -23.512323866 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009644 0.000000 14883.073682 14889.083326 :RTO002: 2 39.350885 0.000000 34991.530166 35030.881052 :RTO003: 3 61.081828 0.000000 6037.129630 6098.211458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0786644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002209 :DIS : CHARGE DISTANCE ( 0.0010051 for atom 1 spin 1) 0.0004731 :BIG check (qbig,qrms,qtot) 0.335D-03 0.456D-03 0.473D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01803 DISTAN 0.0001818 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002940 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 0.6559 Expected 0.2289 Next 0.3172 All 0.6485 :INFO : Bounds 0.676D-01 0.200D+00 0.315D+00 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 4.237 RED 0.656 PRED 0.229 NEXT 0.317 :INFO : DMIXM and Projections 0.676D-01 0.317D+00 :DIRP : |BROYD|= 0.466D-03 |PRATT|= 0.254D-03 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.944D-03 |PRATT|= 0.941D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.190 0.000 0.000 -87.190 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.190 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.190000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 2.02077 *10**21 V / m**2 V20 TOT/SRF= 1.75004 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01038 0.00000 0.00000 -1.01038 0.00000 0.00000 0.00000 -1.01038 0.00000 0.00000 -1.01038 0.00000 0.00000 0.00000 2.02077 0.00000 0.00000 2.02077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19990E+00 :EFG002: EFG = 2.64244 *10**21 V / m**2 V20 TOT/SRF= 2.28842 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32122 0.00000 0.00000 -1.32122 0.00000 0.00000 0.00000 -1.32122 0.00000 0.00000 -1.32122 0.00000 0.00000 0.00000 2.64244 0.00000 0.00000 2.64244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.82670 *10**21 V / m**2 V20 TOT/SRF= -0.71594 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41335 0.00000 0.00000 0.41335 0.00000 0.00000 0.00000 0.41335 0.00000 0.00000 0.41335 0.00000 0.00000 0.00000 -0.82670 0.00000 0.00000 -0.82670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.369 0.000 0.000 -353.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338319E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338319E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938367E-02 :DEN : DENSITY INTEGRALS = -6541.711383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74698 -0.08478 -0.66220 v5,v5c,v5x -0.74698 -0.08478 -0.66220 :VZERY:v0,v0c,v0x -1.76207 -0.99556 -0.76652 v5,v5c,v5x -1.76207 -0.99556 -0.76652 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252901 -3.4252901 -3.4189038 -3.4187985 -3.4187985 :EIG00006: -3.4174666 -2.4780616 -2.0547246 -2.0547246 -2.0546045 :EIG00011: -2.0546045 -2.0545477 -2.0536822 -2.0532662 -2.0532288 :EIG00016: -2.0524217 -2.0521620 -1.0823711 -1.0823711 -1.0811467 :EIG00021: -0.3961941 -0.2535253 0.0991018 0.2382571 0.2509127 :EIG00026: 0.2509127 0.3006057 0.3412415 0.3412415 0.4096908 :EIG00031: 0.4165648 0.4627494 0.4816950 0.4816950 0.5102057 :EIG00036: 0.6164412 0.6657684 0.6657684 0.7163504 0.7707601 :EIG00041: 0.8425992 0.8547389 0.8592276 0.8878620 0.8878620 :EIG00046: 0.9089766 1.1133456 1.1964782 1.1964782 1.2130560 :EIG00051: 1.2539295 1.2539295 1.4579275 1.4732413 1.4738727 :EIG00056: 1.4738727 1.4876920 1.5587007 1.6444082 1.6870290 :EIG00061: 1.8240460 1.8338645 1.8985789 1.8985789 1.9211250 :EIG00066: 1.9211250 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250913 0.282418 2.00000000 :BAN00027: 27 0.263063 0.309233 2.00000000 :BAN00028: 28 0.294261 0.341242 2.00000000 :BAN00029: 29 0.314085 0.374128 2.00000000 :BAN00030: 30 0.349089 0.414181 2.00000000 :BAN00031: 31 0.353444 0.462873 2.00000000 :BAN00032: 32 0.396164 0.470922 2.00000000 :BAN00033: 33 0.402831 0.485019 1.96473708 :BAN00034: 34 0.427597 0.515564 1.74955360 :BAN00035: 35 0.441638 0.567756 0.27603718 :BAN00036: 36 0.465446 0.631934 0.00967547 :BAN00037: 37 0.528989 0.673329 0.00000000 :BAN00038: 38 0.533916 0.737285 0.00000000 :BAN00039: 39 0.675746 0.800629 0.00000000 :BAN00040: 40 0.728102 0.839331 0.00000000 :BAN00041: 41 0.789257 0.889539 0.00000000 Energy to separate low and high energystates: 0.04910 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97388 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2207 0.0310 2.1344 4.3333 0.0000 1.2451 1.2952 1.1714 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1423 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.143634 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0537 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5003 0.2533 0.0646 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.639521 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280063 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2648 0.2860 0.3353 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772622 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723729030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318575982 Ry :2S 001: 2S -59.244807839 Ry :2PP001: 2P* -50.946816465 Ry :2P 001: 2P -50.029411169 Ry :3S 001: 3S -5.914065596 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.325 0.000 0.000 266.325 :1S 002: 1S -860.156820687 Ry :2S 002: 2S -108.289524364 Ry :2PP002: 2P* -96.646032339 Ry :2P 002: 2P -93.958754129 Ry :3S 002: 3S -13.047598129 Ry :3PP002: 3P* -9.136607682 Ry :3P 002: 3P -8.767595280 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255647392 Ry :2S 003: 2S -29.454154362 Ry :2PP003: 2P* -23.783391294 Ry :2P 003: 2P -23.512322225 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009669 0.000000 14883.073594 14889.083263 :RTO002: 2 39.350954 0.000000 34991.529760 35030.880714 :RTO003: 3 61.081831 0.000000 6037.129626 6098.211457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000714 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002043 :DIS : CHARGE DISTANCE ( 0.0009128 for atom 1 spin 1) 0.0004345 :BIG check (qbig,qrms,qtot) 0.304D-03 0.415D-03 0.435D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01783 DISTAN 0.0001668 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002722 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.9216 Expected 0.3172 Next 0.2264 All 0.9252 :INFO : Bounds 0.730D-01 0.200D+00 0.442D+00 0.730D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 0.922 PRED 0.317 NEXT 0.226 :INFO : DMIXM and Projections 0.730D-01 0.226D+00 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.247D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.322D-02 |PRATT|= 0.940D-03 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991171 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.044 0.000 0.000 -87.044 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.044 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.044000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 2.03539 *10**21 V / m**2 V20 TOT/SRF= 1.76270 -0.02476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01770 0.00000 0.00000 -1.01770 0.00000 0.00000 0.00000 -1.01770 0.00000 0.00000 -1.01770 0.00000 0.00000 0.00000 2.03539 0.00000 0.00000 2.03539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.62900 *10**21 V / m**2 V20 TOT/SRF= 2.27678 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31450 0.00000 0.00000 -1.31450 0.00000 0.00000 0.00000 -1.31450 0.00000 0.00000 -1.31450 0.00000 0.00000 0.00000 2.62900 0.00000 0.00000 2.62900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.81329 *10**21 V / m**2 V20 TOT/SRF= -0.70433 -0.04042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40664 0.00000 0.00000 0.40664 0.00000 0.00000 0.00000 0.40664 0.00000 0.00000 0.40664 0.00000 0.00000 0.00000 -0.81329 0.00000 0.00000 -0.81329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.016 0.000 0.000 -353.016 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161747E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337013E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927251E-02 :DEN : DENSITY INTEGRALS = -6541.711314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08472 -0.08472 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74696 -0.08472 -0.66224 v5,v5c,v5x -0.74696 -0.08472 -0.66224 :VZERY:v0,v0c,v0x -1.76209 -0.99555 -0.76654 v5,v5c,v5x -1.76209 -0.99555 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253010 -3.4253010 -3.4189929 -3.4188094 -3.4188094 :EIG00006: -3.4175558 -2.4780669 -2.0547299 -2.0547299 -2.0546098 :EIG00011: -2.0546098 -2.0545526 -2.0536871 -2.0532732 -2.0532358 :EIG00016: -2.0524287 -2.0521690 -1.0823707 -1.0823707 -1.0811606 :EIG00021: -0.3962112 -0.2535420 0.0990802 0.2382474 0.2508768 :EIG00026: 0.2508768 0.3006008 0.3412136 0.3412136 0.4096362 :EIG00031: 0.4165039 0.4627451 0.4816567 0.4816567 0.5102066 :EIG00036: 0.6164240 0.6657418 0.6657418 0.7163332 0.7707428 :EIG00041: 0.8426048 0.8547251 0.8592075 0.8878545 0.8878545 :EIG00046: 0.9089446 1.1133273 1.1964634 1.1964634 1.2130353 :EIG00051: 1.2539196 1.2539196 1.4578998 1.4732292 1.4738571 :EIG00056: 1.4738571 1.4876795 1.5586889 1.6443933 1.6869968 :EIG00061: 1.8240264 1.8338456 1.8985683 1.8985683 1.9211103 :EIG00066: 1.9211103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250877 0.282405 2.00000000 :BAN00027: 27 0.263052 0.309225 2.00000000 :BAN00028: 28 0.294243 0.341214 2.00000000 :BAN00029: 29 0.314068 0.374108 2.00000000 :BAN00030: 30 0.349064 0.414122 2.00000000 :BAN00031: 31 0.353406 0.462869 2.00000000 :BAN00032: 32 0.396135 0.470905 2.00000000 :BAN00033: 33 0.402793 0.484979 1.96474125 :BAN00034: 34 0.427552 0.515520 1.74964987 :BAN00035: 35 0.441590 0.567727 0.27597988 :BAN00036: 36 0.465425 0.631913 0.00962899 :BAN00037: 37 0.528961 0.673302 0.00000000 :BAN00038: 38 0.533889 0.737271 0.00000000 :BAN00039: 39 0.675726 0.800610 0.00000000 :BAN00040: 40 0.728086 0.839316 0.00000000 :BAN00041: 41 0.789238 0.889530 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2209 0.0310 2.1344 4.3333 0.0000 1.2453 1.2950 1.1713 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1425 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.118225 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691332 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0537 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5003 0.2533 0.0646 0.3721 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.638868 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.771522 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725062119 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318479210 Ry :2S 001: 2S -59.244783566 Ry :2PP001: 2P* -50.946782994 Ry :2P 001: 2P -50.029378517 Ry :3S 001: 3S -5.914103399 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.405 0.000 0.000 266.405 :1S 002: 1S -860.156793974 Ry :2S 002: 2S -108.289505442 Ry :2PP002: 2P* -96.646011807 Ry :2P 002: 2P -93.958733813 Ry :3S 002: 3S -13.047603050 Ry :3PP002: 3P* -9.136612703 Ry :3P 002: 3P -8.767600694 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255613600 Ry :2S 003: 2S -29.454145324 Ry :2PP003: 2P* -23.783379590 Ry :2P 003: 2P -23.512310686 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009767 0.000000 14883.073071 14889.082838 :RTO002: 2 39.351188 0.000000 34991.528045 35030.879232 :RTO003: 3 61.081814 0.000000 6037.129582 6098.211396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903001 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000931 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001678 :DIS : CHARGE DISTANCE ( 0.0006431 for atom 1 spin 1) 0.0003280 :BIG check (qbig,qrms,qtot) 0.214D-03 0.295D-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 10.01716 DISTAN 0.0001290 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002086 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.7698 Expected 0.2264 Next 0.2656 All 0.7667 :INFO : Bounds 0.952D-01 0.200D+00 0.376D+00 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 4.075 RED 0.770 PRED 0.226 NEXT 0.266 :INFO : DMIXM and Projections 0.952D-01 0.266D+00 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.244D-03 ANGLE= 35.8 DEGREES :DIRB : |BROYD|= 0.431D-03 |PRATT|= 0.939D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.611 0.000 0.000 -86.611 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.611 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.611000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 2.03268 *10**21 V / m**2 V20 TOT/SRF= 1.76036 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01634 0.00000 0.00000 -1.01634 0.00000 0.00000 0.00000 -1.01634 0.00000 0.00000 -1.01634 0.00000 0.00000 0.00000 2.03268 0.00000 0.00000 2.03268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.62839 *10**21 V / m**2 V20 TOT/SRF= 2.27625 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31419 0.00000 0.00000 -1.31419 0.00000 0.00000 0.00000 -1.31419 0.00000 0.00000 -1.31419 0.00000 0.00000 0.00000 2.62839 0.00000 0.00000 2.62839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81280 *10**21 V / m**2 V20 TOT/SRF= -0.70391 -0.04041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40640 0.00000 0.00000 0.40640 0.00000 0.00000 0.00000 0.40640 0.00000 0.00000 0.40640 0.00000 0.00000 0.00000 -0.81280 0.00000 0.00000 -0.81280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.768 0.000 0.000 -352.768 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926792E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926792E-02 :DEN : DENSITY INTEGRALS = -6541.710989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08471 -0.08471 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74696 -0.08471 -0.66225 v5,v5c,v5x -0.74696 -0.08471 -0.66225 :VZERY:v0,v0c,v0x -1.76209 -0.99556 -0.76654 v5,v5c,v5x -1.76209 -0.99556 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253056 -3.4253056 -3.4189973 -3.4188140 -3.4188140 :EIG00006: -3.4175603 -2.4780646 -2.0547355 -2.0547355 -2.0546154 :EIG00011: -2.0546154 -2.0545582 -2.0536928 -2.0532787 -2.0532413 :EIG00016: -2.0524342 -2.0521745 -1.0823678 -1.0823678 -1.0811594 :EIG00021: -0.3962135 -0.2535446 0.0990775 0.2382441 0.2508740 :EIG00026: 0.2508740 0.3005970 0.3412111 0.3412111 0.4096327 :EIG00031: 0.4165004 0.4627402 0.4816538 0.4816538 0.5102027 :EIG00036: 0.6164258 0.6657392 0.6657392 0.7163329 0.7707393 :EIG00041: 0.8426075 0.8547230 0.8592080 0.8878560 0.8878560 :EIG00046: 0.9089429 1.1133279 1.1964612 1.1964612 1.2130327 :EIG00051: 1.2539188 1.2539188 1.4578985 1.4732288 1.4738566 :EIG00056: 1.4738566 1.4876786 1.5586879 1.6443931 1.6869977 :EIG00061: 1.8240263 1.8338453 1.8985682 1.8985682 1.9211106 :EIG00066: 1.9211106 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250874 0.282403 2.00000000 :BAN00027: 27 0.263049 0.309222 2.00000000 :BAN00028: 28 0.294241 0.341211 2.00000000 :BAN00029: 29 0.314066 0.374105 2.00000000 :BAN00030: 30 0.349061 0.414118 2.00000000 :BAN00031: 31 0.353403 0.462864 2.00000000 :BAN00032: 32 0.396131 0.470903 2.00000000 :BAN00033: 33 0.402788 0.484976 1.96473864 :BAN00034: 34 0.427549 0.515517 1.74964461 :BAN00035: 35 0.441586 0.567724 0.27597077 :BAN00036: 36 0.465421 0.631915 0.00962788 :BAN00037: 37 0.528957 0.673300 0.00000000 :BAN00038: 38 0.533885 0.737268 0.00000000 :BAN00039: 39 0.675723 0.800610 0.00000000 :BAN00040: 40 0.728087 0.839316 0.00000000 :BAN00041: 41 0.789238 0.889531 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2209 0.0310 2.1344 4.3333 0.0000 1.2454 1.2950 1.1713 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1425 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.118226 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0537 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5003 0.2533 0.0646 0.3721 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.638698 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279985 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.771519 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725294349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318465152 Ry :2S 001: 2S -59.244779600 Ry :2PP001: 2P* -50.946777711 Ry :2P 001: 2P -50.029373352 Ry :3S 001: 3S -5.914108045 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.268 0.000 0.000 266.268 :1S 002: 1S -860.156799578 Ry :2S 002: 2S -108.289510568 Ry :2PP002: 2P* -96.646016973 Ry :2P 002: 2P -93.958738974 Ry :3S 002: 3S -13.047608756 Ry :3PP002: 3P* -9.136618402 Ry :3P 002: 3P -8.767606401 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255618642 Ry :2S 003: 2S -29.454145887 Ry :2PP003: 2P* -23.783380625 Ry :2P 003: 2P -23.512311692 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009772 0.000000 14883.072788 14889.082560 :RTO002: 2 39.351292 0.000000 34991.528011 35030.879303 :RTO003: 3 61.081798 0.000000 6037.129635 6098.211433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903028 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001564 :DIS : CHARGE DISTANCE ( 0.0006096 for atom 1 spin 1) 0.0003079 :BIG check (qbig,qrms,qtot) 0.203D-03 0.279D-03 0.308D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01711 DISTAN 0.0001226 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001998 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9539 Expected 0.2656 Next 0.1089 All 0.9572 :INFO : Bounds 0.995D-01 0.200D+00 0.918D+00 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 0.954 PRED 0.266 NEXT 0.109 :INFO : DMIXM and Projections 0.995D-01 0.109D+00 :DIRP : |BROYD|= 0.658D-03 |PRATT|= 0.238D-03 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.211D-02 |PRATT|= 0.938D-03 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.500 0.000 0.000 -86.500 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.500 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.500000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 2.01403 *10**21 V / m**2 V20 TOT/SRF= 1.74420 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00702 0.00000 0.00000 -1.00702 0.00000 0.00000 0.00000 -1.00702 0.00000 0.00000 -1.00702 0.00000 0.00000 0.00000 2.01403 0.00000 0.00000 2.01403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62800 *10**21 V / m**2 V20 TOT/SRF= 2.27592 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31400 0.00000 0.00000 -1.31400 0.00000 0.00000 0.00000 -1.31400 0.00000 0.00000 -1.31400 0.00000 0.00000 0.00000 2.62800 0.00000 0.00000 2.62800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81339 *10**21 V / m**2 V20 TOT/SRF= -0.70441 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40669 0.00000 0.00000 0.40669 0.00000 0.00000 0.00000 0.40669 0.00000 0.00000 0.40669 0.00000 0.00000 0.00000 -0.81339 0.00000 0.00000 -0.81339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.330 0.000 0.000 -351.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156390E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156390E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335057E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335057E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927023E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927023E-02 :DEN : DENSITY INTEGRALS = -6541.709315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74696 -0.08470 -0.66225 v5,v5c,v5x -0.74696 -0.08470 -0.66225 :VZERY:v0,v0c,v0x -1.76211 -0.99557 -0.76653 v5,v5c,v5x -1.76211 -0.99557 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253255 -3.4253255 -3.4190028 -3.4188340 -3.4188340 :EIG00006: -3.4175657 -2.4780548 -2.0547644 -2.0547644 -2.0546443 :EIG00011: -2.0546443 -2.0545873 -2.0537218 -2.0533065 -2.0532691 :EIG00016: -2.0524621 -2.0522024 -1.0823553 -1.0823553 -1.0811538 :EIG00021: -0.3962214 -0.2535539 0.0990678 0.2382303 0.2508672 :EIG00026: 0.2508672 0.3005809 0.3412046 0.3412046 0.4096254 :EIG00031: 0.4164943 0.4627175 0.4816471 0.4816471 0.5101845 :EIG00036: 0.6164387 0.6657310 0.6657310 0.7163353 0.7707245 :EIG00041: 0.8426190 0.8547158 0.8592133 0.8878634 0.8878634 :EIG00046: 0.9089415 1.1133340 1.1964530 1.1964530 1.2130233 :EIG00051: 1.2539177 1.2539177 1.4578975 1.4732297 1.4738573 :EIG00056: 1.4738573 1.4876772 1.5586859 1.6443958 1.6870091 :EIG00061: 1.8240295 1.8338473 1.8985706 1.8985706 1.9211150 :EIG00066: 1.9211150 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250867 0.282394 2.00000000 :BAN00027: 27 0.263038 0.309206 2.00000000 :BAN00028: 28 0.294231 0.341205 2.00000000 :BAN00029: 29 0.314055 0.374091 2.00000000 :BAN00030: 30 0.349051 0.414112 2.00000000 :BAN00031: 31 0.353397 0.462841 2.00000000 :BAN00032: 32 0.396117 0.470896 2.00000000 :BAN00033: 33 0.402775 0.484968 1.96473811 :BAN00034: 34 0.427540 0.515505 1.74964859 :BAN00035: 35 0.441575 0.567714 0.27596989 :BAN00036: 36 0.465406 0.631926 0.00964342 :BAN00037: 37 0.528945 0.673293 0.00000000 :BAN00038: 38 0.533873 0.737255 0.00000000 :BAN00039: 39 0.675714 0.800612 0.00000000 :BAN00040: 40 0.728098 0.839318 0.00000000 :BAN00041: 41 0.789241 0.889536 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2210 0.0310 2.1344 4.3333 0.0000 1.2453 1.2951 1.1713 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1426 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.122712 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5003 0.2533 0.0646 0.3721 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.637834 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.771773 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726237179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318402982 Ry :2S 001: 2S -59.244759433 Ry :2PP001: 2P* -50.946751996 Ry :2P 001: 2P -50.029348131 Ry :3S 001: 3S -5.914123719 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.401 0.000 0.000 265.401 :1S 002: 1S -860.156835054 Ry :2S 002: 2S -108.289541578 Ry :2PP002: 2P* -96.646048572 Ry :2P 002: 2P -93.958770497 Ry :3S 002: 3S -13.047638167 Ry :3PP002: 3P* -9.136647767 Ry :3P 002: 3P -8.767635741 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255663645 Ry :2S 003: 2S -29.454157946 Ry :2PP003: 2P* -23.783396179 Ry :2P 003: 2P -23.512327033 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009767 0.000000 14883.071212 14889.080979 :RTO002: 2 39.351822 0.000000 34991.528205 35030.880027 :RTO003: 3 61.081753 0.000000 6037.129961 6098.211714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0781990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286508 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903248 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001029 :DIS : CHARGE DISTANCE ( 0.0004877 for atom 1 spin 1) 0.0002220 :BIG check (qbig,qrms,qtot) 0.163D-03 0.221D-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 10.01693 DISTAN 0.0000907 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001655 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.7855 Expected 0.1089 Next 0.1223 All 0.8234 :INFO : Bounds 0.121D+00 0.200D+00 0.818D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.956 RED 0.786 PRED 0.109 NEXT 0.122 :INFO : DMIXM and Projections 0.121D+00 0.122D+00 :DIRP : |BROYD|= 0.781D-04 |PRATT|= 0.211D-03 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.937D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903154 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.929 0.000 0.000 -85.929 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.929 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 2.01396 *10**21 V / m**2 V20 TOT/SRF= 1.74414 -0.02479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00698 0.00000 0.00000 -1.00698 0.00000 0.00000 0.00000 -1.00698 0.00000 0.00000 -1.00698 0.00000 0.00000 0.00000 2.01396 0.00000 0.00000 2.01396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62801 *10**21 V / m**2 V20 TOT/SRF= 2.27592 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31400 0.00000 0.00000 -1.31400 0.00000 0.00000 0.00000 -1.31400 0.00000 0.00000 -1.31400 0.00000 0.00000 0.00000 2.62801 0.00000 0.00000 2.62801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81382 *10**21 V / m**2 V20 TOT/SRF= -0.70479 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40691 0.00000 0.00000 0.40691 0.00000 0.00000 0.00000 0.40691 0.00000 0.00000 0.40691 0.00000 0.00000 0.00000 -0.81382 0.00000 0.00000 -0.81382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.165 0.000 0.000 -351.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927414E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927414E-02 :DEN : DENSITY INTEGRALS = -6541.709135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08471 -0.08471 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74696 -0.08471 -0.66225 v5,v5c,v5x -0.74696 -0.08471 -0.66225 :VZERY:v0,v0c,v0x -1.76211 -0.99558 -0.76653 v5,v5c,v5x -1.76211 -0.99558 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253264 -3.4253264 -3.4190085 -3.4188349 -3.4188349 :EIG00006: -3.4175714 -2.4780581 -2.0547637 -2.0547637 -2.0546436 :EIG00011: -2.0546436 -2.0545865 -2.0537210 -2.0533059 -2.0532685 :EIG00016: -2.0524616 -2.0522019 -1.0823582 -1.0823582 -1.0811573 :EIG00021: -0.3962202 -0.2535527 0.0990683 0.2382310 0.2508662 :EIG00026: 0.2508662 0.3005816 0.3412044 0.3412044 0.4096224 :EIG00031: 0.4164908 0.4627175 0.4816455 0.4816455 0.5101848 :EIG00036: 0.6164384 0.6657298 0.6657298 0.7163356 0.7707252 :EIG00041: 0.8426170 0.8547157 0.8592117 0.8878617 0.8878617 :EIG00046: 0.9089407 1.1133325 1.1964536 1.1964536 1.2130235 :EIG00051: 1.2539184 1.2539184 1.4578980 1.4732302 1.4738570 :EIG00056: 1.4738570 1.4876775 1.5586862 1.6443961 1.6870087 :EIG00061: 1.8240288 1.8338470 1.8985712 1.8985712 1.9211142 :EIG00066: 1.9211142 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250866 0.282394 2.00000000 :BAN00027: 27 0.263039 0.309207 2.00000000 :BAN00028: 28 0.294232 0.341204 2.00000000 :BAN00029: 29 0.314055 0.374091 2.00000000 :BAN00030: 30 0.349050 0.414109 2.00000000 :BAN00031: 31 0.353396 0.462841 2.00000000 :BAN00032: 32 0.396116 0.470896 2.00000000 :BAN00033: 33 0.402773 0.484967 1.96473829 :BAN00034: 34 0.427537 0.515503 1.74965501 :BAN00035: 35 0.441573 0.567712 0.27596899 :BAN00036: 36 0.465406 0.631926 0.00963771 :BAN00037: 37 0.528944 0.673291 0.00000000 :BAN00038: 38 0.533872 0.737256 0.00000000 :BAN00039: 39 0.675714 0.800611 0.00000000 :BAN00040: 40 0.728098 0.839318 0.00000000 :BAN00041: 41 0.789241 0.889534 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56696 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129563 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2210 0.0310 2.1344 4.3333 0.0000 1.2454 1.2951 1.1713 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1426 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.121213 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5003 0.2533 0.0646 0.3721 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.637920 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.771824 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726290421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318403484 Ry :2S 001: 2S -59.244761827 Ry :2PP001: 2P* -50.946754154 Ry :2P 001: 2P -50.029350310 Ry :3S 001: 3S -5.914126386 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.300 0.000 0.000 265.300 :1S 002: 1S -860.156836229 Ry :2S 002: 2S -108.289542144 Ry :2PP002: 2P* -96.646049252 Ry :2P 002: 2P -93.958771163 Ry :3S 002: 3S -13.047637506 Ry :3PP002: 3P* -9.136647110 Ry :3P 002: 3P -8.767635068 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255673823 Ry :2S 003: 2S -29.454165033 Ry :2PP003: 2P* -23.783403615 Ry :2P 003: 2P -23.512334446 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009762 0.000000 14883.071110 14889.080872 :RTO002: 2 39.351800 0.000000 34991.528263 35030.880062 :RTO003: 3 61.081785 0.000000 6037.129992 6098.211777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0781806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903182 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903154 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001006 :DIS : CHARGE DISTANCE ( 0.0004651 for atom 1 spin 1) 0.0002126 :BIG check (qbig,qrms,qtot) 0.155D-03 0.211D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01693 DISTAN 0.0000869 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001589 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9592 Expected 0.1223 Next 0.0824 All 0.9599 :INFO : Bounds 0.126D+00 0.200D+00 0.121D+01 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 0.959 PRED 0.122 NEXT 0.082 :INFO : DMIXM and Projections 0.126D+00 0.824D-01 :DIRP : |BROYD|= 0.498D-03 |PRATT|= 0.209D-03 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.936D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903035 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991235 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.865 0.000 0.000 -85.865 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.865 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.865000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 2.01435 *10**21 V / m**2 V20 TOT/SRF= 1.74448 -0.02475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00718 0.00000 0.00000 -1.00718 0.00000 0.00000 0.00000 -1.00718 0.00000 0.00000 -1.00718 0.00000 0.00000 0.00000 2.01435 0.00000 0.00000 2.01435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.62806 *10**21 V / m**2 V20 TOT/SRF= 2.27596 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31403 0.00000 0.00000 -1.31403 0.00000 0.00000 0.00000 -1.31403 0.00000 0.00000 -1.31403 0.00000 0.00000 0.00000 2.62806 0.00000 0.00000 2.62806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.81648 *10**21 V / m**2 V20 TOT/SRF= -0.70709 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40824 0.00000 0.00000 0.40824 0.00000 0.00000 0.00000 0.40824 0.00000 0.00000 0.40824 0.00000 0.00000 0.00000 -0.81648 0.00000 0.00000 -0.81648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.313 0.000 0.000 -350.313 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333244E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929805E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929805E-02 :DEN : DENSITY INTEGRALS = -6541.708027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08471 -0.08471 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99559 -0.99559 :VZERO:v0,v0c,v0x -0.74696 -0.08471 -0.66225 v5,v5c,v5x -0.74696 -0.08471 -0.66225 :VZERY:v0,v0c,v0x -1.76211 -0.99559 -0.76652 v5,v5c,v5x -1.76211 -0.99559 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253341 -3.4253341 -3.4190472 -3.4188427 -3.4188427 :EIG00006: -3.4176102 -2.4780723 -2.0547597 -2.0547597 -2.0546396 :EIG00011: -2.0546396 -2.0545820 -2.0537166 -2.0533028 -2.0532654 :EIG00016: -2.0524584 -2.0521987 -1.0823699 -1.0823699 -1.0811730 :EIG00021: -0.3962147 -0.2535473 0.0990707 0.2382334 0.2508572 :EIG00026: 0.2508572 0.3005839 0.3412006 0.3412006 0.4096022 :EIG00031: 0.4164668 0.4627148 0.4816331 0.4816331 0.5101846 :EIG00036: 0.6164396 0.6657215 0.6657215 0.7163373 0.7707284 :EIG00041: 0.8426094 0.8547141 0.8592056 0.8878543 0.8878543 :EIG00046: 0.9089339 1.1133248 1.1964567 1.1964567 1.2130246 :EIG00051: 1.2539217 1.2539217 1.4579000 1.4732324 1.4738554 :EIG00056: 1.4738554 1.4876794 1.5586870 1.6443978 1.6870099 :EIG00061: 1.8240237 1.8338447 1.8985751 1.8985751 1.9211097 :EIG00066: 1.9211097 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250857 0.282395 2.00000000 :BAN00027: 27 0.263041 0.309208 2.00000000 :BAN00028: 28 0.294231 0.341201 2.00000000 :BAN00029: 29 0.314055 0.374086 2.00000000 :BAN00030: 30 0.349045 0.414085 2.00000000 :BAN00031: 31 0.353385 0.462839 2.00000000 :BAN00032: 32 0.396106 0.470896 2.00000000 :BAN00033: 33 0.402760 0.484954 1.96474277 :BAN00034: 34 0.427521 0.515490 1.74969747 :BAN00035: 35 0.441553 0.567704 0.27596037 :BAN00036: 36 0.465406 0.631924 0.00959940 :BAN00037: 37 0.528933 0.673283 0.00000000 :BAN00038: 38 0.533862 0.737258 0.00000000 :BAN00039: 39 0.675716 0.800604 0.00000000 :BAN00040: 40 0.728098 0.839319 0.00000000 :BAN00041: 41 0.789241 0.889527 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97382 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129682 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4677 6.2211 0.0310 2.1344 4.3333 0.0000 1.2454 1.2950 1.1712 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1427 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.111348 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5002 0.2533 0.0646 0.3720 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.638565 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3352 0.0092 0.3193 :VZZ003: EFG INSIDE SPHERE 3 = -0.772112 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726671438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318412019 Ry :2S 001: 2S -59.244780561 Ry :2PP001: 2P* -50.946771626 Ry :2P 001: 2P -50.029367892 Ry :3S 001: 3S -5.914145521 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.763 0.000 0.000 264.763 :1S 002: 1S -860.156840762 Ry :2S 002: 2S -108.289543808 Ry :2PP002: 2P* -96.646051456 Ry :2P 002: 2P -93.958773297 Ry :3S 002: 3S -13.047633785 Ry :3PP002: 3P* -9.136643428 Ry :3P 002: 3P -8.767631326 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255722080 Ry :2S 003: 2S -29.454198064 Ry :2PP003: 2P* -23.783438371 Ry :2P 003: 2P -23.512369092 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009742 0.000000 14883.070538 14889.080280 :RTO002: 2 39.351684 0.000000 34991.528530 35030.880214 :RTO003: 3 61.081916 0.000000 6037.130135 6098.212050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902763 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903035 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000826 :DIS : CHARGE DISTANCE ( 0.0003149 for atom 1 spin 1) 0.0001558 :BIG check (qbig,qrms,qtot) 0.105D-03 0.144D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01690 DISTAN 0.0000633 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0001138 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.7221 Expected 0.0824 Next 0.2460 All 0.7167 :INFO : Bounds 0.176D+00 0.200D+00 0.407D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 3.965 RED 0.722 PRED 0.082 NEXT 0.246 :INFO : DMIXM and Projections 0.176D+00 0.246D+00 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.215D-03 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.370D-02 |PRATT|= 0.937D-03 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290229 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902610 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991266 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.550 0.000 0.000 -85.550 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.550 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.01684 *10**21 V / m**2 V20 TOT/SRF= 1.74663 -0.02469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00842 0.00000 0.00000 -1.00842 0.00000 0.00000 0.00000 -1.00842 0.00000 0.00000 -1.00842 0.00000 0.00000 0.00000 2.01684 0.00000 0.00000 2.01684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62636 *10**21 V / m**2 V20 TOT/SRF= 2.27449 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31318 0.00000 0.00000 -1.31318 0.00000 0.00000 0.00000 -1.31318 0.00000 0.00000 -1.31318 0.00000 0.00000 0.00000 2.62636 0.00000 0.00000 2.62636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81883 *10**21 V / m**2 V20 TOT/SRF= -0.70913 -0.04032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40942 0.00000 0.00000 0.40942 0.00000 0.00000 0.00000 0.40942 0.00000 0.00000 0.40942 0.00000 0.00000 0.00000 -0.81883 0.00000 0.00000 -0.81883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.922 0.000 0.000 -348.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932057E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932057E-02 :DEN : DENSITY INTEGRALS = -6541.704797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74695 -0.08470 -0.66225 v5,v5c,v5x -0.74695 -0.08470 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99562 -0.76651 v5,v5c,v5x -1.76213 -0.99562 -0.76651 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253617 -3.4253617 -3.4191483 -3.4188705 -3.4188705 :EIG00006: -3.4177114 -2.4780773 -2.0547711 -2.0547711 -2.0546511 :EIG00011: -2.0546511 -2.0545928 -2.0537274 -2.0533156 -2.0532782 :EIG00016: -2.0524711 -2.0522114 -1.0823694 -1.0823694 -1.0811853 :EIG00021: -0.3962166 -0.2535508 0.0990667 0.2382268 0.2508241 :EIG00026: 0.2508241 0.3005774 0.3411787 0.3411787 0.4095469 :EIG00031: 0.4164012 0.4626970 0.4815942 0.4815942 0.5101747 :EIG00036: 0.6164506 0.6656956 0.6656956 0.7163360 0.7707230 :EIG00041: 0.8426139 0.8547018 0.8592025 0.8878515 0.8878515 :EIG00046: 0.9089095 1.1133115 1.1964551 1.1964551 1.2130199 :EIG00051: 1.2539235 1.2539235 1.4578954 1.4732304 1.4738486 :EIG00056: 1.4738486 1.4876787 1.5586823 1.6443986 1.6870180 :EIG00061: 1.8240086 1.8338372 1.8985829 1.8985829 1.9210996 :EIG00066: 1.9210996 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250824 0.282389 2.00000000 :BAN00027: 27 0.263035 0.309198 2.00000000 :BAN00028: 28 0.294218 0.341179 2.00000000 :BAN00029: 29 0.314041 0.374063 2.00000000 :BAN00030: 30 0.349021 0.414022 2.00000000 :BAN00031: 31 0.353349 0.462821 2.00000000 :BAN00032: 32 0.396073 0.470889 2.00000000 :BAN00033: 33 0.402716 0.484913 1.96475847 :BAN00034: 34 0.427473 0.515450 1.74980129 :BAN00035: 35 0.441497 0.567675 0.27592300 :BAN00036: 36 0.465393 0.631929 0.00951724 :BAN00037: 37 0.528900 0.673257 0.00000000 :BAN00038: 38 0.533829 0.737251 0.00000000 :BAN00039: 39 0.675711 0.800588 0.00000000 :BAN00040: 40 0.728107 0.839321 0.00000000 :BAN00041: 41 0.789241 0.889522 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97378 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2214 0.0310 2.1344 4.3333 0.0000 1.2457 1.2948 1.1711 2.5098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2176 0.3982 0.2522 6.1430 0.3932 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.087685 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2791 1.5002 0.2533 0.0646 0.3720 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.639636 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279826 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2858 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.772402 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728204203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9622017212 = 26.2722822683 sum_i Sigma_oo(i)*n(i)/2= 82.5369611171 *n/2= 82.5262490696 :EORB -0.670902644558 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318420678 Ry :2S 001: 2S -59.244823717 Ry :2PP001: 2P* -50.946810500 Ry :2P 001: 2P -50.029407141 Ry :3S 001: 3S -5.914200075 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.899 0.000 0.000 263.899 :1S 002: 1S -860.156861679 Ry :2S 002: 2S -108.289560603 Ry :2PP002: 2P* -96.646068930 Ry :2P 002: 2P -93.958790686 Ry :3S 002: 3S -13.047645912 Ry :3PP002: 3P* -9.136655600 Ry :3P 002: 3P -8.767643455 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255768725 Ry :2S 003: 2S -29.454226186 Ry :2PP003: 2P* -23.783468597 Ry :2P 003: 2P -23.512399184 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009743 0.000000 14883.069391 14889.079134 :RTO002: 2 39.351810 0.000000 34991.528675 35030.880484 :RTO003: 3 61.081927 0.000000 6037.130327 6098.212254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776345 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902060 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290229 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902610 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000547 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000352 :DIS : CHARGE DISTANCE ( 0.0000729 for atom 1 spin 1) 0.0000581 :BIG check (qbig,qrms,qtot) 0.243D-04 0.422D-04 0.581D-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 10.01664 DISTAN 0.0000229 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0000208 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 0.2864 Expected 0.2460 Next 0.6075 All 0.1956 :INFO : Bounds 0.351D+00 0.200D+00 0.165D+00 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 3.809 RED 0.286 PRED 0.246 NEXT 0.608 :INFO : DMIXM and Projections 0.165D+00 0.608D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.698D-04 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.415D-03 |PRATT|= 0.171D-03 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991349 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 85.023 0.000 0.000 -85.023 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.023 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.023000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.02008 *10**21 V / m**2 V20 TOT/SRF= 1.74944 -0.02469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01004 0.00000 0.00000 -1.01004 0.00000 0.00000 0.00000 -1.01004 0.00000 0.00000 -1.01004 0.00000 0.00000 0.00000 2.02008 0.00000 0.00000 2.02008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62900 *10**21 V / m**2 V20 TOT/SRF= 2.27678 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31450 0.00000 0.00000 -1.31450 0.00000 0.00000 0.00000 -1.31450 0.00000 0.00000 -1.31450 0.00000 0.00000 0.00000 2.62900 0.00000 0.00000 2.62900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81881 *10**21 V / m**2 V20 TOT/SRF= -0.70911 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40940 0.00000 0.00000 0.40940 0.00000 0.00000 0.00000 0.40940 0.00000 0.00000 0.40940 0.00000 0.00000 0.00000 -0.81881 0.00000 0.00000 -0.81881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.671 0.000 0.000 -349.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330154E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932171E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932171E-02 :DEN : DENSITY INTEGRALS = -6541.705687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74694 -0.08469 -0.66225 v5,v5c,v5x -0.74694 -0.08469 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99562 -0.76651 v5,v5c,v5x -1.76213 -0.99562 -0.76651 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253478 -3.4253478 -3.4191350 -3.4188566 -3.4188566 :EIG00006: -3.4176981 -2.4780613 -2.0547768 -2.0547768 -2.0546568 :EIG00011: -2.0546568 -2.0545990 -2.0537335 -2.0533202 -2.0532829 :EIG00016: -2.0524757 -2.0522160 -1.0823551 -1.0823551 -1.0811696 :EIG00021: -0.3962218 -0.2535571 0.0990668 0.2382304 0.2508278 :EIG00026: 0.2508278 0.3005866 0.3411793 0.3411793 0.4095557 :EIG00031: 0.4164108 0.4627086 0.4816009 0.4816009 0.5101874 :EIG00036: 0.6164557 0.6656996 0.6656996 0.7163351 0.7707221 :EIG00041: 0.8426236 0.8547045 0.8592116 0.8878604 0.8878604 :EIG00046: 0.9089119 1.1133159 1.1964554 1.1964554 1.2130208 :EIG00051: 1.2539224 1.2539224 1.4578943 1.4732281 1.4738506 :EIG00056: 1.4738506 1.4876791 1.5586841 1.6444003 1.6870250 :EIG00061: 1.8240090 1.8338401 1.8985848 1.8985848 1.9211028 :EIG00066: 1.9211028 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250828 0.282390 2.00000000 :BAN00027: 27 0.263038 0.309207 2.00000000 :BAN00028: 28 0.294220 0.341179 2.00000000 :BAN00029: 29 0.314045 0.374072 2.00000000 :BAN00030: 30 0.349028 0.414031 2.00000000 :BAN00031: 31 0.353355 0.462832 2.00000000 :BAN00032: 32 0.396082 0.470892 2.00000000 :BAN00033: 33 0.402726 0.484920 1.96475242 :BAN00034: 34 0.427482 0.515456 1.74979494 :BAN00035: 35 0.441507 0.567681 0.27591501 :BAN00036: 36 0.465395 0.631935 0.00953763 :BAN00037: 37 0.528910 0.673261 0.00000000 :BAN00038: 38 0.533840 0.737252 0.00000000 :BAN00039: 39 0.675711 0.800593 0.00000000 :BAN00040: 40 0.728113 0.839326 0.00000000 :BAN00041: 41 0.789245 0.889530 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2221 0.0310 2.1342 4.3332 0.0000 1.2492 1.2968 1.1653 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1437 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.866185 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691332 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658203 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279451 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778079 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728873381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318418683 Ry :2S 001: 2S -59.244812525 Ry :2PP001: 2P* -50.946800441 Ry :2P 001: 2P -50.029396983 Ry :3S 001: 3S -5.914185683 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.307 0.000 0.000 264.307 :1S 002: 1S -860.156853224 Ry :2S 002: 2S -108.289555653 Ry :2PP002: 2P* -96.646063252 Ry :2P 002: 2P -93.958785103 Ry :3S 002: 3S -13.047651022 Ry :3PP002: 3P* -9.136660741 Ry :3P 002: 3P -8.767648760 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255722658 Ry :2S 003: 2S -29.454193635 Ry :2PP003: 2P* -23.783434525 Ry :2P 003: 2P -23.512365208 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010805 0.000000 14883.069697 14889.080502 :RTO002: 2 39.347950 0.000000 34991.528407 35030.876358 :RTO003: 3 61.081117 0.000000 6037.130159 6098.211276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297143 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902995 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002708 :DIS : CHARGE DISTANCE ( 0.0004740 for atom 1 spin 1) 0.0002800 :BIG check (qbig,qrms,qtot) 0.158D-03 0.232D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01664 DISTAN 0.0002161 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004139 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 15.5532 Expected 0.6075 Next 0.0413 All 18.5258 :INFO : Bounds 0.823D-01 0.200D+00 0.242D+01 0.823D-01 :DIRM : MEMORY 8/8 RESCALE 3.836 RED 15.553 PRED 0.608 NEXT 0.041 :INFO : DMIXM and Projections 0.823D-01 0.413D-01 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.332D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.586D-03 |PRATT|= 0.159D-02 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.364 0.000 0.000 -85.364 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.364 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.01836 *10**21 V / m**2 V20 TOT/SRF= 1.74795 -0.02469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00918 0.00000 0.00000 -1.00918 0.00000 0.00000 0.00000 -1.00918 0.00000 0.00000 -1.00918 0.00000 0.00000 0.00000 2.01836 0.00000 0.00000 2.01836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62792 *10**21 V / m**2 V20 TOT/SRF= 2.27585 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31396 0.00000 0.00000 -1.31396 0.00000 0.00000 0.00000 -1.31396 0.00000 0.00000 -1.31396 0.00000 0.00000 0.00000 2.62792 0.00000 0.00000 2.62792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81893 *10**21 V / m**2 V20 TOT/SRF= -0.70921 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40946 0.00000 0.00000 0.40946 0.00000 0.00000 0.00000 0.40946 0.00000 0.00000 0.40946 0.00000 0.00000 0.00000 -0.81893 0.00000 0.00000 -0.81893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.425 0.000 0.000 -349.425 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148534E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148534E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932143E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932143E-02 :DEN : DENSITY INTEGRALS = -6541.705281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74695 -0.08470 -0.66225 v5,v5c,v5x -0.74695 -0.08470 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99562 -0.76651 v5,v5c,v5x -1.76213 -0.99562 -0.76651 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253547 -3.4253547 -3.4191301 -3.4188635 -3.4188635 :EIG00006: -3.4176933 -2.4780717 -2.0547717 -2.0547717 -2.0546517 :EIG00011: -2.0546517 -2.0545937 -2.0537282 -2.0533157 -2.0532783 :EIG00016: -2.0524712 -2.0522115 -1.0823655 -1.0823655 -1.0811784 :EIG00021: -0.3962174 -0.2535518 0.0990681 0.2382290 0.2508298 :EIG00026: 0.2508298 0.3005807 0.3411820 0.3411820 0.4095576 :EIG00031: 0.4164134 0.4627024 0.4816016 0.4816016 0.5101790 :EIG00036: 0.6164505 0.6657003 0.6657003 0.7163360 0.7707240 :EIG00041: 0.8426156 0.8547042 0.8592061 0.8878545 0.8878545 :EIG00046: 0.9089139 1.1133146 1.1964560 1.1964560 1.2130215 :EIG00051: 1.2539230 1.2539230 1.4578963 1.4732299 1.4738500 :EIG00056: 1.4738500 1.4876792 1.5586832 1.6443990 1.6870194 :EIG00061: 1.8240108 1.8338394 1.8985826 1.8985826 1.9211018 :EIG00066: 1.9211018 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250830 0.282391 2.00000000 :BAN00027: 27 0.263037 0.309202 2.00000000 :BAN00028: 28 0.294220 0.341182 2.00000000 :BAN00029: 29 0.314044 0.374069 2.00000000 :BAN00030: 30 0.349027 0.414034 2.00000000 :BAN00031: 31 0.353356 0.462826 2.00000000 :BAN00032: 32 0.396080 0.470891 2.00000000 :BAN00033: 33 0.402725 0.484920 1.96475531 :BAN00034: 34 0.427483 0.515458 1.74978388 :BAN00035: 35 0.441508 0.567681 0.27592796 :BAN00036: 36 0.465396 0.631930 0.00953286 :BAN00037: 37 0.528907 0.673261 0.00000000 :BAN00038: 38 0.533837 0.737253 0.00000000 :BAN00039: 39 0.675712 0.800592 0.00000000 :BAN00040: 40 0.728108 0.839322 0.00000000 :BAN00041: 41 0.789242 0.889525 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2491 1.2969 1.1653 2.5108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.869862 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658604 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279467 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778131 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728869584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318431077 Ry :2S 001: 2S -59.244821338 Ry :2PP001: 2P* -50.946809764 Ry :2P 001: 2P -50.029406260 Ry :3S 001: 3S -5.914188888 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.181 0.000 0.000 264.181 :1S 002: 1S -860.156859326 Ry :2S 002: 2S -108.289559448 Ry :2PP002: 2P* -96.646067567 Ry :2P 002: 2P -93.958789349 Ry :3S 002: 3S -13.047646348 Ry :3PP002: 3P* -9.136656021 Ry :3P 002: 3P -8.767643891 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255745154 Ry :2S 003: 2S -29.454211230 Ry :2PP003: 2P* -23.783452686 Ry :2P 003: 2P -23.512383333 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010800 0.000000 14883.069811 14889.080610 :RTO002: 2 39.347743 0.000000 34991.528654 35030.876397 :RTO003: 3 61.081225 0.000000 6037.130226 6098.211451 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002595 :DIS : CHARGE DISTANCE ( 0.0004852 for atom 1 spin 1) 0.0002715 :BIG check (qbig,qrms,qtot) 0.162D-03 0.234D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01670 DISTAN 0.0002086 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004035 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.9700 Expected 0.0413 Next 0.0297 All 0.9744 :INFO : Bounds 0.845D-01 0.200D+00 0.336D+01 0.845D-01 :DIRM : MEMORY 8/8 RESCALE 3.870 RED 0.970 PRED 0.041 NEXT 0.030 :INFO : DMIXM and Projections 0.845D-01 0.297D-01 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.332D-03 ANGLE= 141.6 DEGREES :DIRB : |BROYD|= 0.762D-03 |PRATT|= 0.159D-02 ANGLE= 142.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.244 0.000 0.000 -85.244 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.244 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.244000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.02029 *10**21 V / m**2 V20 TOT/SRF= 1.74962 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01014 0.00000 0.00000 -1.01014 0.00000 0.00000 0.00000 -1.01014 0.00000 0.00000 -1.01014 0.00000 0.00000 0.00000 2.02029 0.00000 0.00000 2.02029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62907 *10**21 V / m**2 V20 TOT/SRF= 2.27684 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31453 0.00000 0.00000 -1.31453 0.00000 0.00000 0.00000 -1.31453 0.00000 0.00000 -1.31453 0.00000 0.00000 0.00000 2.62907 0.00000 0.00000 2.62907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81935 *10**21 V / m**2 V20 TOT/SRF= -0.70958 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40968 0.00000 0.00000 0.40968 0.00000 0.00000 0.00000 0.40968 0.00000 0.00000 0.40968 0.00000 0.00000 0.00000 -0.81935 0.00000 0.00000 -0.81935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.560 0.000 0.000 -349.560 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329926E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329926E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932672E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932672E-02 :DEN : DENSITY INTEGRALS = -6541.705403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74694 -0.08469 -0.66225 v5,v5c,v5x -0.74694 -0.08469 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99563 -0.76650 v5,v5c,v5x -1.76213 -0.99563 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253512 -3.4253512 -3.4191434 -3.4188600 -3.4188600 :EIG00006: -3.4177065 -2.4780638 -2.0547749 -2.0547749 -2.0546549 :EIG00011: -2.0546549 -2.0545970 -2.0537315 -2.0533185 -2.0532811 :EIG00016: -2.0524739 -2.0522143 -1.0823572 -1.0823572 -1.0811722 :EIG00021: -0.3962204 -0.2535556 0.0990674 0.2382300 0.2508256 :EIG00026: 0.2508256 0.3005853 0.3411783 0.3411783 0.4095513 :EIG00031: 0.4164054 0.4627062 0.4815978 0.4815978 0.5101853 :EIG00036: 0.6164563 0.6656980 0.6656980 0.7163356 0.7707229 :EIG00041: 0.8426224 0.8547037 0.8592108 0.8878591 0.8878591 :EIG00046: 0.9089103 1.1133146 1.1964561 1.1964561 1.2130214 :EIG00051: 1.2539231 1.2539231 1.4578948 1.4732288 1.4738503 :EIG00056: 1.4738503 1.4876794 1.5586840 1.6444005 1.6870255 :EIG00061: 1.8240081 1.8338396 1.8985855 1.8985855 1.9211019 :EIG00066: 1.9211019 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250826 0.282390 2.00000000 :BAN00027: 27 0.263038 0.309206 2.00000000 :BAN00028: 28 0.294219 0.341178 2.00000000 :BAN00029: 29 0.314044 0.374070 2.00000000 :BAN00030: 30 0.349026 0.414026 2.00000000 :BAN00031: 31 0.353352 0.462830 2.00000000 :BAN00032: 32 0.396079 0.470892 2.00000000 :BAN00033: 33 0.402722 0.484916 1.96475503 :BAN00034: 34 0.427478 0.515453 1.74980259 :BAN00035: 35 0.441502 0.567679 0.27591451 :BAN00036: 36 0.465395 0.631935 0.00952787 :BAN00037: 37 0.528907 0.673259 0.00000000 :BAN00038: 38 0.533836 0.737252 0.00000000 :BAN00039: 39 0.675712 0.800591 0.00000000 :BAN00040: 40 0.728114 0.839326 0.00000000 :BAN00041: 41 0.789245 0.889529 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2492 1.2968 1.1653 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.864597 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658420 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778134 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728957185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318425816 Ry :2S 001: 2S -59.244819892 Ry :2PP001: 2P* -50.946807800 Ry :2P 001: 2P -50.029404342 Ry :3S 001: 3S -5.914191035 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.233 0.000 0.000 264.233 :1S 002: 1S -860.156853711 Ry :2S 002: 2S -108.289555470 Ry :2PP002: 2P* -96.646063206 Ry :2P 002: 2P -93.958785039 Ry :3S 002: 3S -13.047649182 Ry :3PP002: 3P* -9.136658909 Ry :3P 002: 3P -8.767646906 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255731876 Ry :2S 003: 2S -29.454199848 Ry :2PP003: 2P* -23.783441078 Ry :2P 003: 2P -23.512371739 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010806 0.000000 14883.069648 14889.080454 :RTO002: 2 39.347894 0.000000 34991.528483 35030.876377 :RTO003: 3 61.081139 0.000000 6037.130186 6098.211325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902863 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002747 :DIS : CHARGE DISTANCE ( 0.0005019 for atom 1 spin 1) 0.0002883 :BIG check (qbig,qrms,qtot) 0.167D-03 0.243D-03 0.288D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01665 DISTAN 0.0002187 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004196 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 1.0442 Expected 0.0297 Next 0.0274 All 1.0403 :INFO : Bounds 0.812D-01 0.200D+00 0.365D+01 0.812D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 1.044 PRED 0.030 NEXT 0.027 :INFO : DMIXM and Projections 0.812D-01 0.274D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.338D-03 ANGLE= 153.9 DEGREES :DIRB : |BROYD|= 0.630D-03 |PRATT|= 0.159D-02 ANGLE= 152.6 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.327 0.000 0.000 -85.327 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.327 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.327000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 2.02372 *10**21 V / m**2 V20 TOT/SRF= 1.75260 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01186 0.00000 0.00000 -1.01186 0.00000 0.00000 0.00000 -1.01186 0.00000 0.00000 -1.01186 0.00000 0.00000 0.00000 2.02372 0.00000 0.00000 2.02372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63011 *10**21 V / m**2 V20 TOT/SRF= 2.27774 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31506 0.00000 0.00000 -1.31506 0.00000 0.00000 0.00000 -1.31506 0.00000 0.00000 -1.31506 0.00000 0.00000 0.00000 2.63011 0.00000 0.00000 2.63011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81936 *10**21 V / m**2 V20 TOT/SRF= -0.70958 -0.04032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40968 0.00000 0.00000 0.40968 0.00000 0.00000 0.00000 0.40968 0.00000 0.00000 0.40968 0.00000 0.00000 0.00000 -0.81936 0.00000 0.00000 -0.81936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.882 0.000 0.000 -349.882 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932956E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932956E-02 :DEN : DENSITY INTEGRALS = -6541.705810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74694 -0.08469 -0.66225 v5,v5c,v5x -0.74694 -0.08469 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99563 -0.76650 v5,v5c,v5x -1.76213 -0.99563 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253471 -3.4253471 -3.4191559 -3.4188558 -3.4188558 :EIG00006: -3.4177190 -2.4780581 -2.0547723 -2.0547723 -2.0546523 :EIG00011: -2.0546523 -2.0545946 -2.0537291 -2.0533153 -2.0532780 :EIG00016: -2.0524707 -2.0522111 -1.0823513 -1.0823513 -1.0811676 :EIG00021: -0.3962217 -0.2535572 0.0990675 0.2382313 0.2508225 :EIG00026: 0.2508225 0.3005897 0.3411758 0.3411758 0.4095455 :EIG00031: 0.4163976 0.4627107 0.4815949 0.4815949 0.5101918 :EIG00036: 0.6164605 0.6656977 0.6656977 0.7163355 0.7707237 :EIG00041: 0.8426279 0.8547039 0.8592146 0.8878625 0.8878625 :EIG00046: 0.9089068 1.1133143 1.1964571 1.1964571 1.2130223 :EIG00051: 1.2539235 1.2539235 1.4578930 1.4732290 1.4738512 :EIG00056: 1.4738512 1.4876795 1.5586854 1.6444015 1.6870297 :EIG00061: 1.8240057 1.8338392 1.8985877 1.8985877 1.9211019 :EIG00066: 1.9211019 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250822 0.282391 2.00000000 :BAN00027: 27 0.263038 0.309210 2.00000000 :BAN00028: 28 0.294219 0.341176 2.00000000 :BAN00029: 29 0.314045 0.374072 2.00000000 :BAN00030: 30 0.349026 0.414019 2.00000000 :BAN00031: 31 0.353348 0.462834 2.00000000 :BAN00032: 32 0.396078 0.470894 2.00000000 :BAN00033: 33 0.402719 0.484913 1.96475582 :BAN00034: 34 0.427475 0.515450 1.74981854 :BAN00035: 35 0.441498 0.567678 0.27590152 :BAN00036: 36 0.465395 0.631939 0.00952021 :BAN00037: 37 0.528907 0.673259 0.00000000 :BAN00038: 38 0.533836 0.737253 0.00000000 :BAN00039: 39 0.675713 0.800591 0.00000000 :BAN00040: 40 0.728118 0.839329 0.00000000 :BAN00041: 41 0.789247 0.889532 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97378 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2492 1.2968 1.1652 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.859394 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658287 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778086 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728909929 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318426070 Ry :2S 001: 2S -59.244820098 Ry :2PP001: 2P* -50.946807987 Ry :2P 001: 2P -50.029404531 Ry :3S 001: 3S -5.914192321 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.399 0.000 0.000 264.399 :1S 002: 1S -860.156841635 Ry :2S 002: 2S -108.289545378 Ry :2PP002: 2P* -96.646052693 Ry :2P 002: 2P -93.958774582 Ry :3S 002: 3S -13.047645977 Ry :3PP002: 3P* -9.136655771 Ry :3P 002: 3P -8.767643901 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255720085 Ry :2S 003: 2S -29.454190626 Ry :2PP003: 2P* -23.783431556 Ry :2P 003: 2P -23.512362237 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010824 0.000000 14883.069650 14889.080474 :RTO002: 2 39.347937 0.000000 34991.528304 35030.876240 :RTO003: 3 61.081076 0.000000 6037.130142 6098.211218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000928 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002832 :DIS : CHARGE DISTANCE ( 0.0005176 for atom 1 spin 1) 0.0003008 :BIG check (qbig,qrms,qtot) 0.173D-03 0.252D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01666 DISTAN 0.0002263 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004348 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0355 Expected 0.0274 Next 0.0249 All 1.0362 :INFO : Bounds 0.783D-01 0.200D+00 0.402D+01 0.783D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 1.036 PRED 0.027 NEXT 0.025 :INFO : DMIXM and Projections 0.783D-01 0.249D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.340D-03 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.585D-03 |PRATT|= 0.159D-02 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976437 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.483 0.000 0.000 -85.483 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.483 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.483000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.02073 *10**21 V / m**2 V20 TOT/SRF= 1.75001 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01037 0.00000 0.00000 -1.01037 0.00000 0.00000 0.00000 -1.01037 0.00000 0.00000 -1.01037 0.00000 0.00000 0.00000 2.02073 0.00000 0.00000 2.02073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62992 *10**21 V / m**2 V20 TOT/SRF= 2.27758 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31496 0.00000 0.00000 -1.31496 0.00000 0.00000 0.00000 -1.31496 0.00000 0.00000 -1.31496 0.00000 0.00000 0.00000 2.62992 0.00000 0.00000 2.62992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81967 *10**21 V / m**2 V20 TOT/SRF= -0.70986 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40984 0.00000 0.00000 0.40984 0.00000 0.00000 0.00000 0.40984 0.00000 0.00000 0.40984 0.00000 0.00000 0.00000 -0.81967 0.00000 0.00000 -0.81967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.726 0.000 0.000 -349.726 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330067E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330067E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932998E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932998E-02 :DEN : DENSITY INTEGRALS = -6541.705611 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08469 -0.08469 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74694 -0.08469 -0.66225 v5,v5c,v5x -0.74694 -0.08469 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99563 -0.76650 v5,v5c,v5x -1.76213 -0.99563 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253504 -3.4253504 -3.4191431 -3.4188592 -3.4188592 :EIG00006: -3.4177063 -2.4780605 -2.0547737 -2.0547737 -2.0546536 :EIG00011: -2.0546536 -2.0545958 -2.0537304 -2.0533169 -2.0532796 :EIG00016: -2.0524724 -2.0522127 -1.0823542 -1.0823542 -1.0811690 :EIG00021: -0.3962207 -0.2535560 0.0990679 0.2382301 0.2508257 :EIG00026: 0.2508257 0.3005858 0.3411782 0.3411782 0.4095518 :EIG00031: 0.4164056 0.4627068 0.4815982 0.4815982 0.5101862 :EIG00036: 0.6164583 0.6656988 0.6656988 0.7163360 0.7707233 :EIG00041: 0.8426247 0.8547039 0.8592132 0.8878611 0.8878611 :EIG00046: 0.9089104 1.1133155 1.1964566 1.1964566 1.2130222 :EIG00051: 1.2539232 1.2539232 1.4578951 1.4732290 1.4738510 :EIG00056: 1.4738510 1.4876798 1.5586844 1.6444011 1.6870280 :EIG00061: 1.8240082 1.8338403 1.8985863 1.8985863 1.9211026 :EIG00066: 1.9211026 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250826 0.282391 2.00000000 :BAN00027: 27 0.263038 0.309206 2.00000000 :BAN00028: 28 0.294220 0.341178 2.00000000 :BAN00029: 29 0.314044 0.374070 2.00000000 :BAN00030: 30 0.349026 0.414026 2.00000000 :BAN00031: 31 0.353352 0.462831 2.00000000 :BAN00032: 32 0.396079 0.470893 2.00000000 :BAN00033: 33 0.402722 0.484917 1.96475569 :BAN00034: 34 0.427479 0.515454 1.74980280 :BAN00035: 35 0.441503 0.567680 0.27591352 :BAN00036: 36 0.465395 0.631937 0.00952799 :BAN00037: 37 0.528907 0.673260 0.00000000 :BAN00038: 38 0.533837 0.737253 0.00000000 :BAN00039: 39 0.675712 0.800592 0.00000000 :BAN00040: 40 0.728116 0.839327 0.00000000 :BAN00041: 41 0.789246 0.889531 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2492 1.2968 1.1653 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.864428 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658415 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279442 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778140 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728892039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318429648 Ry :2S 001: 2S -59.244821190 Ry :2PP001: 2P* -50.946809420 Ry :2P 001: 2P -50.029405933 Ry :3S 001: 3S -5.914190323 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.317 0.000 0.000 264.317 :1S 002: 1S -860.156848284 Ry :2S 002: 2S -108.289550996 Ry :2PP002: 2P* -96.646058535 Ry :2P 002: 2P -93.958780394 Ry :3S 002: 3S -13.047647659 Ry :3PP002: 3P* -9.136657410 Ry :3P 002: 3P -8.767645463 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255724842 Ry :2S 003: 2S -29.454194277 Ry :2PP003: 2P* -23.783435337 Ry :2P 003: 2P -23.512366009 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010808 0.000000 14883.069697 14889.080506 :RTO002: 2 39.347904 0.000000 34991.528424 35030.876328 :RTO003: 3 61.081105 0.000000 6037.130159 6098.211264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005003 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002771 :DIS : CHARGE DISTANCE ( 0.0005003 for atom 1 spin 1) 0.0002902 :BIG check (qbig,qrms,qtot) 0.167D-03 0.243D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01667 DISTAN 0.0002187 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004204 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.9667 Expected 0.0249 Next 0.0281 All 0.9668 :INFO : Bounds 0.810D-01 0.200D+00 0.356D+01 0.810D-01 :DIRM : MEMORY 8/8 RESCALE 3.971 RED 0.967 PRED 0.025 NEXT 0.028 :INFO : DMIXM and Projections 0.810D-01 0.281D-01 :DIRP : |BROYD|= 0.464D-04 |PRATT|= 0.343D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.159D-02 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902377 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976431 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.409 0.000 0.000 -85.409 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.409 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.01797 *10**21 V / m**2 V20 TOT/SRF= 1.74761 -0.02469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00898 0.00000 0.00000 -1.00898 0.00000 0.00000 0.00000 -1.00898 0.00000 0.00000 -1.00898 0.00000 0.00000 0.00000 2.01797 0.00000 0.00000 2.01797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63025 *10**21 V / m**2 V20 TOT/SRF= 2.27786 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31512 0.00000 0.00000 -1.31512 0.00000 0.00000 0.00000 -1.31512 0.00000 0.00000 -1.31512 0.00000 0.00000 0.00000 2.63025 0.00000 0.00000 2.63025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.82000 *10**21 V / m**2 V20 TOT/SRF= -0.71014 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41000 0.00000 0.00000 0.41000 0.00000 0.00000 0.00000 0.41000 0.00000 0.00000 0.41000 0.00000 0.00000 0.00000 -0.82000 0.00000 0.00000 -0.82000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.609 0.000 0.000 -349.609 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933193E-02 :DEN : DENSITY INTEGRALS = -6541.705540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74694 -0.08470 -0.66225 v5,v5c,v5x -0.74694 -0.08470 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99563 -0.76650 v5,v5c,v5x -1.76213 -0.99563 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253526 -3.4253526 -3.4191373 -3.4188614 -3.4188614 :EIG00006: -3.4177005 -2.4780598 -2.0547756 -2.0547756 -2.0546555 :EIG00011: -2.0546555 -2.0545977 -2.0537323 -2.0533187 -2.0532813 :EIG00016: -2.0524742 -2.0522145 -1.0823537 -1.0823537 -1.0811682 :EIG00021: -0.3962208 -0.2535562 0.0990676 0.2382288 0.2508270 :EIG00026: 0.2508270 0.3005834 0.3411790 0.3411790 0.4095545 :EIG00031: 0.4164090 0.4627040 0.4815996 0.4815996 0.5101831 :EIG00036: 0.6164591 0.6656992 0.6656992 0.7163368 0.7707222 :EIG00041: 0.8426249 0.8547037 0.8592139 0.8878617 0.8878617 :EIG00046: 0.9089120 1.1133170 1.1964560 1.1964560 1.2130218 :EIG00051: 1.2539232 1.2539232 1.4578961 1.4732293 1.4738514 :EIG00056: 1.4738514 1.4876800 1.5586843 1.6444014 1.6870291 :EIG00061: 1.8240097 1.8338412 1.8985863 1.8985863 1.9211036 :EIG00066: 1.9211036 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250827 0.282390 2.00000000 :BAN00027: 27 0.263037 0.309204 2.00000000 :BAN00028: 28 0.294219 0.341179 2.00000000 :BAN00029: 29 0.314044 0.374070 2.00000000 :BAN00030: 30 0.349026 0.414030 2.00000000 :BAN00031: 31 0.353354 0.462828 2.00000000 :BAN00032: 32 0.396079 0.470893 2.00000000 :BAN00033: 33 0.402723 0.484918 1.96475505 :BAN00034: 34 0.427481 0.515455 1.74979468 :BAN00035: 35 0.441505 0.567680 0.27591732 :BAN00036: 36 0.465395 0.631938 0.00953295 :BAN00037: 37 0.528907 0.673261 0.00000000 :BAN00038: 38 0.533837 0.737252 0.00000000 :BAN00039: 39 0.675712 0.800593 0.00000000 :BAN00040: 40 0.728116 0.839327 0.00000000 :BAN00041: 41 0.789247 0.889531 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130642 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2492 1.2969 1.1653 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.866959 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658369 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279442 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778190 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728910798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318426374 Ry :2S 001: 2S -59.244819496 Ry :2PP001: 2P* -50.946807514 Ry :2P 001: 2P -50.029404046 Ry :3S 001: 3S -5.914189863 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.245 0.000 0.000 264.245 :1S 002: 1S -860.156850775 Ry :2S 002: 2S -108.289553153 Ry :2PP002: 2P* -96.646060736 Ry :2P 002: 2P -93.958782588 Ry :3S 002: 3S -13.047649596 Ry :3PP002: 3P* -9.136659340 Ry :3P 002: 3P -8.767647388 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255728961 Ry :2S 003: 2S -29.454195336 Ry :2PP003: 2P* -23.783436718 Ry :2P 003: 2P -23.512367371 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010802 0.000000 14883.069596 14889.080398 :RTO002: 2 39.347936 0.000000 34991.528462 35030.876397 :RTO003: 3 61.081104 0.000000 6037.130187 6098.211291 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902916 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902377 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002782 :DIS : CHARGE DISTANCE ( 0.0004981 for atom 1 spin 1) 0.0002916 :BIG check (qbig,qrms,qtot) 0.166D-03 0.243D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01667 DISTAN 0.0002175 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004172 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 0.9934 Expected 0.0281 Next 0.0262 All 0.9926 :INFO : Bounds 0.816D-01 0.200D+00 0.382D+01 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 0.993 PRED 0.028 NEXT 0.026 :INFO : DMIXM and Projections 0.816D-01 0.262D-01 :DIRP : |BROYD|= 0.379D-04 |PRATT|= 0.344D-03 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.159D-02 ANGLE= 76.6 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902428 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.364 0.000 0.000 -85.364 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.364 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.02029 *10**21 V / m**2 V20 TOT/SRF= 1.74962 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01014 0.00000 0.00000 -1.01014 0.00000 0.00000 0.00000 -1.01014 0.00000 0.00000 -1.01014 0.00000 0.00000 0.00000 2.02029 0.00000 0.00000 2.02029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63011 *10**21 V / m**2 V20 TOT/SRF= 2.27775 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31506 0.00000 0.00000 -1.31506 0.00000 0.00000 0.00000 -1.31506 0.00000 0.00000 -1.31506 0.00000 0.00000 0.00000 2.63011 0.00000 0.00000 2.63011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81985 *10**21 V / m**2 V20 TOT/SRF= -0.71001 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40992 0.00000 0.00000 0.40992 0.00000 0.00000 0.00000 0.40992 0.00000 0.00000 0.40992 0.00000 0.00000 0.00000 -0.81985 0.00000 0.00000 -0.81985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.728 0.000 0.000 -349.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330114E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933110E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933110E-02 :DEN : DENSITY INTEGRALS = -6541.705630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74694 -0.08470 -0.66225 v5,v5c,v5x -0.74694 -0.08470 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99563 -0.76650 v5,v5c,v5x -1.76213 -0.99563 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253508 -3.4253508 -3.4191403 -3.4188596 -3.4188596 :EIG00006: -3.4177034 -2.4780606 -2.0547733 -2.0547733 -2.0546533 :EIG00011: -2.0546533 -2.0545955 -2.0537300 -2.0533166 -2.0532792 :EIG00016: -2.0524720 -2.0522124 -1.0823546 -1.0823546 -1.0811689 :EIG00021: -0.3962204 -0.2535557 0.0990683 0.2382301 0.2508265 :EIG00026: 0.2508265 0.3005853 0.3411788 0.3411788 0.4095533 :EIG00031: 0.4164074 0.4627063 0.4815991 0.4815991 0.5101853 :EIG00036: 0.6164580 0.6656992 0.6656992 0.7163363 0.7707234 :EIG00041: 0.8426241 0.8547041 0.8592133 0.8878610 0.8878610 :EIG00046: 0.9089112 1.1133159 1.1964567 1.1964567 1.2130224 :EIG00051: 1.2539233 1.2539233 1.4578957 1.4732291 1.4738510 :EIG00056: 1.4738510 1.4876800 1.5586843 1.6444011 1.6870280 :EIG00061: 1.8240088 1.8338406 1.8985862 1.8985862 1.9211028 :EIG00066: 1.9211028 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250827 0.282391 2.00000000 :BAN00027: 27 0.263038 0.309206 2.00000000 :BAN00028: 28 0.294220 0.341179 2.00000000 :BAN00029: 29 0.314044 0.374071 2.00000000 :BAN00030: 30 0.349027 0.414028 2.00000000 :BAN00031: 31 0.353353 0.462830 2.00000000 :BAN00032: 32 0.396080 0.470893 2.00000000 :BAN00033: 33 0.402723 0.484918 1.96475559 :BAN00034: 34 0.427480 0.515455 1.74979915 :BAN00035: 35 0.441504 0.567680 0.27591584 :BAN00036: 36 0.465396 0.631937 0.00952942 :BAN00037: 37 0.528908 0.673260 0.00000000 :BAN00038: 38 0.533837 0.737253 0.00000000 :BAN00039: 39 0.675713 0.800593 0.00000000 :BAN00040: 40 0.728115 0.839327 0.00000000 :BAN00041: 41 0.789246 0.889531 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2492 1.2968 1.1653 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.865450 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658454 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279444 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778157 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999994 :SUM : SUM OF EIGENVALUES = -86.728866594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318431744 Ry :2S 001: 2S -59.244821958 Ry :2PP001: 2P* -50.946810366 Ry :2P 001: 2P -50.029406863 Ry :3S 001: 3S -5.914189647 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.317 0.000 0.000 264.317 :1S 002: 1S -860.156847950 Ry :2S 002: 2S -108.289550718 Ry :2PP002: 2P* -96.646058250 Ry :2P 002: 2P -93.958780109 Ry :3S 002: 3S -13.047647316 Ry :3PP002: 3P* -9.136657065 Ry :3P 002: 3P -8.767645115 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255724501 Ry :2S 003: 2S -29.454194177 Ry :2PP003: 2P* -23.783435211 Ry :2P 003: 2P -23.512365885 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010804 0.000000 14883.069727 14889.080532 :RTO002: 2 39.347894 0.000000 34991.528433 35030.876327 :RTO003: 3 61.081106 0.000000 6037.130155 6098.211261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902428 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002758 :DIS : CHARGE DISTANCE ( 0.0004945 for atom 1 spin 1) 0.0002874 :BIG check (qbig,qrms,qtot) 0.165D-03 0.241D-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 10.01668 DISTAN 0.0002169 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004171 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9984 Expected 0.0262 Next 0.0263 All 0.9995 :INFO : Bounds 0.817D-01 0.200D+00 0.380D+01 0.817D-01 :DIRM : MEMORY 8/8 RESCALE 3.991 RED 0.998 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.817D-01 0.263D-01 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.344D-03 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.910D-04 |PRATT|= 0.159D-02 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290412 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902440 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976432 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.411 0.000 0.000 -85.411 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.411 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.411000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.01996 *10**21 V / m**2 V20 TOT/SRF= 1.74934 -0.02469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00998 0.00000 0.00000 -1.00998 0.00000 0.00000 0.00000 -1.00998 0.00000 0.00000 -1.00998 0.00000 0.00000 0.00000 2.01996 0.00000 0.00000 2.01996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62994 *10**21 V / m**2 V20 TOT/SRF= 2.27759 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31497 0.00000 0.00000 -1.31497 0.00000 0.00000 0.00000 -1.31497 0.00000 0.00000 -1.31497 0.00000 0.00000 0.00000 2.62994 0.00000 0.00000 2.62994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81969 *10**21 V / m**2 V20 TOT/SRF= -0.70988 -0.04033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40985 0.00000 0.00000 0.40985 0.00000 0.00000 0.00000 0.40985 0.00000 0.00000 0.40985 0.00000 0.00000 0.00000 -0.81969 0.00000 0.00000 -0.81969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.745 0.000 0.000 -349.745 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330150E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330150E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932949E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932949E-02 :DEN : DENSITY INTEGRALS = -6541.705684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74694 -0.08470 -0.66225 v5,v5c,v5x -0.74694 -0.08470 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99562 -0.76650 v5,v5c,v5x -1.76213 -0.99562 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253505 -3.4253505 -3.4191377 -3.4188592 -3.4188592 :EIG00006: -3.4177008 -2.4780602 -2.0547736 -2.0547736 -2.0546536 :EIG00011: -2.0546536 -2.0545957 -2.0537303 -2.0533169 -2.0532796 :EIG00016: -2.0524724 -2.0522127 -1.0823542 -1.0823542 -1.0811685 :EIG00021: -0.3962207 -0.2535559 0.0990681 0.2382299 0.2508271 :EIG00026: 0.2508271 0.3005850 0.3411790 0.3411790 0.4095547 :EIG00031: 0.4164090 0.4627064 0.4815998 0.4815998 0.5101851 :EIG00036: 0.6164578 0.6656996 0.6656996 0.7163361 0.7707232 :EIG00041: 0.8426243 0.8547041 0.8592133 0.8878611 0.8878611 :EIG00046: 0.9089117 1.1133162 1.1964564 1.1964564 1.2130223 :EIG00051: 1.2539230 1.2539230 1.4578956 1.4732288 1.4738510 :EIG00056: 1.4738510 1.4876798 1.5586841 1.6444009 1.6870277 :EIG00061: 1.8240090 1.8338407 1.8985859 1.8985859 1.9211029 :EIG00066: 1.9211029 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250827 0.282391 2.00000000 :BAN00027: 27 0.263037 0.309206 2.00000000 :BAN00028: 28 0.294220 0.341179 2.00000000 :BAN00029: 29 0.314044 0.374071 2.00000000 :BAN00030: 30 0.349027 0.414030 2.00000000 :BAN00031: 31 0.353354 0.462830 2.00000000 :BAN00032: 32 0.396080 0.470893 2.00000000 :BAN00033: 33 0.402724 0.484918 1.96475532 :BAN00034: 34 0.427481 0.515456 1.74979616 :BAN00035: 35 0.441505 0.567681 0.27591673 :BAN00036: 36 0.465396 0.631937 0.00953179 :BAN00037: 37 0.528909 0.673261 0.00000000 :BAN00038: 38 0.533838 0.737253 0.00000000 :BAN00039: 39 0.675712 0.800593 0.00000000 :BAN00040: 40 0.728115 0.839327 0.00000000 :BAN00041: 41 0.789246 0.889531 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2492 1.2968 1.1653 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.866175 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691323 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658434 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778143 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728845909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318430285 Ry :2S 001: 2S -59.244820362 Ry :2PP001: 2P* -50.946808783 Ry :2P 001: 2P -50.029405278 Ry :3S 001: 3S -5.914188481 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.332 0.000 0.000 264.332 :1S 002: 1S -860.156848240 Ry :2S 002: 2S -108.289551052 Ry :2PP002: 2P* -96.646058578 Ry :2P 002: 2P -93.958780438 Ry :3S 002: 3S -13.047647612 Ry :3PP002: 3P* -9.136657358 Ry :3P 002: 3P -8.767645406 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255722859 Ry :2S 003: 2S -29.454193034 Ry :2PP003: 2P* -23.783434011 Ry :2P 003: 2P -23.512364689 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010805 0.000000 14883.069729 14889.080534 :RTO002: 2 39.347898 0.000000 34991.528421 35030.876320 :RTO003: 3 61.081103 0.000000 6037.130153 6098.211256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902907 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290412 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902440 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002746 :DIS : CHARGE DISTANCE ( 0.0004890 for atom 1 spin 1) 0.0002852 :BIG check (qbig,qrms,qtot) 0.163D-03 0.238D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01667 DISTAN 0.0002158 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004147 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 0.9948 Expected 0.0263 Next 0.0241 All 0.9944 :INFO : Bounds 0.821D-01 0.200D+00 0.414D+01 0.821D-01 :DIRM : MEMORY 8/8 RESCALE 4.005 RED 0.995 PRED 0.026 NEXT 0.024 :INFO : DMIXM and Projections 0.821D-01 0.241D-01 :DIRP : |BROYD|= 0.722D-04 |PRATT|= 0.346D-03 ANGLE= 32.3 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.159D-02 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.413 0.000 0.000 -85.413 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.413 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.413000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.01960 *10**21 V / m**2 V20 TOT/SRF= 1.74902 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00980 0.00000 0.00000 -1.00980 0.00000 0.00000 0.00000 -1.00980 0.00000 0.00000 -1.00980 0.00000 0.00000 0.00000 2.01960 0.00000 0.00000 2.01960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63048 *10**21 V / m**2 V20 TOT/SRF= 2.27806 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31524 0.00000 0.00000 -1.31524 0.00000 0.00000 0.00000 -1.31524 0.00000 0.00000 -1.31524 0.00000 0.00000 0.00000 2.63048 0.00000 0.00000 2.63048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37897E+00 :EFG003: EFG = -0.81984 *10**21 V / m**2 V20 TOT/SRF= -0.71000 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40992 0.00000 0.00000 0.40992 0.00000 0.00000 0.00000 0.40992 0.00000 0.00000 0.40992 0.00000 0.00000 0.00000 -0.81984 0.00000 0.00000 -0.81984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.664 0.000 0.000 -349.664 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330263E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933010E-02 :DEN : DENSITY INTEGRALS = -6541.705466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74695 -0.08470 -0.66225 v5,v5c,v5x -0.74695 -0.08470 -0.66225 :VZERY:v0,v0c,v0x -1.76213 -0.99562 -0.76650 v5,v5c,v5x -1.76213 -0.99562 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253536 -3.4253536 -3.4191355 -3.4188624 -3.4188624 :EIG00006: -3.4176986 -2.4780618 -2.0547750 -2.0547750 -2.0546550 :EIG00011: -2.0546550 -2.0545973 -2.0537318 -2.0533182 -2.0532809 :EIG00016: -2.0524737 -2.0522140 -1.0823561 -1.0823561 -1.0811692 :EIG00021: -0.3962202 -0.2535556 0.0990679 0.2382294 0.2508276 :EIG00026: 0.2508276 0.3005830 0.3411796 0.3411796 0.4095553 :EIG00031: 0.4164103 0.4627037 0.4816002 0.4816002 0.5101817 :EIG00036: 0.6164563 0.6656988 0.6656988 0.7163366 0.7707223 :EIG00041: 0.8426222 0.8547041 0.8592124 0.8878605 0.8878605 :EIG00046: 0.9089129 1.1133164 1.1964564 1.1964564 1.2130215 :EIG00051: 1.2539230 1.2539230 1.4578965 1.4732292 1.4738508 :EIG00056: 1.4738508 1.4876802 1.5586838 1.6444007 1.6870263 :EIG00061: 1.8240105 1.8338416 1.8985855 1.8985855 1.9211034 :EIG00066: 1.9211034 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250828 0.282390 2.00000000 :BAN00027: 27 0.263037 0.309204 2.00000000 :BAN00028: 28 0.294219 0.341180 2.00000000 :BAN00029: 29 0.314044 0.374069 2.00000000 :BAN00030: 30 0.349027 0.414031 2.00000000 :BAN00031: 31 0.353355 0.462828 2.00000000 :BAN00032: 32 0.396080 0.470892 2.00000000 :BAN00033: 33 0.402724 0.484919 1.96475731 :BAN00034: 34 0.427481 0.515456 1.74979997 :BAN00035: 35 0.441505 0.567680 0.27592712 :BAN00036: 36 0.465395 0.631936 0.00953459 :BAN00037: 37 0.528907 0.673260 0.00000000 :BAN00038: 38 0.533837 0.737252 0.00000000 :BAN00039: 39 0.675712 0.800593 0.00000000 :BAN00040: 40 0.728114 0.839326 0.00000000 :BAN00041: 41 0.789245 0.889530 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1342 4.3332 0.0000 1.2492 1.2969 1.1653 2.5109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1438 0.3932 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 1.867831 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691323 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.5004 0.2530 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.658438 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279449 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0531 0.0622 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2644 0.2855 0.3343 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.778173 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728903778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318434299 Ry :2S 001: 2S -59.244824283 Ry :2PP001: 2P* -50.946812757 Ry :2P 001: 2P -50.029409248 Ry :3S 001: 3S -5.914190016 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.287 0.000 0.000 264.287 :1S 002: 1S -860.156850093 Ry :2S 002: 2S -108.289552922 Ry :2PP002: 2P* -96.646060441 Ry :2P 002: 2P -93.958782302 Ry :3S 002: 3S -13.047649154 Ry :3PP002: 3P* -9.136658877 Ry :3P 002: 3P -8.767646910 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255723253 Ry :2S 003: 2S -29.454194653 Ry :2PP003: 2P* -23.783435510 Ry :2P 003: 2P -23.512366195 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010789 0.000000 14883.069868 14889.080657 :RTO002: 2 39.347905 0.000000 34991.528446 35030.876351 :RTO003: 3 61.081118 0.000000 6037.130139 6098.211257 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902907 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002733 :DIS : CHARGE DISTANCE ( 0.0004901 for atom 1 spin 1) 0.0002850 :BIG check (qbig,qrms,qtot) 0.163D-03 0.239D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01668 DISTAN 0.0002126 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004099 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 0.9866 Expected 0.0241 Next 0.1044 All 0.9881 :INFO : Bounds 0.831D-01 0.200D+00 0.958D+00 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.987 PRED 0.024 NEXT 0.104 :INFO : DMIXM and Projections 0.831D-01 0.104D+00 :DIRP : |BROYD|= 0.456D-02 |PRATT|= 0.365D-03 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.165D-01 |PRATT|= 0.160D-02 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.377 0.000 0.000 -85.377 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.377 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.377000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.96192 *10**21 V / m**2 V20 TOT/SRF= 1.69907 -0.02482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98096 0.00000 0.00000 -0.98096 0.00000 0.00000 0.00000 -0.98096 0.00000 0.00000 -0.98096 0.00000 0.00000 0.00000 1.96192 0.00000 0.00000 1.96192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.63741 *10**21 V / m**2 V20 TOT/SRF= 2.28406 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31870 0.00000 0.00000 -1.31870 0.00000 0.00000 0.00000 -1.31870 0.00000 0.00000 -1.31870 0.00000 0.00000 0.00000 2.63741 0.00000 0.00000 2.63741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81949 *10**21 V / m**2 V20 TOT/SRF= -0.70970 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40974 0.00000 0.00000 0.40974 0.00000 0.00000 0.00000 0.40974 0.00000 0.00000 0.40974 0.00000 0.00000 0.00000 -0.81949 0.00000 0.00000 -0.81949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.989 0.000 0.000 -347.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337044E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927874E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927874E-02 :DEN : DENSITY INTEGRALS = -6541.704486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74708 -0.08484 -0.66224 v5,v5c,v5x -0.74708 -0.08484 -0.66224 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254372 -3.4254372 -3.4189465 -3.4189465 -3.4187964 :EIG00006: -3.4173592 -2.4781107 -2.0547963 -2.0547963 -2.0546763 :EIG00011: -2.0546763 -2.0546194 -2.0537538 -2.0533397 -2.0533024 :EIG00016: -2.0524954 -2.0522357 -1.0824229 -1.0824229 -1.0811847 :EIG00021: -0.3962053 -0.2535392 0.0990672 0.2381998 0.2509121 :EIG00026: 0.2509121 0.3004845 0.3412389 0.3412389 0.4097178 :EIG00031: 0.4166208 0.4626094 0.4816919 0.4816919 0.5100364 :EIG00036: 0.6163814 0.6657226 0.6657226 0.7163478 0.7706962 :EIG00041: 0.8425401 0.8547111 0.8591759 0.8878327 0.8878327 :EIG00046: 0.9090088 1.1133510 1.1964422 1.1964422 1.2130039 :EIG00051: 1.2539097 1.2539097 1.4579381 1.4732288 1.4738439 :EIG00056: 1.4738439 1.4876867 1.5586598 1.6443825 1.6869589 :EIG00061: 1.8240836 1.8338772 1.8985449 1.8985449 1.9211286 :EIG00066: 1.9211286 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250912 0.282363 2.00000000 :BAN00027: 27 0.263020 0.309121 2.00000000 :BAN00028: 28 0.294220 0.341239 2.00000000 :BAN00029: 29 0.314035 0.374045 2.00000000 :BAN00030: 30 0.349053 0.414231 2.00000000 :BAN00031: 31 0.353459 0.462733 2.00000000 :BAN00032: 32 0.396109 0.470867 2.00000000 :BAN00033: 33 0.402813 0.485013 1.96471892 :BAN00034: 34 0.427582 0.515546 1.74933177 :BAN00035: 35 0.441631 0.567714 0.27619551 :BAN00036: 36 0.465384 0.631882 0.00975380 :BAN00037: 37 0.528926 0.673287 0.00000000 :BAN00038: 38 0.533853 0.737225 0.00000000 :BAN00039: 39 0.675692 0.800624 0.00000000 :BAN00040: 40 0.728038 0.839271 0.00000000 :BAN00041: 41 0.789211 0.889505 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56690 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4674 6.2216 0.0310 2.1342 4.3332 0.0000 1.2481 1.2981 1.1662 2.5092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2523 6.1432 0.3933 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.000716 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512810.0175 0.0105 0.4925 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.5005 0.2530 0.0645 0.3719 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.659397 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279741 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2857 0.3344 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778698 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728006221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9983086169 = 26.2765692644 sum_i Sigma_oo(i)*n(i)/2= 82.5638077703 *n/2= 82.454494641 :EORB -0.655047320944 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318494710 Ry :2S 001: 2S -59.244841345 Ry :2PP001: 2P* -50.946836341 Ry :2P 001: 2P -50.029432246 Ry :3S 001: 3S -5.914134223 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.672 0.000 0.000 263.672 :1S 002: 1S -860.156891967 Ry :2S 002: 2S -108.289597287 Ry :2PP002: 2P* -96.646104590 Ry :2P 002: 2P -93.958826461 Ry :3S 002: 3S -13.047674354 Ry :3PP002: 3P* -9.136683268 Ry :3P 002: 3P -8.767670647 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255695896 Ry :2S 003: 2S -29.454214215 Ry :2PP003: 2P* -23.783450171 Ry :2P 003: 2P -23.512381157 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010296 0.000000 14883.073808 14889.084105 :RTO002: 2 39.347514 0.000000 34991.528764 35030.876278 :RTO003: 3 61.081654 0.000000 6037.129801 6098.211454 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0773153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904077 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000932 :DIS : CHARGE DISTANCE ( 0.0000932 for atom 3 spin 1) 0.0000813 :BIG check (qbig,qrms,qtot) 0.311D-04 0.580D-04 0.813D-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 10.01685 DISTAN 0.0000453 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0000330 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.1610 Expected 0.1044 Next 0.9908 All 0.0906 :INFO : Bounds 0.166D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.906 RED 0.161 PRED 0.104 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.944D-04 |PRATT|= 0.869D-04 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.175D-03 ANGLE= 13.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903385 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.976252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.317 0.000 0.000 -84.317 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.317 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.317000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95989 *10**21 V / m**2 V20 TOT/SRF= 1.69731 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97994 0.00000 0.00000 -0.97994 0.00000 0.00000 0.00000 -0.97994 0.00000 0.00000 -0.97994 0.00000 0.00000 0.00000 1.95989 0.00000 0.00000 1.95989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.63912 *10**21 V / m**2 V20 TOT/SRF= 2.28554 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31956 0.00000 0.00000 -1.31956 0.00000 0.00000 0.00000 -1.31956 0.00000 0.00000 -1.31956 0.00000 0.00000 0.00000 2.63912 0.00000 0.00000 2.63912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81994 *10**21 V / m**2 V20 TOT/SRF= -0.71009 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40997 0.00000 0.00000 0.40997 0.00000 0.00000 0.00000 0.40997 0.00000 0.00000 0.40997 0.00000 0.00000 0.00000 -0.81994 0.00000 0.00000 -0.81994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.157 0.000 0.000 -348.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4171609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4171609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337256E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928568E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928568E-02 :DEN : DENSITY INTEGRALS = -6541.705168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74708 -0.08484 -0.66223 v5,v5c,v5x -0.74708 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254421 -3.4254421 -3.4189515 -3.4189515 -3.4188025 :EIG00006: -3.4173653 -2.4781188 -2.0547809 -2.0547809 -2.0546609 :EIG00011: -2.0546609 -2.0546041 -2.0537385 -2.0533240 -2.0532866 :EIG00016: -2.0524797 -2.0522199 -1.0824302 -1.0824302 -1.0811929 :EIG00021: -0.3962016 -0.2535349 0.0990698 0.2381990 0.2509111 :EIG00026: 0.2509111 0.3004816 0.3412393 0.3412393 0.4097147 :EIG00031: 0.4166164 0.4626054 0.4816892 0.4816892 0.5100323 :EIG00036: 0.6163805 0.6657233 0.6657233 0.7163483 0.7706997 :EIG00041: 0.8425354 0.8547102 0.8591723 0.8878277 0.8878277 :EIG00046: 0.9090082 1.1133485 1.1964444 1.1964444 1.2130065 :EIG00051: 1.2539108 1.2539108 1.4579383 1.4732308 1.4738441 :EIG00056: 1.4738441 1.4876872 1.5586597 1.6443829 1.6869579 :EIG00061: 1.8240819 1.8338756 1.8985449 1.8985449 1.9211266 :EIG00066: 1.9211266 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250911 0.282365 2.00000000 :BAN00027: 27 0.263019 0.309118 2.00000000 :BAN00028: 28 0.294220 0.341239 2.00000000 :BAN00029: 29 0.314035 0.374041 2.00000000 :BAN00030: 30 0.349050 0.414227 2.00000000 :BAN00031: 31 0.353456 0.462729 2.00000000 :BAN00032: 32 0.396107 0.470868 2.00000000 :BAN00033: 33 0.402809 0.485011 1.96472505 :BAN00034: 34 0.427579 0.515546 1.74933485 :BAN00035: 35 0.441627 0.567713 0.27620154 :BAN00036: 36 0.465387 0.631881 0.00973856 :BAN00037: 37 0.528923 0.673287 0.00000000 :BAN00038: 38 0.533849 0.737226 0.00000000 :BAN00039: 39 0.675694 0.800621 0.00000000 :BAN00040: 40 0.728036 0.839270 0.00000000 :BAN00041: 41 0.789211 0.889501 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56712 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2190 0.0310 2.1345 4.3333 0.0000 1.2498 1.2966 1.1701 2.5026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1406 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.106974 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0203 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.649303 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280754 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2942 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0433 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766429 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725337849 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318496213 Ry :2S 001: 2S -59.244846649 Ry :2PP001: 2P* -50.946841186 Ry :2P 001: 2P -50.029437130 Ry :3S 001: 3S -5.914139816 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.768 0.000 0.000 263.768 :1S 002: 1S -860.156866216 Ry :2S 002: 2S -108.289573426 Ry :2PP002: 2P* -96.646080332 Ry :2P 002: 2P -93.958802257 Ry :3S 002: 3S -13.047658015 Ry :3PP002: 3P* -9.136667061 Ry :3P 002: 3P -8.767654612 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255713297 Ry :2S 003: 2S -29.454226619 Ry :2PP003: 2P* -23.783463101 Ry :2P 003: 2P -23.512394055 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011271 0.000000 14883.073620 14889.084891 :RTO002: 2 39.353731 0.000000 34991.528550 35030.882281 :RTO003: 3 61.083453 0.000000 6037.129845 6098.213299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0803218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903385 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006670 :DIS : CHARGE DISTANCE ( 0.0016501 for atom 1 spin 1) 0.0008769 :BIG check (qbig,qrms,qtot) 0.550D-03 0.773D-03 0.877D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01684 DISTAN 0.0002766 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0005003 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 11.5614 Expected 0.9908 Next 0.0729 All 13.5168 :INFO : Bounds 0.505D-01 0.200D+00 0.137D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.894 RED 11.561 PRED 0.991 NEXT 0.073 :INFO : DMIXM and Projections 0.505D-01 0.729D-01 :DIRP : |BROYD|= 0.665D-04 |PRATT|= 0.265D-03 ANGLE= 141.3 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.118D-02 ANGLE= 120.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798433 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962811 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.389 0.000 0.000 -84.389 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.389 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.389000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.96056 *10**21 V / m**2 V20 TOT/SRF= 1.69790 -0.02482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98028 0.00000 0.00000 -0.98028 0.00000 0.00000 0.00000 -0.98028 0.00000 0.00000 -0.98028 0.00000 0.00000 0.00000 1.96056 0.00000 0.00000 1.96056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.63821 *10**21 V / m**2 V20 TOT/SRF= 2.28476 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31911 0.00000 0.00000 -1.31911 0.00000 0.00000 0.00000 -1.31911 0.00000 0.00000 -1.31911 0.00000 0.00000 0.00000 2.63821 0.00000 0.00000 2.63821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.81971 *10**21 V / m**2 V20 TOT/SRF= -0.70989 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40985 0.00000 0.00000 0.40985 0.00000 0.00000 0.00000 0.40985 0.00000 0.00000 0.40985 0.00000 0.00000 0.00000 -0.81971 0.00000 0.00000 -0.81971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.040 0.000 0.000 -348.040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172194E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172194E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928192E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928192E-02 :DEN : DENSITY INTEGRALS = -6541.704888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74708 -0.08485 -0.66223 v5,v5c,v5x -0.74708 -0.08485 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254383 -3.4254383 -3.4189476 -3.4189476 -3.4187956 :EIG00006: -3.4173584 -2.4781160 -2.0547888 -2.0547888 -2.0546687 :EIG00011: -2.0546687 -2.0546119 -2.0537463 -2.0533320 -2.0532947 :EIG00016: -2.0524877 -2.0522280 -1.0824280 -1.0824280 -1.0811898 :EIG00021: -0.3962032 -0.2535367 0.0990687 0.2382002 0.2509131 :EIG00026: 0.2509131 0.3004839 0.3412402 0.3412402 0.4097183 :EIG00031: 0.4166212 0.4626086 0.4816922 0.4816922 0.5100352 :EIG00036: 0.6163798 0.6657236 0.6657236 0.7163481 0.7706982 :EIG00041: 0.8425363 0.8547113 0.8591733 0.8878295 0.8878295 :EIG00046: 0.9090097 1.1133498 1.1964434 1.1964434 1.2130051 :EIG00051: 1.2539102 1.2539102 1.4579385 1.4732298 1.4738441 :EIG00056: 1.4738441 1.4876871 1.5586600 1.6443827 1.6869574 :EIG00061: 1.8240833 1.8338766 1.8985446 1.8985446 1.9211278 :EIG00066: 1.9211278 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250913 0.282364 2.00000000 :BAN00027: 27 0.263020 0.309120 2.00000000 :BAN00028: 28 0.294221 0.341240 2.00000000 :BAN00029: 29 0.314036 0.374044 2.00000000 :BAN00030: 30 0.349053 0.414232 2.00000000 :BAN00031: 31 0.353459 0.462732 2.00000000 :BAN00032: 32 0.396109 0.470868 2.00000000 :BAN00033: 33 0.402813 0.485014 1.96472046 :BAN00034: 34 0.427582 0.515548 1.74932973 :BAN00035: 35 0.441631 0.567715 0.27620022 :BAN00036: 36 0.465386 0.631881 0.00974959 :BAN00037: 37 0.528926 0.673287 0.00000000 :BAN00038: 38 0.533853 0.737226 0.00000000 :BAN00039: 39 0.675693 0.800622 0.00000000 :BAN00040: 40 0.728036 0.839270 0.00000000 :BAN00041: 41 0.789210 0.889502 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56713 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2190 0.0310 2.1345 4.3333 0.0000 1.2498 1.2966 1.1701 2.5026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1406 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.107950 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.512810.0175 0.0105 0.4925 1.0203 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2798 1.5006 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.649008 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2942 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0433 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2650 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725377523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318493652 Ry :2S 001: 2S -59.244841778 Ry :2PP001: 2P* -50.946836595 Ry :2P 001: 2P -50.029432515 Ry :3S 001: 3S -5.914134783 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.703 0.000 0.000 263.703 :1S 002: 1S -860.156879842 Ry :2S 002: 2S -108.289586013 Ry :2PP002: 2P* -96.646093139 Ry :2P 002: 2P -93.958815034 Ry :3S 002: 3S -13.047666373 Ry :3PP002: 3P* -9.136675346 Ry :3P 002: 3P -8.767662801 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255705931 Ry :2S 003: 2S -29.454221815 Ry :2PP003: 2P* -23.783458030 Ry :2P 003: 2P -23.512389000 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011262 0.000000 14883.073725 14889.084987 :RTO002: 2 39.353839 0.000000 34991.528668 35030.882507 :RTO003: 3 61.083438 0.000000 6037.129824 6098.213262 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0803590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1268659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906168 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811748 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798433 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002236 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006665 :DIS : CHARGE DISTANCE ( 0.0016857 for atom 1 spin 1) 0.0008970 :BIG check (qbig,qrms,qtot) 0.562D-03 0.789D-03 0.897D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01685 DISTAN 0.0002801 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0005074 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 1.0134 Expected 0.0729 Next 0.0557 All 1.0142 :INFO : Bounds 0.498D-01 0.200D+00 0.180D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.883 RED 1.013 PRED 0.073 NEXT 0.056 :INFO : DMIXM and Projections 0.498D-01 0.557D-01 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.264D-03 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.371D-03 |PRATT|= 0.118D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.337 0.000 0.000 -84.337 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.337 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95778 *10**21 V / m**2 V20 TOT/SRF= 1.69548 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97889 0.00000 0.00000 -0.97889 0.00000 0.00000 0.00000 -0.97889 0.00000 0.00000 -0.97889 0.00000 0.00000 0.00000 1.95778 0.00000 0.00000 1.95778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.64119 *10**21 V / m**2 V20 TOT/SRF= 2.28733 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32059 0.00000 0.00000 -1.32059 0.00000 0.00000 0.00000 -1.32059 0.00000 0.00000 -1.32059 0.00000 0.00000 0.00000 2.64119 0.00000 0.00000 2.64119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.82043 *10**21 V / m**2 V20 TOT/SRF= -0.71051 -0.04062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41022 0.00000 0.00000 0.41022 0.00000 0.00000 0.00000 0.41022 0.00000 0.00000 0.41022 0.00000 0.00000 0.00000 -0.82043 0.00000 0.00000 -0.82043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.397 0.000 0.000 -348.397 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337449E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929309E-02 :DEN : DENSITY INTEGRALS = -6541.705791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74708 -0.08484 -0.66223 v5,v5c,v5x -0.74708 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254482 -3.4254482 -3.4189576 -3.4189576 -3.4188110 :EIG00006: -3.4173737 -2.4781239 -2.0547668 -2.0547668 -2.0546468 :EIG00011: -2.0546468 -2.0545901 -2.0537245 -2.0533095 -2.0532721 :EIG00016: -2.0524651 -2.0522054 -1.0824345 -1.0824345 -1.0811987 :EIG00021: -0.3961988 -0.2535316 0.0990722 0.2381971 0.2509086 :EIG00026: 0.2509086 0.3004774 0.3412382 0.3412382 0.4097104 :EIG00031: 0.4166101 0.4626002 0.4816852 0.4816852 0.5100272 :EIG00036: 0.6163817 0.6657236 0.6657236 0.7163489 0.7707029 :EIG00041: 0.8425334 0.8547086 0.8591707 0.8878243 0.8878243 :EIG00046: 0.9090064 1.1133465 1.1964461 1.1964461 1.2130093 :EIG00051: 1.2539118 1.2539118 1.4579383 1.4732323 1.4738445 :EIG00056: 1.4738445 1.4876875 1.5586591 1.6443834 1.6869590 :EIG00061: 1.8240797 1.8338739 1.8985456 1.8985456 1.9211246 :EIG00066: 1.9211246 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250909 0.282366 2.00000000 :BAN00027: 27 0.263018 0.309113 2.00000000 :BAN00028: 28 0.294220 0.341238 2.00000000 :BAN00029: 29 0.314034 0.374036 2.00000000 :BAN00030: 30 0.349046 0.414221 2.00000000 :BAN00031: 31 0.353452 0.462724 2.00000000 :BAN00032: 32 0.396103 0.470868 2.00000000 :BAN00033: 33 0.402804 0.485007 1.96473242 :BAN00034: 34 0.427575 0.515545 1.74933813 :BAN00035: 35 0.441620 0.567711 0.27620406 :BAN00036: 36 0.465388 0.631881 0.00972096 :BAN00037: 37 0.528918 0.673287 0.00000000 :BAN00038: 38 0.533845 0.737228 0.00000000 :BAN00039: 39 0.675696 0.800618 0.00000000 :BAN00040: 40 0.728036 0.839270 0.00000000 :BAN00041: 41 0.789212 0.889498 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56712 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2191 0.0310 2.1345 4.3333 0.0000 1.2498 1.2966 1.1701 2.5026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1407 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.106210 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0203 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.649833 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280750 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2942 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0433 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766423 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725223885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318496447 Ry :2S 001: 2S -59.244851832 Ry :2PP001: 2P* -50.946845745 Ry :2P 001: 2P -50.029441744 Ry :3S 001: 3S -5.914146956 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.901 0.000 0.000 263.901 :1S 002: 1S -860.156841902 Ry :2S 002: 2S -108.289550850 Ry :2PP002: 2P* -96.646057380 Ry :2P 002: 2P -93.958779355 Ry :3S 002: 3S -13.047642959 Ry :3PP002: 3P* -9.136652138 Ry :3P 002: 3P -8.767639862 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255726973 Ry :2S 003: 2S -29.454235302 Ry :2PP003: 2P* -23.783472303 Ry :2P 003: 2P -23.512403225 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011288 0.000000 14883.073370 14889.084657 :RTO002: 2 39.353538 0.000000 34991.528345 35030.881883 :RTO003: 3 61.083484 0.000000 6037.129885 6098.213370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0802675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1269633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006703 :DIS : CHARGE DISTANCE ( 0.0015960 for atom 1 spin 1) 0.0008463 :BIG check (qbig,qrms,qtot) 0.532D-03 0.749D-03 0.846D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01682 DISTAN 0.0002708 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004899 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 0.9662 Expected 0.0557 Next 0.0271 All 0.9655 :INFO : Bounds 0.515D-01 0.200D+00 0.370D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.872 RED 0.966 PRED 0.056 NEXT 0.027 :INFO : DMIXM and Projections 0.515D-01 0.271D-01 :DIRP : |BROYD|= 0.400D-03 |PRATT|= 0.263D-03 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.807D-03 |PRATT|= 0.118D-02 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812492 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962825 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.496 0.000 0.000 -84.496 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.496 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.496000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95103 *10**21 V / m**2 V20 TOT/SRF= 1.68964 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97552 0.00000 0.00000 -0.97552 0.00000 0.00000 0.00000 -0.97552 0.00000 0.00000 -0.97552 0.00000 0.00000 0.00000 1.95103 0.00000 0.00000 1.95103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.64758 *10**21 V / m**2 V20 TOT/SRF= 2.29287 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32379 0.00000 0.00000 -1.32379 0.00000 0.00000 0.00000 -1.32379 0.00000 0.00000 -1.32379 0.00000 0.00000 0.00000 2.64758 0.00000 0.00000 2.64758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.82189 *10**21 V / m**2 V20 TOT/SRF= -0.71177 -0.04060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41094 0.00000 0.00000 0.41094 0.00000 0.00000 0.00000 0.41094 0.00000 0.00000 0.41094 0.00000 0.00000 0.00000 -0.82189 0.00000 0.00000 -0.82189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.096 0.000 0.000 -349.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337876E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337876E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931354E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931354E-02 :DEN : DENSITY INTEGRALS = -6541.707636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74706 -0.08483 -0.66223 v5,v5c,v5x -0.74706 -0.08483 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99549 -0.76656 v5,v5c,v5x -1.76205 -0.99549 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254460 -3.4254460 -3.4189553 -3.4189553 -3.4188159 :EIG00006: -3.4173787 -2.4781283 -2.0547459 -2.0547459 -2.0546259 :EIG00011: -2.0546259 -2.0545695 -2.0537039 -2.0532871 -2.0532497 :EIG00016: -2.0524427 -2.0521830 -1.0824368 -1.0824368 -1.0812063 :EIG00021: -0.3961955 -0.2535277 0.0990787 0.2381973 0.2509074 :EIG00026: 0.2509074 0.3004776 0.3412377 0.3412377 0.4097100 :EIG00031: 0.4166063 0.4626013 0.4816829 0.4816829 0.5100301 :EIG00036: 0.6163899 0.6657293 0.6657293 0.7163495 0.7707110 :EIG00041: 0.8425350 0.8547080 0.8591714 0.8878206 0.8878206 :EIG00046: 0.9090050 1.1133442 1.1964497 1.1964497 1.2130175 :EIG00051: 1.2539140 1.2539140 1.4579382 1.4732338 1.4738475 :EIG00056: 1.4738475 1.4876893 1.5586597 1.6443876 1.6869681 :EIG00061: 1.8240737 1.8338710 1.8985489 1.8985489 1.9211213 :EIG00066: 1.9211213 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250907 0.282370 2.00000000 :BAN00027: 27 0.263018 0.309113 2.00000000 :BAN00028: 28 0.294223 0.341238 2.00000000 :BAN00029: 29 0.314035 0.374036 2.00000000 :BAN00030: 30 0.349044 0.414217 2.00000000 :BAN00031: 31 0.353447 0.462725 2.00000000 :BAN00032: 32 0.396104 0.470872 2.00000000 :BAN00033: 33 0.402802 0.485005 1.96474570 :BAN00034: 34 0.427574 0.515549 1.74934797 :BAN00035: 35 0.441618 0.567714 0.27620512 :BAN00036: 36 0.465395 0.631889 0.00970205 :BAN00037: 37 0.528920 0.673292 0.00000000 :BAN00038: 38 0.533846 0.737233 0.00000000 :BAN00039: 39 0.675703 0.800615 0.00000000 :BAN00040: 40 0.728043 0.839274 0.00000000 :BAN00041: 41 0.789218 0.889497 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56712 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2191 0.0310 2.1345 4.3333 0.0000 1.2498 1.2966 1.1701 2.5027 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1407 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.103968 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.650573 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280746 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2942 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0433 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766399 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999982 :SUM : SUM OF EIGENVALUES = -86.724821768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318457819 Ry :2S 001: 2S -59.244830243 Ry :2PP001: 2P* -50.946821756 Ry :2P 001: 2P -50.029417969 Ry :3S 001: 3S -5.914146678 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.282 0.000 0.000 264.282 :1S 002: 1S -860.156807414 Ry :2S 002: 2S -108.289517252 Ry :2PP002: 2P* -96.646023481 Ry :2P 002: 2P -93.958745499 Ry :3S 002: 3S -13.047620181 Ry :3PP002: 3P* -9.136629621 Ry :3P 002: 3P -8.767617633 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255751779 Ry :2S 003: 2S -29.454246086 Ry :2PP003: 2P* -23.783484509 Ry :2P 003: 2P -23.512415344 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011347 0.000000 14883.072199 14889.083546 :RTO002: 2 39.353307 0.000000 34991.528110 35030.881417 :RTO003: 3 61.083498 0.000000 6037.129986 6098.213484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0802299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905374 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99607 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015562 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001742 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006808 :DIS : CHARGE DISTANCE ( 0.0015562 for atom 1 spin 1) 0.0008283 :BIG check (qbig,qrms,qtot) 0.519D-03 0.733D-03 0.828D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01673 DISTAN 0.0002534 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004778 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.9558 Expected 0.0271 Next 0.0225 All 0.9735 :INFO : Bounds 0.529D-01 0.200D+00 0.444D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.868 RED 0.956 PRED 0.027 NEXT 0.023 :INFO : DMIXM and Projections 0.529D-01 0.225D-01 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.253D-03 ANGLE= 42.0 DEGREES :DIRB : |BROYD|= 0.338D-03 |PRATT|= 0.118D-02 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962846 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.814 0.000 0.000 -84.814 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.814 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.814000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.94840 *10**21 V / m**2 V20 TOT/SRF= 1.68737 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97420 0.00000 0.00000 -0.97420 0.00000 0.00000 0.00000 -0.97420 0.00000 0.00000 -0.97420 0.00000 0.00000 0.00000 1.94840 0.00000 0.00000 1.94840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.65018 *10**21 V / m**2 V20 TOT/SRF= 2.29513 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32509 0.00000 0.00000 -1.32509 0.00000 0.00000 0.00000 -1.32509 0.00000 0.00000 -1.32509 0.00000 0.00000 0.00000 2.65018 0.00000 0.00000 2.65018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.82245 *10**21 V / m**2 V20 TOT/SRF= -0.71226 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41122 0.00000 0.00000 0.41122 0.00000 0.00000 0.00000 0.41122 0.00000 0.00000 0.41122 0.00000 0.00000 0.00000 -0.82245 0.00000 0.00000 -0.82245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.328 0.000 0.000 -349.328 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932149E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932149E-02 :DEN : DENSITY INTEGRALS = -6541.708097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08483 -0.08483 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74706 -0.08483 -0.66223 v5,v5c,v5x -0.74706 -0.08483 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99549 -0.76656 v5,v5c,v5x -1.76205 -0.99549 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254459 -3.4254459 -3.4189552 -3.4189552 -3.4188192 :EIG00006: -3.4173819 -2.4781285 -2.0547409 -2.0547409 -2.0546208 :EIG00011: -2.0546208 -2.0545645 -2.0536990 -2.0532814 -2.0532440 :EIG00016: -2.0524370 -2.0521772 -1.0824363 -1.0824363 -1.0812079 :EIG00021: -0.3961948 -0.2535270 0.0990806 0.2381969 0.2509063 :EIG00026: 0.2509063 0.3004773 0.3412369 0.3412369 0.4097090 :EIG00031: 0.4166039 0.4626011 0.4816814 0.4816814 0.5100306 :EIG00036: 0.6163936 0.6657307 0.6657307 0.7163497 0.7707134 :EIG00041: 0.8425366 0.8547075 0.8591723 0.8878201 0.8878201 :EIG00046: 0.9090041 1.1133437 1.1964507 1.1964507 1.2130200 :EIG00051: 1.2539147 1.2539147 1.4579381 1.4732341 1.4738486 :EIG00056: 1.4738486 1.4876900 1.5586597 1.6443892 1.6869722 :EIG00061: 1.8240715 1.8338703 1.8985503 1.8985503 1.9211204 :EIG00066: 1.9211204 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250906 0.282371 2.00000000 :BAN00027: 27 0.263018 0.309113 2.00000000 :BAN00028: 28 0.294223 0.341237 2.00000000 :BAN00029: 29 0.314035 0.374035 2.00000000 :BAN00030: 30 0.349042 0.414215 2.00000000 :BAN00031: 31 0.353445 0.462725 2.00000000 :BAN00032: 32 0.396104 0.470874 2.00000000 :BAN00033: 33 0.402801 0.485004 1.96475264 :BAN00034: 34 0.427573 0.515550 1.74935865 :BAN00035: 35 0.441616 0.567714 0.27620877 :BAN00036: 36 0.465397 0.631892 0.00969614 :BAN00037: 37 0.528919 0.673293 0.00000000 :BAN00038: 38 0.533846 0.737234 0.00000000 :BAN00039: 39 0.675705 0.800614 0.00000000 :BAN00040: 40 0.728046 0.839276 0.00000000 :BAN00041: 41 0.789220 0.889496 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56712 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2191 0.0310 2.1345 4.3333 0.0000 1.2498 1.2966 1.1700 2.5027 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1407 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.102928 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0537 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.650803 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280741 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2942 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0433 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766390 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724733301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318445177 Ry :2S 001: 2S -59.244823872 Ry :2PP001: 2P* -50.946814510 Ry :2P 001: 2P -50.029410801 Ry :3S 001: 3S -5.914147660 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.404 0.000 0.000 264.404 :1S 002: 1S -860.156799676 Ry :2S 002: 2S -108.289509197 Ry :2PP002: 2P* -96.646015437 Ry :2P 002: 2P -93.958737454 Ry :3S 002: 3S -13.047614494 Ry :3PP002: 3P* -9.136624014 Ry :3P 002: 3P -8.767612102 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255758945 Ry :2S 003: 2S -29.454248127 Ry :2PP003: 2P* -23.783487065 Ry :2P 003: 2P -23.512417870 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011368 0.000000 14883.071760 14889.083128 :RTO002: 2 39.353256 0.000000 34991.528078 35030.881334 :RTO003: 3 61.083489 0.000000 6037.130020 6098.213508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0802102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905276 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001743 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006821 :DIS : CHARGE DISTANCE ( 0.0015302 for atom 1 spin 1) 0.0008182 :BIG check (qbig,qrms,qtot) 0.510D-03 0.722D-03 0.818D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01668 DISTAN 0.0002463 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004709 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.9788 Expected 0.0225 Next 0.0147 All 0.9849 :INFO : Bounds 0.538D-01 0.200D+00 0.678D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 3.868 RED 0.979 PRED 0.023 NEXT 0.015 :INFO : DMIXM and Projections 0.538D-01 0.147D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.250D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.513D-03 |PRATT|= 0.118D-02 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903141 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.924 0.000 0.000 -84.924 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.924 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.94628 *10**21 V / m**2 V20 TOT/SRF= 1.68553 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97314 0.00000 0.00000 -0.97314 0.00000 0.00000 0.00000 -0.97314 0.00000 0.00000 -0.97314 0.00000 0.00000 0.00000 1.94628 0.00000 0.00000 1.94628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.65297 *10**21 V / m**2 V20 TOT/SRF= 2.29754 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32649 0.00000 0.00000 -1.32649 0.00000 0.00000 0.00000 -1.32649 0.00000 0.00000 -1.32649 0.00000 0.00000 0.00000 2.65297 0.00000 0.00000 2.65297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.82290 *10**21 V / m**2 V20 TOT/SRF= -0.71265 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41145 0.00000 0.00000 0.41145 0.00000 0.00000 0.00000 0.41145 0.00000 0.00000 0.41145 0.00000 0.00000 0.00000 -0.82290 0.00000 0.00000 -0.82290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.398 0.000 0.000 -349.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932850E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932850E-02 :DEN : DENSITY INTEGRALS = -6541.707493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74705 -0.08482 -0.66223 v5,v5c,v5x -0.74705 -0.08482 -0.66223 :VZERY:v0,v0c,v0x -1.76205 -0.99550 -0.76655 v5,v5c,v5x -1.76205 -0.99550 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254473 -3.4254473 -3.4189565 -3.4189565 -3.4188276 :EIG00006: -3.4173903 -2.4781205 -2.0547505 -2.0547505 -2.0546304 :EIG00011: -2.0546304 -2.0545744 -2.0537088 -2.0532902 -2.0532528 :EIG00016: -2.0524457 -2.0521860 -1.0824279 -1.0824279 -1.0812020 :EIG00021: -0.3961975 -0.2535302 0.0990800 0.2381952 0.2509025 :EIG00026: 0.2509025 0.3004763 0.3412334 0.3412334 0.4097049 :EIG00031: 0.4165985 0.4626000 0.4816776 0.4816776 0.5100306 :EIG00036: 0.6164006 0.6657291 0.6657291 0.7163498 0.7707119 :EIG00041: 0.8425435 0.8547060 0.8591773 0.8878244 0.8878244 :EIG00046: 0.9090015 1.1133448 1.1964498 1.1964498 1.2130201 :EIG00051: 1.2539145 1.2539145 1.4579372 1.4732331 1.4738489 :EIG00056: 1.4738489 1.4876904 1.5586590 1.6443910 1.6869796 :EIG00061: 1.8240697 1.8338708 1.8985527 1.8985527 1.9211207 :EIG00066: 1.9211207 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250902 0.282371 2.00000000 :BAN00027: 27 0.263016 0.309112 2.00000000 :BAN00028: 28 0.294221 0.341233 2.00000000 :BAN00029: 29 0.314033 0.374033 2.00000000 :BAN00030: 30 0.349040 0.414210 2.00000000 :BAN00031: 31 0.353441 0.462724 2.00000000 :BAN00032: 32 0.396101 0.470874 2.00000000 :BAN00033: 33 0.402797 0.485000 1.96475340 :BAN00034: 34 0.427570 0.515547 1.74936133 :BAN00035: 35 0.441611 0.567711 0.27619499 :BAN00036: 36 0.465396 0.631899 0.00969028 :BAN00037: 37 0.528917 0.673291 0.00000000 :BAN00038: 38 0.533844 0.737233 0.00000000 :BAN00039: 39 0.675705 0.800614 0.00000000 :BAN00040: 40 0.728053 0.839280 0.00000000 :BAN00041: 41 0.789223 0.889500 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56712 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.127966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2192 0.0310 2.1345 4.3333 0.0000 1.2498 1.2966 1.1700 2.5027 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1408 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.100612 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.650782 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280719 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766403 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724982055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318439002 Ry :2S 001: 2S -59.244822355 Ry :2PP001: 2P* -50.946812344 Ry :2P 001: 2P -50.029408693 Ry :3S 001: 3S -5.914151331 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.421 0.000 0.000 264.421 :1S 002: 1S -860.156818859 Ry :2S 002: 2S -108.289525073 Ry :2PP002: 2P* -96.646031905 Ry :2P 002: 2P -93.958753845 Ry :3S 002: 3S -13.047624208 Ry :3PP002: 3P* -9.136633707 Ry :3P 002: 3P -8.767621699 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255752867 Ry :2S 003: 2S -29.454238641 Ry :2PP003: 2P* -23.783477897 Ry :2P 003: 2P -23.512408683 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011383 0.000000 14883.071352 14889.082735 :RTO002: 2 39.353385 0.000000 34991.528318 35030.881704 :RTO003: 3 61.083396 0.000000 6037.130027 6098.213423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0801623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1270691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903141 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015014 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006662 :DIS : CHARGE DISTANCE ( 0.0015014 for atom 1 spin 1) 0.0008097 :BIG check (qbig,qrms,qtot) 0.500D-03 0.709D-03 0.810D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01661 DISTAN 0.0002369 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004597 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.9689 Expected 0.0147 Next 0.0125 All 0.9756 :INFO : Bounds 0.551D-01 0.200D+00 0.799D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.869 RED 0.969 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.551D-01 0.125D-01 :DIRP : |BROYD|= 0.929D-04 |PRATT|= 0.246D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.118D-02 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903095 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.977 0.000 0.000 -84.977 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.977 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.977000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.94546 *10**21 V / m**2 V20 TOT/SRF= 1.68482 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97273 0.00000 0.00000 -0.97273 0.00000 0.00000 0.00000 -0.97273 0.00000 0.00000 -0.97273 0.00000 0.00000 0.00000 1.94546 0.00000 0.00000 1.94546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.65412 *10**21 V / m**2 V20 TOT/SRF= 2.29853 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32706 0.00000 0.00000 -1.32706 0.00000 0.00000 0.00000 -1.32706 0.00000 0.00000 -1.32706 0.00000 0.00000 0.00000 2.65412 0.00000 0.00000 2.65412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.82305 *10**21 V / m**2 V20 TOT/SRF= -0.71278 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41153 0.00000 0.00000 0.41153 0.00000 0.00000 0.00000 0.41153 0.00000 0.00000 0.41153 0.00000 0.00000 0.00000 -0.82305 0.00000 0.00000 -0.82305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.425 0.000 0.000 -349.425 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337878E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933132E-02 :DEN : DENSITY INTEGRALS = -6541.707119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74704 -0.08482 -0.66223 v5,v5c,v5x -0.74704 -0.08482 -0.66223 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76655 v5,v5c,v5x -1.76206 -0.99550 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254526 -3.4254526 -3.4189619 -3.4189619 -3.4188356 :EIG00006: -3.4173984 -2.4781176 -2.0547521 -2.0547521 -2.0546321 :EIG00011: -2.0546321 -2.0545761 -2.0537105 -2.0532915 -2.0532541 :EIG00016: -2.0524470 -2.0521873 -1.0824247 -1.0824247 -1.0811998 :EIG00021: -0.3961982 -0.2535311 0.0990795 0.2381927 0.2508990 :EIG00026: 0.2508990 0.3004725 0.3412308 0.3412308 0.4097004 :EIG00031: 0.4165928 0.4625953 0.4816736 0.4816736 0.5100263 :EIG00036: 0.6164035 0.6657271 0.6657271 0.7163500 0.7707109 :EIG00041: 0.8425463 0.8547042 0.8591791 0.8878259 0.8878259 :EIG00046: 0.9089992 1.1133450 1.1964493 1.1964493 1.2130199 :EIG00051: 1.2539144 1.2539144 1.4579367 1.4732330 1.4738486 :EIG00056: 1.4738486 1.4876904 1.5586580 1.6443913 1.6869824 :EIG00061: 1.8240689 1.8338707 1.8985535 1.8985535 1.9211205 :EIG00066: 1.9211205 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250899 0.282370 2.00000000 :BAN00027: 27 0.263014 0.309108 2.00000000 :BAN00028: 28 0.294219 0.341231 2.00000000 :BAN00029: 29 0.314031 0.374028 2.00000000 :BAN00030: 30 0.349036 0.414204 2.00000000 :BAN00031: 31 0.353437 0.462719 2.00000000 :BAN00032: 32 0.396097 0.470873 2.00000000 :BAN00033: 33 0.402792 0.484995 1.96475749 :BAN00034: 34 0.427565 0.515544 1.74936715 :BAN00035: 35 0.441605 0.567708 0.27619294 :BAN00036: 36 0.465394 0.631901 0.00968242 :BAN00037: 37 0.528913 0.673289 0.00000000 :BAN00038: 38 0.533839 0.737231 0.00000000 :BAN00039: 39 0.675704 0.800613 0.00000000 :BAN00040: 40 0.728055 0.839281 0.00000000 :BAN00041: 41 0.789224 0.889502 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2192 0.0310 2.1345 4.3333 0.0000 1.2498 1.2966 1.1700 2.5028 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1408 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.099669 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.650937 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280704 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766409 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725146616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318444933 Ry :2S 001: 2S -59.244829593 Ry :2PP001: 2P* -50.946819436 Ry :2P 001: 2P -50.029415797 Ry :3S 001: 3S -5.914157806 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.427 0.000 0.000 264.427 :1S 002: 1S -860.156822385 Ry :2S 002: 2S -108.289527788 Ry :2PP002: 2P* -96.646034762 Ry :2P 002: 2P -93.958756684 Ry :3S 002: 3S -13.047625729 Ry :3PP002: 3P* -9.136635235 Ry :3P 002: 3P -8.767623214 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255751010 Ry :2S 003: 2S -29.454235484 Ry :2PP003: 2P* -23.783474865 Ry :2P 003: 2P -23.512405644 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011390 0.000000 14883.071266 14889.082656 :RTO002: 2 39.353392 0.000000 34991.528372 35030.881764 :RTO003: 3 61.083356 0.000000 6037.130031 6098.213387 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0801103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1271114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2807038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903095 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001866 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006556 :DIS : CHARGE DISTANCE ( 0.0014627 for atom 1 spin 1) 0.0007908 :BIG check (qbig,qrms,qtot) 0.488D-03 0.691D-03 0.791D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01659 DISTAN 0.0002326 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004502 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 0.9806 Expected 0.0125 Next 0.0130 All 0.9795 :INFO : Bounds 0.563D-01 0.200D+00 0.770D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 3.871 RED 0.981 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.563D-01 0.130D-01 :DIRP : |BROYD|= 0.425D-04 |PRATT|= 0.247D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.118D-02 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.998 0.000 0.000 -84.998 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.998 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.94554 *10**21 V / m**2 V20 TOT/SRF= 1.68488 -0.02480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97277 0.00000 0.00000 -0.97277 0.00000 0.00000 0.00000 -0.97277 0.00000 0.00000 -0.97277 0.00000 0.00000 0.00000 1.94554 0.00000 0.00000 1.94554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.65423 *10**21 V / m**2 V20 TOT/SRF= 2.29863 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32711 0.00000 0.00000 -1.32711 0.00000 0.00000 0.00000 -1.32711 0.00000 0.00000 -1.32711 0.00000 0.00000 0.00000 2.65423 0.00000 0.00000 2.65423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.82299 *10**21 V / m**2 V20 TOT/SRF= -0.71273 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41149 0.00000 0.00000 0.41149 0.00000 0.00000 0.00000 0.41149 0.00000 0.00000 0.41149 0.00000 0.00000 0.00000 -0.82299 0.00000 0.00000 -0.82299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.462 0.000 0.000 -349.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337776E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337776E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933117E-02 :DEN : DENSITY INTEGRALS = -6541.707031 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08481 -0.08481 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74704 -0.08481 -0.66223 v5,v5c,v5x -0.74704 -0.08481 -0.66223 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76655 v5,v5c,v5x -1.76206 -0.99550 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254544 -3.4254544 -3.4189637 -3.4189637 -3.4188391 :EIG00006: -3.4174019 -2.4781149 -2.0547528 -2.0547528 -2.0546327 :EIG00011: -2.0546327 -2.0545767 -2.0537112 -2.0532921 -2.0532547 :EIG00016: -2.0524476 -2.0521879 -1.0824219 -1.0824219 -1.0811977 :EIG00021: -0.3961991 -0.2535319 0.0990791 0.2381912 0.2508972 :EIG00026: 0.2508972 0.3004707 0.3412292 0.3412292 0.4096986 :EIG00031: 0.4165904 0.4625935 0.4816717 0.4816717 0.5100248 :EIG00036: 0.6164057 0.6657266 0.6657266 0.7163499 0.7707104 :EIG00041: 0.8425490 0.8547032 0.8591809 0.8878274 0.8878274 :EIG00046: 0.9089979 1.1133454 1.1964488 1.1964488 1.2130200 :EIG00051: 1.2539142 1.2539142 1.4579362 1.4732327 1.4738486 :EIG00056: 1.4738486 1.4876903 1.5586574 1.6443915 1.6869844 :EIG00061: 1.8240684 1.8338703 1.8985540 1.8985540 1.9211204 :EIG00066: 1.9211204 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250897 0.282369 2.00000000 :BAN00027: 27 0.263012 0.309106 2.00000000 :BAN00028: 28 0.294218 0.341229 2.00000000 :BAN00029: 29 0.314029 0.374026 2.00000000 :BAN00030: 30 0.349034 0.414202 2.00000000 :BAN00031: 31 0.353434 0.462717 2.00000000 :BAN00032: 32 0.396096 0.470873 2.00000000 :BAN00033: 33 0.402789 0.484993 1.96475995 :BAN00034: 34 0.427563 0.515543 1.74936999 :BAN00035: 35 0.441602 0.567707 0.27619057 :BAN00036: 36 0.465393 0.631903 0.00967949 :BAN00037: 37 0.528911 0.673289 0.00000000 :BAN00038: 38 0.533837 0.737231 0.00000000 :BAN00039: 39 0.675704 0.800613 0.00000000 :BAN00040: 40 0.728057 0.839282 0.00000000 :BAN00041: 41 0.789225 0.889503 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2192 0.0310 2.1345 4.3333 0.0000 1.2499 1.2966 1.1700 2.5028 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1408 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.099076 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691552 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.651006 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280695 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766397 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725208300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318445900 Ry :2S 001: 2S -59.244830904 Ry :2PP001: 2P* -50.946820687 Ry :2P 001: 2P -50.029417054 Ry :3S 001: 3S -5.914160141 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.445 0.000 0.000 264.445 :1S 002: 1S -860.156823140 Ry :2S 002: 2S -108.289528502 Ry :2PP002: 2P* -96.646035488 Ry :2P 002: 2P -93.958757409 Ry :3S 002: 3S -13.047626333 Ry :3PP002: 3P* -9.136635843 Ry :3P 002: 3P -8.767623821 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255748462 Ry :2S 003: 2S -29.454232758 Ry :2PP003: 2P* -23.783472158 Ry :2P 003: 2P -23.512402936 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011403 0.000000 14883.071227 14889.082630 :RTO002: 2 39.353400 0.000000 34991.528373 35030.881773 :RTO003: 3 61.083331 0.000000 6037.130032 6098.213363 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0800873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1271305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001850 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006479 :DIS : CHARGE DISTANCE ( 0.0014472 for atom 1 spin 1) 0.0007825 :BIG check (qbig,qrms,qtot) 0.482D-03 0.684D-03 0.782D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01657 DISTAN 0.0002302 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004458 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.9900 Expected 0.0130 Next 0.0135 All 0.9902 :INFO : Bounds 0.568D-01 0.200D+00 0.743D+01 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 3.872 RED 0.990 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.568D-01 0.135D-01 :DIRP : |BROYD|= 0.731D-04 |PRATT|= 0.247D-03 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.118D-02 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.017 0.000 0.000 -85.017 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.017 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.017000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.94583 *10**21 V / m**2 V20 TOT/SRF= 1.68514 -0.02481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97292 0.00000 0.00000 -0.97292 0.00000 0.00000 0.00000 -0.97292 0.00000 0.00000 -0.97292 0.00000 0.00000 0.00000 1.94583 0.00000 0.00000 1.94583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.65426 *10**21 V / m**2 V20 TOT/SRF= 2.29866 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32713 0.00000 0.00000 -1.32713 0.00000 0.00000 0.00000 -1.32713 0.00000 0.00000 -1.32713 0.00000 0.00000 0.00000 2.65426 0.00000 0.00000 2.65426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.82283 *10**21 V / m**2 V20 TOT/SRF= -0.71259 -0.04056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41141 0.00000 0.00000 0.41141 0.00000 0.00000 0.00000 0.41141 0.00000 0.00000 0.41141 0.00000 0.00000 0.00000 -0.82283 0.00000 0.00000 -0.82283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.527 0.000 0.000 -349.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337575E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933038E-02 :DEN : DENSITY INTEGRALS = -6541.706908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08481 -0.08481 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74704 -0.08481 -0.66223 v5,v5c,v5x -0.74704 -0.08481 -0.66223 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76655 v5,v5c,v5x -1.76206 -0.99550 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254572 -3.4254572 -3.4189665 -3.4189665 -3.4188449 :EIG00006: -3.4174077 -2.4781103 -2.0547537 -2.0547537 -2.0546337 :EIG00011: -2.0546337 -2.0545777 -2.0537121 -2.0532930 -2.0532556 :EIG00016: -2.0524485 -2.0521888 -1.0824169 -1.0824169 -1.0811940 :EIG00021: -0.3962005 -0.2535334 0.0990784 0.2381887 0.2508941 :EIG00026: 0.2508941 0.3004677 0.3412265 0.3412265 0.4096956 :EIG00031: 0.4165863 0.4625906 0.4816684 0.4816684 0.5100224 :EIG00036: 0.6164095 0.6657259 0.6657259 0.7163499 0.7707096 :EIG00041: 0.8425537 0.8547015 0.8591839 0.8878300 0.8878300 :EIG00046: 0.9089956 1.1133461 1.1964478 1.1964478 1.2130203 :EIG00051: 1.2539139 1.2539139 1.4579354 1.4732322 1.4738486 :EIG00056: 1.4738486 1.4876900 1.5586564 1.6443919 1.6869878 :EIG00061: 1.8240675 1.8338697 1.8985547 1.8985547 1.9211202 :EIG00066: 1.9211202 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250894 0.282368 2.00000000 :BAN00027: 27 0.263010 0.309103 2.00000000 :BAN00028: 28 0.294217 0.341226 2.00000000 :BAN00029: 29 0.314027 0.374023 2.00000000 :BAN00030: 30 0.349030 0.414198 2.00000000 :BAN00031: 31 0.353430 0.462714 2.00000000 :BAN00032: 32 0.396093 0.470873 2.00000000 :BAN00033: 33 0.402786 0.484990 1.96476680 :BAN00034: 34 0.427560 0.515541 1.74938256 :BAN00035: 35 0.441598 0.567705 0.27619199 :BAN00036: 36 0.465392 0.631906 0.00967651 :BAN00037: 37 0.528908 0.673288 0.00000000 :BAN00038: 38 0.533835 0.737230 0.00000000 :BAN00039: 39 0.675703 0.800613 0.00000000 :BAN00040: 40 0.728060 0.839283 0.00000000 :BAN00041: 41 0.789227 0.889505 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4678 6.2192 0.0310 2.1345 4.3333 0.0000 1.2499 1.2966 1.1700 2.5028 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2176 0.3984 0.2526 6.1408 0.3933 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 2.098033 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2798 1.5005 0.2534 0.0646 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.651119 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280679 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0626 0.0432 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0697 0.2393 0.1001 0.2649 0.2865 0.3356 0.0092 0.3195 :VZZ003: EFG INSIDE SPHERE 3 = -0.766375 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725306826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318447107 Ry :2S 001: 2S -59.244832593 Ry :2PP001: 2P* -50.946822281 Ry :2P 001: 2P -50.029418657 Ry :3S 001: 3S -5.914163866 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.477 0.000 0.000 264.477 :1S 002: 1S -860.156823969 Ry :2S 002: 2S -108.289529393 Ry :2PP002: 2P* -96.646036377 Ry :2P 002: 2P -93.958758298 Ry :3S 002: 3S -13.047627225 Ry :3PP002: 3P* -9.136636742 Ry :3P 002: 3P -8.767624722 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255744040 Ry :2S 003: 2S -29.454228161 Ry :2PP003: 2P* -23.783467583 Ry :2P 003: 2P -23.512398360 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011427 0.000000 14883.071167 14889.082594 :RTO002: 2 39.353413 0.000000 34991.528368 35030.881781 :RTO003: 3 61.083290 0.000000 6037.130033 6098.213323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0800493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1271623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905148 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001822 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006346 :DIS : CHARGE DISTANCE ( 0.0014220 for atom 1 spin 1) 0.0007686 :BIG check (qbig,qrms,qtot) 0.474D-03 0.672D-03 0.769D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01656 DISTAN 0.0002260 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004384 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9826 Expected 0.0135 Next 0.0868 All 0.9832 :INFO : Bounds 0.578D-01 0.200D+00 0.115D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 4.202 RED 0.983 PRED 0.013 NEXT 0.087 :INFO : DMIXM and Projections 0.578D-01 0.868D-01 :DIRP : |BROYD|= 0.456D-02 |PRATT|= 0.267D-03 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.132D-01 |PRATT|= 0.119D-02 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.962875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.050 0.000 0.000 -85.050 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.050 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.050000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45082E+00 :EFG001: EFG = 1.95984 *10**21 V / m**2 V20 TOT/SRF= 1.69727 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97992 0.00000 0.00000 -0.97992 0.00000 0.00000 0.00000 -0.97992 0.00000 0.00000 -0.97992 0.00000 0.00000 0.00000 1.95984 0.00000 0.00000 1.95984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.66004 *10**21 V / m**2 V20 TOT/SRF= 2.30366 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33002 0.00000 0.00000 -1.33002 0.00000 0.00000 0.00000 -1.33002 0.00000 0.00000 -1.33002 0.00000 0.00000 0.00000 2.66004 0.00000 0.00000 2.66004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37912E+00 :EFG003: EFG = -0.81466 *10**21 V / m**2 V20 TOT/SRF= -0.70552 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40733 0.00000 0.00000 0.40733 0.00000 0.00000 0.00000 0.40733 0.00000 0.00000 0.40733 0.00000 0.00000 0.00000 -0.81466 0.00000 0.00000 -0.81466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.938 0.000 0.000 -352.938 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326785E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929852E-02 :DEN : DENSITY INTEGRALS = -6541.699458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08446 -0.08446 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74676 -0.08446 -0.66230 v5,v5c,v5x -0.74676 -0.08446 -0.66230 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256138 -3.4256138 -3.4191790 -3.4191229 -3.4191229 :EIG00006: -3.4177420 -2.4778701 -2.0548053 -2.0548053 -2.0546854 :EIG00011: -2.0546854 -2.0546288 -2.0537636 -2.0533409 -2.0533035 :EIG00016: -2.0524959 -2.0522363 -1.0821562 -1.0821562 -1.0810042 :EIG00021: -0.3962771 -0.2536112 0.0990430 0.2380545 0.2507207 :EIG00026: 0.2507207 0.3003062 0.3410773 0.3410773 0.4095238 :EIG00031: 0.4163541 0.4624322 0.4814850 0.4814850 0.5098925 :EIG00036: 0.6166147 0.6656798 0.6656798 0.7163459 0.7706664 :EIG00041: 0.8428036 0.8546097 0.8593396 0.8879639 0.8879639 :EIG00046: 0.9088667 1.1133815 1.1963974 1.1963974 1.2130320 :EIG00051: 1.2538980 1.2538980 1.4578897 1.4732044 1.4738461 :EIG00056: 1.4738461 1.4876765 1.5586024 1.6444114 1.6871698 :EIG00061: 1.8240156 1.8338321 1.8985963 1.8985963 1.9211078 :EIG00066: 1.9211078 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250721 0.282331 2.00000000 :BAN00027: 27 0.262887 0.308939 2.00000000 :BAN00028: 28 0.294128 0.341077 2.00000000 :BAN00029: 29 0.313910 0.373840 2.00000000 :BAN00030: 30 0.348842 0.413972 2.00000000 :BAN00031: 31 0.353209 0.462555 2.00000000 :BAN00032: 32 0.395935 0.470860 2.00000000 :BAN00033: 33 0.402571 0.484798 1.96499496 :BAN00034: 34 0.427379 0.515423 1.74965430 :BAN00035: 35 0.441357 0.567595 0.27595093 :BAN00036: 36 0.465321 0.632081 0.00939981 :BAN00037: 37 0.528750 0.673243 0.00000000 :BAN00038: 38 0.533674 0.737177 0.00000000 :BAN00039: 39 0.675678 0.800610 0.00000000 :BAN00040: 40 0.728235 0.839362 0.00000000 :BAN00041: 41 0.789314 0.889629 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4679 6.2209 0.0310 2.1345 4.3334 0.0000 1.2505 1.2965 1.1697 2.5041 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2175 0.3984 0.2524 6.1424 0.3931 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.037019 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4924 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2796 1.5001 0.2533 0.0646 0.3719 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.657431 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279826 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0530 0.0625 0.0430 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2648 0.2858 0.3353 0.0092 0.3194 :VZZ003: EFG INSIDE SPHERE 3 = -0.765192 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730916362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9097066825 = 26.2653710971 sum_i Sigma_oo(i)*n(i)/2= 82.4935286317 *n/2= 82.2913862275 :EORB -0.644095069552 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318521472 Ry :2S 001: 2S -59.244940146 Ry :2PP001: 2P* -50.946923978 Ry :2P 001: 2P -50.029520894 Ry :3S 001: 3S -5.914376968 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.152 0.000 0.000 266.152 :1S 002: 1S -860.156873510 Ry :2S 002: 2S -108.289579619 Ry :2PP002: 2P* -96.646086894 Ry :2P 002: 2P -93.958808792 Ry :3S 002: 3S -13.047675446 Ry :3PP002: 3P* -9.136685365 Ry :3P 002: 3P -8.767673453 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255524916 Ry :2S 003: 2S -29.453992658 Ry :2PP003: 2P* -23.783233960 Ry :2P 003: 2P -23.512164621 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012662 0.000000 14883.067684 14889.080346 :RTO002: 2 39.354110 0.000000 34991.528230 35030.882340 :RTO003: 3 61.088715 0.000000 6037.130146 6098.218860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289402 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902290 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000382 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001926 :DIS : CHARGE DISTANCE ( 0.0001926 for atom 3 spin 1) 0.0001012 :BIG check (qbig,qrms,qtot) 0.642D-04 0.825D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01554 DISTAN 0.0000385 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000445 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.1401 Expected 0.0868 Next 0.9607 All 0.1057 :INFO : Bounds 0.116D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 0.140 PRED 0.087 NEXT 0.961 :INFO : DMIXM and Projections 0.104D+00 0.961D+00 :DIRP : |BROYD|= 0.703D-04 |PRATT|= 0.794D-04 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.281D-03 |PRATT|= 0.226D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902111 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.963310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.786 0.000 0.000 -86.786 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.786 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.786000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.96116 *10**21 V / m**2 V20 TOT/SRF= 1.69841 -0.02511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98058 0.00000 0.00000 -0.98058 0.00000 0.00000 0.00000 -0.98058 0.00000 0.00000 -0.98058 0.00000 0.00000 0.00000 1.96116 0.00000 0.00000 1.96116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65967 *10**21 V / m**2 V20 TOT/SRF= 2.30334 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32984 0.00000 0.00000 -1.32984 0.00000 0.00000 0.00000 -1.32984 0.00000 0.00000 -1.32984 0.00000 0.00000 0.00000 2.65967 0.00000 0.00000 2.65967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37911E+00 :EFG003: EFG = -0.81425 *10**21 V / m**2 V20 TOT/SRF= -0.70516 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40712 0.00000 0.00000 0.40712 0.00000 0.00000 0.00000 0.40712 0.00000 0.00000 0.40712 0.00000 0.00000 0.00000 -0.81425 0.00000 0.00000 -0.81425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.737 0.000 0.000 -352.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326681E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326681E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929446E-02 :DEN : DENSITY INTEGRALS = -6541.699415 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08447 -0.08447 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74677 -0.08447 -0.66230 v5,v5c,v5x -0.74677 -0.08447 -0.66230 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256057 -3.4256057 -3.4191767 -3.4191148 -3.4191148 :EIG00006: -3.4177397 -2.4778797 -2.0548080 -2.0548080 -2.0546880 :EIG00011: -2.0546880 -2.0546314 -2.0537661 -2.0533437 -2.0533063 :EIG00016: -2.0524987 -2.0522391 -1.0821671 -1.0821671 -1.0810149 :EIG00021: -0.3962752 -0.2536096 0.0990437 0.2380612 0.2507245 :EIG00026: 0.2507245 0.3003161 0.3410810 0.3410810 0.4095256 :EIG00031: 0.4163576 0.4624413 0.4814889 0.4814889 0.5099020 :EIG00036: 0.6166065 0.6656792 0.6656792 0.7163446 0.7706675 :EIG00041: 0.8427934 0.8546131 0.8593310 0.8879571 0.8879571 :EIG00046: 0.9088697 1.1133785 1.1963995 1.1963995 1.2130309 :EIG00051: 1.2538984 1.2538984 1.4578893 1.4732048 1.4738455 :EIG00056: 1.4738455 1.4876769 1.5586046 1.6444114 1.6871621 :EIG00061: 1.8240155 1.8338328 1.8985949 1.8985949 1.9211070 :EIG00066: 1.9211070 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250725 0.282332 2.00000000 :BAN00027: 27 0.262893 0.308948 2.00000000 :BAN00028: 28 0.294131 0.341081 2.00000000 :BAN00029: 29 0.313914 0.373848 2.00000000 :BAN00030: 30 0.348849 0.413975 2.00000000 :BAN00031: 31 0.353215 0.462565 2.00000000 :BAN00032: 32 0.395939 0.470860 2.00000000 :BAN00033: 33 0.402577 0.484802 1.96498543 :BAN00034: 34 0.427382 0.515424 1.74965707 :BAN00035: 35 0.441362 0.567597 0.27595239 :BAN00036: 36 0.465323 0.632073 0.00940511 :BAN00037: 37 0.528755 0.673242 0.00000000 :BAN00038: 38 0.533680 0.737179 0.00000000 :BAN00039: 39 0.675678 0.800607 0.00000000 :BAN00040: 40 0.728228 0.839359 0.00000000 :BAN00041: 41 0.789310 0.889623 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2472 1.3014 1.1678 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1424 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.211419 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5003 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.668857 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280064 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761663 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730180229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318515052 Ry :2S 001: 2S -59.244936402 Ry :2PP001: 2P* -50.946919982 Ry :2P 001: 2P -50.029516920 Ry :3S 001: 3S -5.914371095 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.053 0.000 0.000 266.053 :1S 002: 1S -860.156879321 Ry :2S 002: 2S -108.289584390 Ry :2PP002: 2P* -96.646091833 Ry :2P 002: 2P -93.958813709 Ry :3S 002: 3S -13.047678366 Ry :3PP002: 3P* -9.136688253 Ry :3P 002: 3P -8.767676301 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255525735 Ry :2S 003: 2S -29.453998169 Ry :2PP003: 2P* -23.783238961 Ry :2P 003: 2P -23.512169657 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013575 0.000000 14883.067800 14889.081375 :RTO002: 2 39.352126 0.000000 34991.528305 35030.880431 :RTO003: 3 61.081441 0.000000 6037.130077 6098.211518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902861 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902111 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001040 :DIS : CHARGE DISTANCE ( 0.0002647 for atom 1 spin 1) 0.0001684 :BIG check (qbig,qrms,qtot) 0.882D-04 0.131D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01553 DISTAN 0.0002150 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003464 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 6.7796 Expected 0.9607 Next 0.1254 All 7.5549 :INFO : Bounds 0.520D-01 0.200D+00 0.797D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.044 RED 6.780 PRED 0.961 NEXT 0.125 :INFO : DMIXM and Projections 0.520D-01 0.125D+00 :DIRP : |BROYD|= 0.500D-04 |PRATT|= 0.220D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.852D-03 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902127 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.684 0.000 0.000 -86.684 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.684 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45082E+00 :EFG001: EFG = 1.96159 *10**21 V / m**2 V20 TOT/SRF= 1.69879 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98080 0.00000 0.00000 -0.98080 0.00000 0.00000 0.00000 -0.98080 0.00000 0.00000 -0.98080 0.00000 0.00000 0.00000 1.96159 0.00000 0.00000 1.96159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65921 *10**21 V / m**2 V20 TOT/SRF= 2.30294 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32960 0.00000 0.00000 -1.32960 0.00000 0.00000 0.00000 -1.32960 0.00000 0.00000 -1.32960 0.00000 0.00000 0.00000 2.65921 0.00000 0.00000 2.65921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37911E+00 :EFG003: EFG = -0.81424 *10**21 V / m**2 V20 TOT/SRF= -0.70515 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40712 0.00000 0.00000 0.40712 0.00000 0.00000 0.00000 0.40712 0.00000 0.00000 0.40712 0.00000 0.00000 0.00000 -0.81424 0.00000 0.00000 -0.81424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.783 0.000 0.000 -352.783 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4134965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929379E-02 :DEN : DENSITY INTEGRALS = -6541.699165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08446 -0.08446 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74677 -0.08446 -0.66230 v5,v5c,v5x -0.74677 -0.08446 -0.66230 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256109 -3.4256109 -3.4191803 -3.4191200 -3.4191200 :EIG00006: -3.4177433 -2.4778719 -2.0548095 -2.0548095 -2.0546895 :EIG00011: -2.0546895 -2.0546329 -2.0537676 -2.0533453 -2.0533079 :EIG00016: -2.0525003 -2.0522406 -1.0821594 -1.0821594 -1.0810072 :EIG00021: -0.3962770 -0.2536113 0.0990425 0.2380572 0.2507214 :EIG00026: 0.2507214 0.3003103 0.3410781 0.3410781 0.4095232 :EIG00031: 0.4163542 0.4624358 0.4814858 0.4814858 0.5098963 :EIG00036: 0.6166110 0.6656784 0.6656784 0.7163452 0.7706658 :EIG00041: 0.8428001 0.8546110 0.8593364 0.8879620 0.8879620 :EIG00046: 0.9088673 1.1133803 1.1963978 1.1963978 1.2130306 :EIG00051: 1.2538979 1.2538979 1.4578893 1.4732042 1.4738454 :EIG00056: 1.4738454 1.4876765 1.5586031 1.6444109 1.6871661 :EIG00061: 1.8240158 1.8338326 1.8985956 1.8985956 1.9211077 :EIG00066: 1.9211077 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250721 0.282331 2.00000000 :BAN00027: 27 0.262890 0.308942 2.00000000 :BAN00028: 28 0.294129 0.341078 2.00000000 :BAN00029: 29 0.313911 0.373843 2.00000000 :BAN00030: 30 0.348845 0.413972 2.00000000 :BAN00031: 31 0.353211 0.462559 2.00000000 :BAN00032: 32 0.395936 0.470859 2.00000000 :BAN00033: 33 0.402573 0.484799 1.96499032 :BAN00034: 34 0.427379 0.515422 1.74965783 :BAN00035: 35 0.441358 0.567595 0.27594970 :BAN00036: 36 0.465321 0.632077 0.00940216 :BAN00037: 37 0.528751 0.673241 0.00000000 :BAN00038: 38 0.533675 0.737178 0.00000000 :BAN00039: 39 0.675677 0.800609 0.00000000 :BAN00040: 40 0.728232 0.839360 0.00000000 :BAN00041: 41 0.789312 0.889627 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2472 1.3014 1.1678 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.211821 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.668988 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280044 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761657 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730292752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318523308 Ry :2S 001: 2S -59.244941707 Ry :2PP001: 2P* -50.946925636 Ry :2P 001: 2P -50.029522543 Ry :3S 001: 3S -5.914375659 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.072 0.000 0.000 266.072 :1S 002: 1S -860.156881068 Ry :2S 002: 2S -108.289586468 Ry :2PP002: 2P* -96.646093879 Ry :2P 002: 2P -93.958815759 Ry :3S 002: 3S -13.047679944 Ry :3PP002: 3P* -9.136689818 Ry :3P 002: 3P -8.767677851 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255520403 Ry :2S 003: 2S -29.453992036 Ry :2PP003: 2P* -23.783232925 Ry :2P 003: 2P -23.512163613 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013604 0.000000 14883.067854 14889.081458 :RTO002: 2 39.352127 0.000000 34991.528301 35030.880429 :RTO003: 3 61.081383 0.000000 6037.130099 6098.211482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902809 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902127 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000978 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0002681 for atom 1 spin 1) 0.0001631 :BIG check (qbig,qrms,qtot) 0.894D-04 0.130D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01554 DISTAN 0.0002134 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003457 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.9953 Expected 0.1254 Next 0.1181 All 0.9976 :INFO : Bounds 0.522D-01 0.200D+00 0.846D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.995 PRED 0.125 NEXT 0.118 :INFO : DMIXM and Projections 0.522D-01 0.118D+00 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.218D-03 ANGLE= 144.9 DEGREES :DIRB : |BROYD|= 0.588D-03 |PRATT|= 0.851D-03 ANGLE= 128.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902089 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.711 0.000 0.000 -86.711 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.711 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.711000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.96033 *10**21 V / m**2 V20 TOT/SRF= 1.69769 -0.02511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98016 0.00000 0.00000 -0.98016 0.00000 0.00000 0.00000 -0.98016 0.00000 0.00000 -0.98016 0.00000 0.00000 0.00000 1.96033 0.00000 0.00000 1.96033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.66055 *10**21 V / m**2 V20 TOT/SRF= 2.30410 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33027 0.00000 0.00000 -1.33027 0.00000 0.00000 0.00000 -1.33027 0.00000 0.00000 -1.33027 0.00000 0.00000 0.00000 2.66055 0.00000 0.00000 2.66055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37911E+00 :EFG003: EFG = -0.81414 *10**21 V / m**2 V20 TOT/SRF= -0.70506 -0.04008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40707 0.00000 0.00000 0.40707 0.00000 0.00000 0.00000 0.40707 0.00000 0.00000 0.40707 0.00000 0.00000 0.00000 -0.81414 0.00000 0.00000 -0.81414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.842 0.000 0.000 -352.842 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4133575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4133575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326506E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326506E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929516E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929516E-02 :DEN : DENSITY INTEGRALS = -6541.699620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08447 -0.08447 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74677 -0.08447 -0.66230 v5,v5c,v5x -0.74677 -0.08447 -0.66230 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256067 -3.4256067 -3.4191823 -3.4191158 -3.4191158 :EIG00006: -3.4177453 -2.4778839 -2.0548040 -2.0548040 -2.0546841 :EIG00011: -2.0546841 -2.0546275 -2.0537622 -2.0533396 -2.0533022 :EIG00016: -2.0524946 -2.0522349 -1.0821705 -1.0821705 -1.0810202 :EIG00021: -0.3962743 -0.2536087 0.0990448 0.2380613 0.2507232 :EIG00026: 0.2507232 0.3003164 0.3410803 0.3410803 0.4095232 :EIG00031: 0.4163544 0.4624407 0.4814868 0.4814868 0.5099023 :EIG00036: 0.6166063 0.6656789 0.6656789 0.7163440 0.7706688 :EIG00041: 0.8427913 0.8546124 0.8593283 0.8879540 0.8879540 :EIG00046: 0.9088689 1.1133769 1.1964004 1.1964004 1.2130320 :EIG00051: 1.2538988 1.2538988 1.4578882 1.4732053 1.4738456 :EIG00056: 1.4738456 1.4876770 1.5586046 1.6444122 1.6871620 :EIG00061: 1.8240136 1.8338316 1.8985950 1.8985950 1.9211055 :EIG00066: 1.9211055 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250723 0.282333 2.00000000 :BAN00027: 27 0.262893 0.308948 2.00000000 :BAN00028: 28 0.294131 0.341080 2.00000000 :BAN00029: 29 0.313914 0.373847 2.00000000 :BAN00030: 30 0.348848 0.413972 2.00000000 :BAN00031: 31 0.353213 0.462564 2.00000000 :BAN00032: 32 0.395938 0.470860 2.00000000 :BAN00033: 33 0.402575 0.484800 1.96498794 :BAN00034: 34 0.427380 0.515423 1.74966230 :BAN00035: 35 0.441359 0.567596 0.27595242 :BAN00036: 36 0.465324 0.632073 0.00939734 :BAN00037: 37 0.528754 0.673241 0.00000000 :BAN00038: 38 0.533679 0.737180 0.00000000 :BAN00039: 39 0.675679 0.800605 0.00000000 :BAN00040: 40 0.728227 0.839358 0.00000000 :BAN00041: 41 0.789310 0.889620 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129824 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2472 1.3014 1.1677 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.209974 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.669044 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280065 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761639 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730180159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318509767 Ry :2S 001: 2S -59.244936226 Ry :2PP001: 2P* -50.946919165 Ry :2P 001: 2P -50.029516159 Ry :3S 001: 3S -5.914373776 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.116 0.000 0.000 266.116 :1S 002: 1S -860.156872649 Ry :2S 002: 2S -108.289577819 Ry :2PP002: 2P* -96.646085208 Ry :2P 002: 2P -93.958807092 Ry :3S 002: 3S -13.047674092 Ry :3PP002: 3P* -9.136684030 Ry :3P 002: 3P -8.767672137 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255527665 Ry :2S 003: 2S -29.454000297 Ry :2PP003: 2P* -23.783241053 Ry :2P 003: 2P -23.512171754 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013575 0.000000 14883.067645 14889.081220 :RTO002: 2 39.352085 0.000000 34991.528256 35030.880342 :RTO003: 3 61.081457 0.000000 6037.130053 6098.211511 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902762 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800654 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902089 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001120 :DIS : CHARGE DISTANCE ( 0.0002852 for atom 1 spin 1) 0.0001771 :BIG check (qbig,qrms,qtot) 0.951D-04 0.140D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01549 DISTAN 0.0002213 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003520 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 1.0279 Expected 0.1181 Next 0.0912 All 1.0196 :INFO : Bounds 0.512D-01 0.200D+00 0.110D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 1.028 PRED 0.118 NEXT 0.091 :INFO : DMIXM and Projections 0.512D-01 0.912D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.220D-03 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.623D-03 |PRATT|= 0.851D-03 ANGLE= 117.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0819134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.726 0.000 0.000 -86.726 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.726 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.726000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.95377 *10**21 V / m**2 V20 TOT/SRF= 1.69201 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97689 0.00000 0.00000 -0.97689 0.00000 0.00000 0.00000 -0.97689 0.00000 0.00000 -0.97689 0.00000 0.00000 0.00000 1.95377 0.00000 0.00000 1.95377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.66352 *10**21 V / m**2 V20 TOT/SRF= 2.30668 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33176 0.00000 0.00000 -1.33176 0.00000 0.00000 0.00000 -1.33176 0.00000 0.00000 -1.33176 0.00000 0.00000 0.00000 2.66352 0.00000 0.00000 2.66352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37909E+00 :EFG003: EFG = -0.81484 *10**21 V / m**2 V20 TOT/SRF= -0.70567 -0.04008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40742 0.00000 0.00000 0.40742 0.00000 0.00000 0.00000 0.40742 0.00000 0.00000 0.40742 0.00000 0.00000 0.00000 -0.81484 0.00000 0.00000 -0.81484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.266 0.000 0.000 -353.266 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930291E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930291E-02 :DEN : DENSITY INTEGRALS = -6541.701130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08448 -0.08448 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74678 -0.08448 -0.66230 v5,v5c,v5x -0.74678 -0.08448 -0.66230 :VZERY:v0,v0c,v0x -1.76211 -0.99556 -0.76655 v5,v5c,v5x -1.76211 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256114 -3.4256114 -3.4191777 -3.4191205 -3.4191205 :EIG00006: -3.4177408 -2.4779134 -2.0547770 -2.0547770 -2.0546571 :EIG00011: -2.0546571 -2.0546006 -2.0537353 -2.0533122 -2.0532748 :EIG00016: -2.0524672 -2.0522075 -1.0821988 -1.0821988 -1.0810494 :EIG00021: -0.3962644 -0.2535983 0.0990522 0.2380648 0.2507286 :EIG00026: 0.2507286 0.3003173 0.3410870 0.3410870 0.4095261 :EIG00031: 0.4163574 0.4624375 0.4814894 0.4814894 0.5098990 :EIG00036: 0.6165933 0.6656819 0.6656819 0.7163431 0.7706769 :EIG00041: 0.8427685 0.8546133 0.8593102 0.8879347 0.8879347 :EIG00046: 0.9088743 1.1133700 1.1964071 1.1964071 1.2130370 :EIG00051: 1.2539011 1.2539011 1.4578885 1.4732098 1.4738464 :EIG00056: 1.4738464 1.4876777 1.5586061 1.6444126 1.6871509 :EIG00061: 1.8240109 1.8338294 1.8985920 1.8985920 1.9211010 :EIG00066: 1.9211010 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250729 0.282336 2.00000000 :BAN00027: 27 0.262897 0.308949 2.00000000 :BAN00028: 28 0.294136 0.341087 2.00000000 :BAN00029: 29 0.313918 0.373848 2.00000000 :BAN00030: 30 0.348851 0.413975 2.00000000 :BAN00031: 31 0.353217 0.462561 2.00000000 :BAN00032: 32 0.395940 0.470860 2.00000000 :BAN00033: 33 0.402577 0.484804 1.96498971 :BAN00034: 34 0.427382 0.515429 1.74965152 :BAN00035: 35 0.441361 0.567599 0.27597948 :BAN00036: 36 0.465332 0.632060 0.00937929 :BAN00037: 37 0.528755 0.673243 0.00000000 :BAN00038: 38 0.533679 0.737184 0.00000000 :BAN00039: 39 0.675684 0.800597 0.00000000 :BAN00040: 40 0.728214 0.839352 0.00000000 :BAN00041: 41 0.789305 0.889603 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2472 1.3014 1.1678 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.213093 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.669861 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761639 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729757351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318496190 Ry :2S 001: 2S -59.244938380 Ry :2PP001: 2P* -50.946919488 Ry :2P 001: 2P -50.029516643 Ry :3S 001: 3S -5.914376317 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.392 0.000 0.000 266.392 :1S 002: 1S -860.156829489 Ry :2S 002: 2S -108.289536480 Ry :2PP002: 2P* -96.646043351 Ry :2P 002: 2P -93.958765305 Ry :3S 002: 3S -13.047645742 Ry :3PP002: 3P* -9.136655891 Ry :3P 002: 3P -8.767644295 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255551729 Ry :2S 003: 2S -29.454023492 Ry :2PP003: 2P* -23.783264265 Ry :2P 003: 2P -23.512194973 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013510 0.000000 14883.067360 14889.080870 :RTO002: 2 39.351714 0.000000 34991.527955 35030.879669 :RTO003: 3 61.081644 0.000000 6037.129995 6098.211639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0819134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001845 :DIS : CHARGE DISTANCE ( 0.0003566 for atom 1 spin 1) 0.0002118 :BIG check (qbig,qrms,qtot) 0.119D-03 0.174D-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 10.01546 DISTAN 0.0002274 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003616 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 1.0273 Expected 0.0912 Next 0.0835 All 1.0273 :INFO : Bounds 0.498D-01 0.200D+00 0.120D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.943 RED 1.027 PRED 0.091 NEXT 0.084 :INFO : DMIXM and Projections 0.498D-01 0.835D-01 :DIRP : |BROYD|= 0.514D-04 |PRATT|= 0.218D-03 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.850D-03 ANGLE= 64.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0819091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902141 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.874 0.000 0.000 -86.874 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.874 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.874000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45084E+00 :EFG001: EFG = 1.95565 *10**21 V / m**2 V20 TOT/SRF= 1.69364 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97782 0.00000 0.00000 -0.97782 0.00000 0.00000 0.00000 -0.97782 0.00000 0.00000 -0.97782 0.00000 0.00000 0.00000 1.95565 0.00000 0.00000 1.95565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.66280 *10**21 V / m**2 V20 TOT/SRF= 2.30605 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33140 0.00000 0.00000 -1.33140 0.00000 0.00000 0.00000 -1.33140 0.00000 0.00000 -1.33140 0.00000 0.00000 0.00000 2.66280 0.00000 0.00000 2.66280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37909E+00 :EFG003: EFG = -0.81462 *10**21 V / m**2 V20 TOT/SRF= -0.70548 -0.04008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40731 0.00000 0.00000 0.40731 0.00000 0.00000 0.00000 0.40731 0.00000 0.00000 0.40731 0.00000 0.00000 0.00000 -0.81462 0.00000 0.00000 -0.81462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.114 0.000 0.000 -353.114 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132642E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4132642E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930104E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930104E-02 :DEN : DENSITY INTEGRALS = -6541.700735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08448 -0.08448 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74678 -0.08448 -0.66230 v5,v5c,v5x -0.74678 -0.08448 -0.66230 :VZERY:v0,v0c,v0x -1.76211 -0.99556 -0.76655 v5,v5c,v5x -1.76211 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256098 -3.4256098 -3.4191800 -3.4191190 -3.4191190 :EIG00006: -3.4177431 -2.4779081 -2.0547831 -2.0547831 -2.0546631 :EIG00011: -2.0546631 -2.0546066 -2.0537413 -2.0533183 -2.0532809 :EIG00016: -2.0524733 -2.0522137 -1.0821938 -1.0821938 -1.0810441 :EIG00021: -0.3962664 -0.2536003 0.0990504 0.2380647 0.2507274 :EIG00026: 0.2507274 0.3003181 0.3410857 0.3410857 0.4095248 :EIG00031: 0.4163562 0.4624390 0.4814887 0.4814887 0.5099006 :EIG00036: 0.6165954 0.6656808 0.6656808 0.7163433 0.7706752 :EIG00041: 0.8427725 0.8546134 0.8593133 0.8879383 0.8879383 :EIG00046: 0.9088731 1.1133711 1.1964058 1.1964058 1.2130356 :EIG00051: 1.2539007 1.2539007 1.4578884 1.4732088 1.4738460 :EIG00056: 1.4738460 1.4876777 1.5586059 1.6444125 1.6871525 :EIG00061: 1.8240115 1.8338299 1.8985926 1.8985926 1.9211018 :EIG00066: 1.9211018 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250727 0.282336 2.00000000 :BAN00027: 27 0.262897 0.308950 2.00000000 :BAN00028: 28 0.294135 0.341086 2.00000000 :BAN00029: 29 0.313918 0.373849 2.00000000 :BAN00030: 30 0.348851 0.413973 2.00000000 :BAN00031: 31 0.353216 0.462562 2.00000000 :BAN00032: 32 0.395940 0.470860 2.00000000 :BAN00033: 33 0.402577 0.484803 1.96498848 :BAN00034: 34 0.427381 0.515427 1.74965576 :BAN00035: 35 0.441360 0.567598 0.27597292 :BAN00036: 36 0.465330 0.632062 0.00938284 :BAN00037: 37 0.528755 0.673242 0.00000000 :BAN00038: 38 0.533679 0.737183 0.00000000 :BAN00039: 39 0.675683 0.800598 0.00000000 :BAN00040: 40 0.728216 0.839353 0.00000000 :BAN00041: 41 0.789305 0.889606 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2472 1.3014 1.1678 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.211841 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691277 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.669640 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761642 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729859208 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318500973 Ry :2S 001: 2S -59.244939197 Ry :2PP001: 2P* -50.946920789 Ry :2P 001: 2P -50.029517901 Ry :3S 001: 3S -5.914375896 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.298 0.000 0.000 266.298 :1S 002: 1S -860.156839311 Ry :2S 002: 2S -108.289545902 Ry :2PP002: 2P* -96.646052892 Ry :2P 002: 2P -93.958774829 Ry :3S 002: 3S -13.047652116 Ry :3PP002: 3P* -9.136662216 Ry :3P 002: 3P -8.767650550 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255547768 Ry :2S 003: 2S -29.454019974 Ry :2PP003: 2P* -23.783260721 Ry :2P 003: 2P -23.512191429 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013519 0.000000 14883.067456 14889.080975 :RTO002: 2 39.351799 0.000000 34991.528025 35030.879823 :RTO003: 3 61.081614 0.000000 6037.130006 6098.211620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776259 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902451 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0819091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902141 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001696 :DIS : CHARGE DISTANCE ( 0.0003439 for atom 1 spin 1) 0.0002049 :BIG check (qbig,qrms,qtot) 0.115D-03 0.167D-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 10.01546 DISTAN 0.0002261 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003593 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.9939 Expected 0.0835 Next 0.0767 All 0.9935 :INFO : Bounds 0.501D-01 0.200D+00 0.130D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 0.994 PRED 0.084 NEXT 0.077 :INFO : DMIXM and Projections 0.501D-01 0.767D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.216D-03 ANGLE= 39.7 DEGREES :DIRB : |BROYD|= 0.370D-03 |PRATT|= 0.850D-03 ANGLE= 45.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.816 0.000 0.000 -86.816 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.816 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.816000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.96046 *10**21 V / m**2 V20 TOT/SRF= 1.69781 -0.02507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98023 0.00000 0.00000 -0.98023 0.00000 0.00000 0.00000 -0.98023 0.00000 0.00000 -0.98023 0.00000 0.00000 0.00000 1.96046 0.00000 0.00000 1.96046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.66111 *10**21 V / m**2 V20 TOT/SRF= 2.30459 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33056 0.00000 0.00000 -1.33056 0.00000 0.00000 0.00000 -1.33056 0.00000 0.00000 -1.33056 0.00000 0.00000 0.00000 2.66111 0.00000 0.00000 2.66111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37909E+00 :EFG003: EFG = -0.81413 *10**21 V / m**2 V20 TOT/SRF= -0.70505 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40706 0.00000 0.00000 0.40706 0.00000 0.00000 0.00000 0.40706 0.00000 0.00000 0.40706 0.00000 0.00000 0.00000 -0.81413 0.00000 0.00000 -0.81413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.552 0.000 0.000 -352.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4133439E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4133439E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929835E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929835E-02 :DEN : DENSITY INTEGRALS = -6541.699956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08449 -0.08449 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74679 -0.08449 -0.66230 v5,v5c,v5x -0.74679 -0.08449 -0.66230 :VZERY:v0,v0c,v0x -1.76211 -0.99556 -0.76655 v5,v5c,v5x -1.76211 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256075 -3.4256075 -3.4191890 -3.4191167 -3.4191167 :EIG00006: -3.4177521 -2.4779136 -2.0547862 -2.0547862 -2.0546663 :EIG00011: -2.0546663 -2.0546097 -2.0537444 -2.0533219 -2.0532845 :EIG00016: -2.0524769 -2.0522172 -1.0821997 -1.0821997 -1.0810477 :EIG00021: -0.3962652 -0.2535991 0.0990482 0.2380688 0.2507270 :EIG00026: 0.2507270 0.3003234 0.3410865 0.3410865 0.4095197 :EIG00031: 0.4163519 0.4624441 0.4814879 0.4814879 0.5099046 :EIG00036: 0.6165894 0.6656765 0.6656765 0.7163438 0.7706739 :EIG00041: 0.8427666 0.8546158 0.8593093 0.8879363 0.8879363 :EIG00046: 0.9088724 1.1133687 1.1964061 1.1964061 1.2130319 :EIG00051: 1.2539008 1.2539008 1.4578888 1.4732092 1.4738439 :EIG00056: 1.4738439 1.4876780 1.5586069 1.6444110 1.6871454 :EIG00061: 1.8240133 1.8338310 1.8985920 1.8985920 1.9211017 :EIG00066: 1.9211017 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250727 0.282336 2.00000000 :BAN00027: 27 0.262901 0.308955 2.00000000 :BAN00028: 28 0.294136 0.341086 2.00000000 :BAN00029: 29 0.313919 0.373852 2.00000000 :BAN00030: 30 0.348853 0.413969 2.00000000 :BAN00031: 31 0.353217 0.462567 2.00000000 :BAN00032: 32 0.395939 0.470859 2.00000000 :BAN00033: 33 0.402577 0.484802 1.96498156 :BAN00034: 34 0.427378 0.515422 1.74966830 :BAN00035: 35 0.441358 0.567596 0.27596786 :BAN00036: 36 0.465328 0.632056 0.00938227 :BAN00037: 37 0.528754 0.673238 0.00000000 :BAN00038: 38 0.533679 0.737183 0.00000000 :BAN00039: 39 0.675681 0.800598 0.00000000 :BAN00040: 40 0.728211 0.839350 0.00000000 :BAN00041: 41 0.789301 0.889604 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2472 1.3014 1.1677 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.208314 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.669255 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761697 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729972047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318526737 Ry :2S 001: 2S -59.244955059 Ry :2PP001: 2P* -50.946938062 Ry :2P 001: 2P -50.029535047 Ry :3S 001: 3S -5.914377825 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.975 0.000 0.000 265.975 :1S 002: 1S -860.156845409 Ry :2S 002: 2S -108.289552385 Ry :2PP002: 2P* -96.646059382 Ry :2P 002: 2P -93.958781318 Ry :3S 002: 3S -13.047655664 Ry :3PP002: 3P* -9.136665702 Ry :3P 002: 3P -8.767653958 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255556093 Ry :2S 003: 2S -29.454030494 Ry :2PP003: 2P* -23.783271067 Ry :2P 003: 2P -23.512201781 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013481 0.000000 14883.067944 14889.081425 :RTO002: 2 39.351828 0.000000 34991.528064 35030.879892 :RTO003: 3 61.081683 0.000000 6037.130017 6098.211700 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902495 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801160 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001676 :DIS : CHARGE DISTANCE ( 0.0003617 for atom 1 spin 1) 0.0002093 :BIG check (qbig,qrms,qtot) 0.121D-03 0.174D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01551 DISTAN 0.0002203 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003521 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 0.9773 Expected 0.0767 Next 0.0780 All 0.9798 :INFO : Bounds 0.512D-01 0.200D+00 0.128D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 0.977 PRED 0.077 NEXT 0.078 :INFO : DMIXM and Projections 0.512D-01 0.780D-01 :DIRP : |BROYD|= 0.161D-04 |PRATT|= 0.212D-03 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.356D-04 |PRATT|= 0.849D-03 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.577 0.000 0.000 -86.577 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.577 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.96091 *10**21 V / m**2 V20 TOT/SRF= 1.69820 -0.02507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98045 0.00000 0.00000 -0.98045 0.00000 0.00000 0.00000 -0.98045 0.00000 0.00000 -0.98045 0.00000 0.00000 0.00000 1.96091 0.00000 0.00000 1.96091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.66090 *10**21 V / m**2 V20 TOT/SRF= 2.30441 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33045 0.00000 0.00000 -1.33045 0.00000 0.00000 0.00000 -1.33045 0.00000 0.00000 -1.33045 0.00000 0.00000 0.00000 2.66090 0.00000 0.00000 2.66090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37909E+00 :EFG003: EFG = -0.81406 *10**21 V / m**2 V20 TOT/SRF= -0.70499 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40703 0.00000 0.00000 0.40703 0.00000 0.00000 0.00000 0.40703 0.00000 0.00000 0.40703 0.00000 0.00000 0.00000 -0.81406 0.00000 0.00000 -0.81406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.550 0.000 0.000 -352.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4133561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4133561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929752E-02 :DEN : DENSITY INTEGRALS = -6541.699948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08449 -0.08449 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74679 -0.08449 -0.66230 v5,v5c,v5x -0.74679 -0.08449 -0.66230 :VZERY:v0,v0c,v0x -1.76211 -0.99556 -0.76655 v5,v5c,v5x -1.76211 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256073 -3.4256073 -3.4191897 -3.4191165 -3.4191165 :EIG00006: -3.4177528 -2.4779137 -2.0547863 -2.0547863 -2.0546663 :EIG00011: -2.0546663 -2.0546097 -2.0537444 -2.0533220 -2.0532846 :EIG00016: -2.0524770 -2.0522173 -1.0821997 -1.0821997 -1.0810477 :EIG00021: -0.3962652 -0.2535991 0.0990481 0.2380691 0.2507269 :EIG00026: 0.2507269 0.3003237 0.3410864 0.3410864 0.4095193 :EIG00031: 0.4163515 0.4624445 0.4814878 0.4814878 0.5099049 :EIG00036: 0.6165890 0.6656764 0.6656764 0.7163437 0.7706739 :EIG00041: 0.8427666 0.8546159 0.8593092 0.8879362 0.8879362 :EIG00046: 0.9088722 1.1133686 1.1964061 1.1964061 1.2130318 :EIG00051: 1.2539008 1.2539008 1.4578888 1.4732091 1.4738438 :EIG00056: 1.4738438 1.4876780 1.5586069 1.6444108 1.6871450 :EIG00061: 1.8240133 1.8338310 1.8985919 1.8985919 1.9211017 :EIG00066: 1.9211017 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250727 0.282336 2.00000000 :BAN00027: 27 0.262901 0.308955 2.00000000 :BAN00028: 28 0.294136 0.341086 2.00000000 :BAN00029: 29 0.313919 0.373852 2.00000000 :BAN00030: 30 0.348853 0.413969 2.00000000 :BAN00031: 31 0.353217 0.462568 2.00000000 :BAN00032: 32 0.395939 0.470859 2.00000000 :BAN00033: 33 0.402577 0.484801 1.96498139 :BAN00034: 34 0.427378 0.515422 1.74966932 :BAN00035: 35 0.441358 0.567596 0.27596740 :BAN00036: 36 0.465328 0.632056 0.00938189 :BAN00037: 37 0.528754 0.673238 0.00000000 :BAN00038: 38 0.533679 0.737183 0.00000000 :BAN00039: 39 0.675681 0.800598 0.00000000 :BAN00040: 40 0.728210 0.839350 0.00000000 :BAN00041: 41 0.789301 0.889604 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2472 1.3014 1.1677 2.5046 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.208026 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.669255 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761696 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729975029 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318527125 Ry :2S 001: 2S -59.244955359 Ry :2PP001: 2P* -50.946938380 Ry :2P 001: 2P -50.029535363 Ry :3S 001: 3S -5.914377882 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.976 0.000 0.000 265.976 :1S 002: 1S -860.156845479 Ry :2S 002: 2S -108.289552511 Ry :2PP002: 2P* -96.646059500 Ry :2P 002: 2P -93.958781437 Ry :3S 002: 3S -13.047655768 Ry :3PP002: 3P* -9.136665801 Ry :3P 002: 3P -8.767654055 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255554941 Ry :2S 003: 2S -29.454030030 Ry :2PP003: 2P* -23.783270530 Ry :2P 003: 2P -23.512201248 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013481 0.000000 14883.067973 14889.081454 :RTO002: 2 39.351827 0.000000 34991.528061 35030.879889 :RTO003: 3 61.081683 0.000000 6037.130011 6098.211694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902495 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000769 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001678 :DIS : CHARGE DISTANCE ( 0.0003619 for atom 1 spin 1) 0.0002090 :BIG check (qbig,qrms,qtot) 0.121D-03 0.174D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01551 DISTAN 0.0002196 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003514 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.9972 Expected 0.0780 Next 0.0442 All 0.9978 :INFO : Bounds 0.513D-01 0.200D+00 0.226D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.827 RED 0.997 PRED 0.078 NEXT 0.044 :INFO : DMIXM and Projections 0.513D-01 0.442D-01 :DIRP : |BROYD|= 0.835D-03 |PRATT|= 0.210D-03 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.177D-02 |PRATT|= 0.849D-03 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.574 0.000 0.000 -86.574 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.574 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.574000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.98172 *10**21 V / m**2 V20 TOT/SRF= 1.71622 -0.02504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99086 0.00000 0.00000 -0.99086 0.00000 0.00000 0.00000 -0.99086 0.00000 0.00000 -0.99086 0.00000 0.00000 0.00000 1.98172 0.00000 0.00000 1.98172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65057 *10**21 V / m**2 V20 TOT/SRF= 2.29546 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32529 0.00000 0.00000 -1.32529 0.00000 0.00000 0.00000 -1.32529 0.00000 0.00000 -1.32529 0.00000 0.00000 0.00000 2.65057 0.00000 0.00000 2.65057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37910E+00 :EFG003: EFG = -0.81040 *10**21 V / m**2 V20 TOT/SRF= -0.70183 -0.04007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40520 0.00000 0.00000 0.40520 0.00000 0.00000 0.00000 0.40520 0.00000 0.00000 0.40520 0.00000 0.00000 0.00000 -0.81040 0.00000 0.00000 -0.81040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.343 0.000 0.000 -353.343 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4139799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4139799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327474E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327474E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924800E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924800E-02 :DEN : DENSITY INTEGRALS = -6541.700567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08447 -0.08447 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74679 -0.08447 -0.66232 v5,v5c,v5x -0.74679 -0.08447 -0.66232 :VZERY:v0,v0c,v0x -1.76212 -0.99555 -0.76657 v5,v5c,v5x -1.76212 -0.99555 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255920 -3.4255920 -3.4192154 -3.4191011 -3.4191011 :EIG00006: -3.4177785 -2.4778953 -2.0547929 -2.0547929 -2.0546730 :EIG00011: -2.0546730 -2.0546154 -2.0537501 -2.0533327 -2.0532953 :EIG00016: -2.0524877 -2.0522281 -1.0821821 -1.0821821 -1.0810318 :EIG00021: -0.3962694 -0.2536039 0.0990482 0.2380769 0.2507177 :EIG00026: 0.2507177 0.3003348 0.3410790 0.3410790 0.4095056 :EIG00031: 0.4163339 0.4624625 0.4814812 0.4814812 0.5099202 :EIG00036: 0.6165836 0.6656732 0.6656732 0.7163395 0.7706760 :EIG00041: 0.8427805 0.8546192 0.8593145 0.8879454 0.8879454 :EIG00046: 0.9088601 1.1133659 1.1964064 1.1964064 1.2130329 :EIG00051: 1.2539002 1.2539002 1.4578856 1.4732036 1.4738418 :EIG00056: 1.4738418 1.4876777 1.5586072 1.6444034 1.6871383 :EIG00061: 1.8240108 1.8338306 1.8985913 1.8985913 1.9211009 :EIG00066: 1.9211009 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250718 0.282337 2.00000000 :BAN00027: 27 0.262907 0.308965 2.00000000 :BAN00028: 28 0.294135 0.341079 2.00000000 :BAN00029: 29 0.313918 0.373856 2.00000000 :BAN00030: 30 0.348853 0.413952 2.00000000 :BAN00031: 31 0.353210 0.462586 2.00000000 :BAN00032: 32 0.395940 0.470861 2.00000000 :BAN00033: 33 0.402574 0.484795 1.96498237 :BAN00034: 34 0.427371 0.515413 1.74971426 :BAN00035: 35 0.441350 0.567595 0.27593773 :BAN00036: 36 0.465330 0.632049 0.00936565 :BAN00037: 37 0.528753 0.673235 0.00000000 :BAN00038: 38 0.533678 0.737188 0.00000000 :BAN00039: 39 0.675680 0.800600 0.00000000 :BAN00040: 40 0.728208 0.839350 0.00000000 :BAN00041: 41 0.789298 0.889611 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2473 1.3012 1.1677 2.5047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.194945 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.669573 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761574 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730056726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318503055 Ry :2S 001: 2S -59.244940316 Ry :2PP001: 2P* -50.946922175 Ry :2P 001: 2P -50.029519268 Ry :3S 001: 3S -5.914375451 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.569 0.000 0.000 266.569 :1S 002: 1S -860.156852441 Ry :2S 002: 2S -108.289561512 Ry :2PP002: 2P* -96.646068114 Ry :2P 002: 2P -93.958790098 Ry :3S 002: 3S -13.047664751 Ry :3PP002: 3P* -9.136674558 Ry :3P 002: 3P -8.767662702 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255462472 Ry :2S 003: 2S -29.453975148 Ry :2PP003: 2P* -23.783211561 Ry :2P 003: 2P -23.512142542 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013551 0.000000 14883.068920 14889.082471 :RTO002: 2 39.351884 0.000000 34991.527921 35030.879805 :RTO003: 3 61.081480 0.000000 6037.129629 6098.211109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003049 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001761 :DIS : CHARGE DISTANCE ( 0.0003049 for atom 1 spin 1) 0.0001738 :BIG check (qbig,qrms,qtot) 0.102D-03 0.148D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01566 DISTAN 0.0001836 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003141 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.8655 Expected 0.0442 Next 0.0529 All 0.8905 :INFO : Bounds 0.576D-01 0.200D+00 0.189D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.865 PRED 0.044 NEXT 0.053 :INFO : DMIXM and Projections 0.576D-01 0.529D-01 :DIRP : |BROYD|= 0.731D-04 |PRATT|= 0.196D-03 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.848D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0818400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.774 0.000 0.000 -86.774 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.774 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.774000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.98329 *10**21 V / m**2 V20 TOT/SRF= 1.71758 -0.02504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99165 0.00000 0.00000 -0.99165 0.00000 0.00000 0.00000 -0.99165 0.00000 0.00000 -0.99165 0.00000 0.00000 0.00000 1.98329 0.00000 0.00000 1.98329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65011 *10**21 V / m**2 V20 TOT/SRF= 2.29507 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32506 0.00000 0.00000 -1.32506 0.00000 0.00000 0.00000 -1.32506 0.00000 0.00000 -1.32506 0.00000 0.00000 0.00000 2.65011 0.00000 0.00000 2.65011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37910E+00 :EFG003: EFG = -0.81013 *10**21 V / m**2 V20 TOT/SRF= -0.70159 -0.04007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40506 0.00000 0.00000 0.40506 0.00000 0.00000 0.00000 0.40506 0.00000 0.00000 0.40506 0.00000 0.00000 0.00000 -0.81013 0.00000 0.00000 -0.81013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.436 0.000 0.000 -353.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4140277E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4140277E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327655E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327655E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924377E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924377E-02 :DEN : DENSITY INTEGRALS = -6541.700712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08446 -0.08446 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74678 -0.08446 -0.66232 v5,v5c,v5x -0.74678 -0.08446 -0.66232 :VZERY:v0,v0c,v0x -1.76212 -0.99555 -0.76657 v5,v5c,v5x -1.76212 -0.99555 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255899 -3.4255899 -3.4192181 -3.4190990 -3.4190990 :EIG00006: -3.4177812 -2.4778937 -2.0547927 -2.0547927 -2.0546728 :EIG00011: -2.0546728 -2.0546152 -2.0537499 -2.0533328 -2.0532954 :EIG00016: -2.0524878 -2.0522281 -1.0821804 -1.0821804 -1.0810304 :EIG00021: -0.3962697 -0.2536042 0.0990484 0.2380780 0.2507169 :EIG00026: 0.2507169 0.3003363 0.3410783 0.3410783 0.4095043 :EIG00031: 0.4163320 0.4624649 0.4814806 0.4814806 0.5099222 :EIG00036: 0.6165834 0.6656731 0.6656731 0.7163391 0.7706766 :EIG00041: 0.8427821 0.8546197 0.8593151 0.8879463 0.8879463 :EIG00046: 0.9088588 1.1133656 1.1964065 1.1964065 1.2130332 :EIG00051: 1.2539002 1.2539002 1.4578853 1.4732032 1.4738417 :EIG00056: 1.4738417 1.4876778 1.5586073 1.6444029 1.6871380 :EIG00061: 1.8240104 1.8338306 1.8985914 1.8985914 1.9211008 :EIG00066: 1.9211008 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250717 0.282337 2.00000000 :BAN00027: 27 0.262907 0.308966 2.00000000 :BAN00028: 28 0.294135 0.341078 2.00000000 :BAN00029: 29 0.313918 0.373857 2.00000000 :BAN00030: 30 0.348853 0.413950 2.00000000 :BAN00031: 31 0.353210 0.462588 2.00000000 :BAN00032: 32 0.395940 0.470861 2.00000000 :BAN00033: 33 0.402573 0.484794 1.96498268 :BAN00034: 34 0.427370 0.515412 1.74971942 :BAN00035: 35 0.441350 0.567596 0.27593418 :BAN00036: 36 0.465330 0.632049 0.00936372 :BAN00037: 37 0.528753 0.673235 0.00000000 :BAN00038: 38 0.533679 0.737189 0.00000000 :BAN00039: 39 0.675680 0.800600 0.00000000 :BAN00040: 40 0.728208 0.839350 0.00000000 :BAN00041: 41 0.789297 0.889612 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4678 6.2209 0.0310 2.1344 4.3333 0.0000 1.2473 1.3012 1.1677 2.5048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3790 0.0785 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1425 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.193446 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691292 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5002 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.669593 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2860 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761564 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730039206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318498415 Ry :2S 001: 2S -59.244937306 Ry :2PP001: 2P* -50.946918940 Ry :2P 001: 2P -50.029516054 Ry :3S 001: 3S -5.914374839 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.634 0.000 0.000 266.634 :1S 002: 1S -860.156851792 Ry :2S 002: 2S -108.289560959 Ry :2PP002: 2P* -96.646067531 Ry :2P 002: 2P -93.958789518 Ry :3S 002: 3S -13.047664659 Ry :3PP002: 3P* -9.136674459 Ry :3P 002: 3P -8.767662608 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255457173 Ry :2S 003: 2S -29.453971228 Ry :2PP003: 2P* -23.783207482 Ry :2P 003: 2P -23.512138474 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013561 0.000000 14883.068937 14889.082498 :RTO002: 2 39.351884 0.000000 34991.527904 35030.879788 :RTO003: 3 61.081464 0.000000 6037.129614 6098.211078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902597 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0818400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000396 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001778 :DIS : CHARGE DISTANCE ( 0.0002975 for atom 1 spin 1) 0.0001704 :BIG check (qbig,qrms,qtot) 0.992D-04 0.146D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01567 DISTAN 0.0001802 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003094 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.9833 Expected 0.0529 Next 0.0813 All 0.9850 :INFO : Bounds 0.585D-01 0.200D+00 0.123D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 3.900 RED 0.983 PRED 0.053 NEXT 0.081 :INFO : DMIXM and Projections 0.585D-01 0.813D-01 :DIRP : |BROYD|= 0.337D-02 |PRATT|= 0.200D-03 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.119D-01 |PRATT|= 0.850D-03 ANGLE= 16.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903194 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.802 0.000 0.000 -86.802 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.802 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45077E+00 :EFG001: EFG = 2.04789 *10**21 V / m**2 V20 TOT/SRF= 1.77353 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02395 0.00000 0.00000 -1.02395 0.00000 0.00000 0.00000 -1.02395 0.00000 0.00000 -1.02395 0.00000 0.00000 0.00000 2.04789 0.00000 0.00000 2.04789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65379 *10**21 V / m**2 V20 TOT/SRF= 2.29825 0.00761 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32689 0.00000 0.00000 -1.32689 0.00000 0.00000 0.00000 -1.32689 0.00000 0.00000 -1.32689 0.00000 0.00000 0.00000 2.65379 0.00000 0.00000 2.65379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37916E+00 :EFG003: EFG = -0.80302 *10**21 V / m**2 V20 TOT/SRF= -0.69544 -0.04004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40151 0.00000 0.00000 0.40151 0.00000 0.00000 0.00000 0.40151 0.00000 0.00000 0.40151 0.00000 0.00000 0.00000 -0.80302 0.00000 0.00000 -0.80302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.571 0.000 0.000 -352.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5912259E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5912259E-02 :DEN : DENSITY INTEGRALS = -6541.702662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08442 -0.08442 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74677 -0.08442 -0.66235 v5,v5c,v5x -0.74677 -0.08442 -0.66235 :VZERY:v0,v0c,v0x -1.76215 -0.99554 -0.76661 v5,v5c,v5x -1.76215 -0.99554 -0.76661 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254736 -3.4254736 -3.4193803 -3.4189822 -3.4189822 :EIG00006: -3.4179435 -2.4778375 -2.0547884 -2.0547884 -2.0546684 :EIG00011: -2.0546684 -2.0546124 -2.0537471 -2.0533289 -2.0532916 :EIG00016: -2.0524837 -2.0522240 -1.0821220 -1.0821220 -1.0809755 :EIG00021: -0.3962765 -0.2536089 0.0990380 0.2381482 0.2506831 :EIG00026: 0.2506831 0.3004321 0.3410582 0.3410582 0.4094179 :EIG00031: 0.4162312 0.4626091 0.4814554 0.4814554 0.5100416 :EIG00036: 0.6165772 0.6656526 0.6656526 0.7163428 0.7706922 :EIG00041: 0.8428364 0.8546639 0.8593469 0.8879928 0.8879928 :EIG00046: 0.9088036 1.1133457 1.1964139 1.1964139 1.2130208 :EIG00051: 1.2539064 1.2539064 1.4578871 1.4731889 1.4738301 :EIG00056: 1.4738301 1.4876938 1.5586232 1.6443827 1.6871151 :EIG00061: 1.8240070 1.8338439 1.8986064 1.8986064 1.9211033 :EIG00066: 1.9211033 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250683 0.282344 2.00000000 :BAN00027: 27 0.262962 0.309052 2.00000000 :BAN00028: 28 0.294149 0.341058 2.00000000 :BAN00029: 29 0.313938 0.373907 2.00000000 :BAN00030: 30 0.348875 0.413855 2.00000000 :BAN00031: 31 0.353187 0.462733 2.00000000 :BAN00032: 32 0.395959 0.470877 2.00000000 :BAN00033: 33 0.402572 0.484766 1.96495761 :BAN00034: 34 0.427335 0.515354 1.75002961 :BAN00035: 35 0.441317 0.567596 0.27571175 :BAN00036: 36 0.465335 0.632037 0.00930103 :BAN00037: 37 0.528765 0.673218 0.00000000 :BAN00038: 38 0.533694 0.737228 0.00000000 :BAN00039: 39 0.675686 0.800619 0.00000000 :BAN00040: 40 0.728219 0.839364 0.00000000 :BAN00041: 41 0.789292 0.889651 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97367 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4020 6.4678 6.2208 0.0310 2.1345 4.3333 0.0000 1.2479 1.3001 1.1672 2.5056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3983 0.2526 6.1424 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.105651 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1668 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2791 1.5003 0.2531 0.0646 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.665704 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2393 0.1001 0.2648 0.2859 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.761794 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729219545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9510518365 = 26.2707555177 sum_i Sigma_oo(i)*n(i)/2= 82.5272810787 *n/2= 82.3760889718 :EORB -0.650468518334 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318446545 Ry :2S 001: 2S -59.244875706 Ry :2PP001: 2P* -50.946857974 Ry :2P 001: 2P -50.029455052 Ry :3S 001: 3S -5.914347341 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.384 0.000 0.000 266.384 :1S 002: 1S -860.156845762 Ry :2S 002: 2S -108.289552948 Ry :2PP002: 2P* -96.646059608 Ry :2P 002: 2P -93.958781581 Ry :3S 002: 3S -13.047660734 Ry :3PP002: 3P* -9.136670489 Ry :3P 002: 3P -8.767658709 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255562467 Ry :2S 003: 2S -29.453984715 Ry :2PP003: 2P* -23.783230710 Ry :2P 003: 2P -23.512161096 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.013904 0.000000 14883.069011 14889.082915 :RTO002: 2 39.352105 0.000000 34991.527829 35030.879934 :RTO003: 3 61.088960 0.000000 6037.130881 6098.219841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903194 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000208 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000307 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001617 :DIS : CHARGE DISTANCE ( 0.0001617 for atom 3 spin 1) 0.0000530 :BIG check (qbig,qrms,qtot) 0.539D-04 0.538D-04 0.530D-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 10.01620 DISTAN 0.0000271 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000388 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 0.1384 Expected 0.0813 Next 0.8593 All 0.1268 :INFO : Bounds 0.117D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 0.138 PRED 0.081 NEXT 0.859 :INFO : DMIXM and Projections 0.116D+00 0.859D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.595D-04 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.689D-03 |PRATT|= 0.214D-03 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.968981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.187 0.000 0.000 -86.187 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.187 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.187000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45077E+00 :EFG001: EFG = 2.05300 *10**21 V / m**2 V20 TOT/SRF= 1.77795 -0.02482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02650 0.00000 0.00000 -1.02650 0.00000 0.00000 0.00000 -1.02650 0.00000 0.00000 -1.02650 0.00000 0.00000 0.00000 2.05300 0.00000 0.00000 2.05300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64936 *10**21 V / m**2 V20 TOT/SRF= 2.29441 0.00758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32468 0.00000 0.00000 -1.32468 0.00000 0.00000 0.00000 -1.32468 0.00000 0.00000 -1.32468 0.00000 0.00000 0.00000 2.64936 0.00000 0.00000 2.64936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37916E+00 :EFG003: EFG = -0.80203 *10**21 V / m**2 V20 TOT/SRF= -0.69457 -0.04004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40101 0.00000 0.00000 0.40101 0.00000 0.00000 0.00000 0.40101 0.00000 0.00000 0.40101 0.00000 0.00000 0.00000 -0.80203 0.00000 0.00000 -0.80203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.211 0.000 0.000 -353.211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911008E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911008E-02 :DEN : DENSITY INTEGRALS = -6541.703427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08441 -0.08441 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74677 -0.08441 -0.66236 v5,v5c,v5x -0.74677 -0.08441 -0.66236 :VZERY:v0,v0c,v0x -1.76215 -0.99553 -0.76661 v5,v5c,v5x -1.76215 -0.99553 -0.76661 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254719 -3.4254719 -3.4193811 -3.4189805 -3.4189805 :EIG00006: -3.4179444 -2.4778324 -2.0547879 -2.0547879 -2.0546680 :EIG00011: -2.0546680 -2.0546113 -2.0537460 -2.0533306 -2.0532932 :EIG00016: -2.0524853 -2.0522256 -1.0821179 -1.0821179 -1.0809722 :EIG00021: -0.3962758 -0.2536086 0.0990415 0.2381498 0.2506824 :EIG00026: 0.2506824 0.3004338 0.3410575 0.3410575 0.4094180 :EIG00031: 0.4162299 0.4626107 0.4814550 0.4814550 0.5100433 :EIG00036: 0.6165730 0.6656536 0.6656536 0.7163401 0.7706953 :EIG00041: 0.8428372 0.8546636 0.8593459 0.8879924 0.8879924 :EIG00046: 0.9088022 1.1133450 1.1964158 1.1964158 1.2130244 :EIG00051: 1.2539065 1.2539065 1.4578866 1.4731875 1.4738302 :EIG00056: 1.4738302 1.4876931 1.5586235 1.6443805 1.6871137 :EIG00061: 1.8240047 1.8338438 1.8986051 1.8986051 1.9211029 :EIG00066: 1.9211029 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250682 0.282343 2.00000000 :BAN00027: 27 0.262963 0.309053 2.00000000 :BAN00028: 28 0.294150 0.341058 2.00000000 :BAN00029: 29 0.313938 0.373908 2.00000000 :BAN00030: 30 0.348875 0.413854 2.00000000 :BAN00031: 31 0.353187 0.462734 2.00000000 :BAN00032: 32 0.395960 0.470878 2.00000000 :BAN00033: 33 0.402573 0.484766 1.96496008 :BAN00034: 34 0.427335 0.515356 1.75003129 :BAN00035: 35 0.441317 0.567597 0.27571617 :BAN00036: 36 0.465339 0.632033 0.00929246 :BAN00037: 37 0.528766 0.673218 0.00000000 :BAN00038: 38 0.533695 0.737231 0.00000000 :BAN00039: 39 0.675687 0.800618 0.00000000 :BAN00040: 40 0.728215 0.839363 0.00000000 :BAN00041: 41 0.789290 0.889651 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97367 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2220 0.0310 2.1344 4.3333 0.0000 1.2491 1.2964 1.1692 2.5073 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2524 6.1435 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.006954 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1668 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3719 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.662202 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279476 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2855 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769288 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730290762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318431156 Ry :2S 001: 2S -59.244869227 Ry :2PP001: 2P* -50.946850407 Ry :2P 001: 2P -50.029447582 Ry :3S 001: 3S -5.914346460 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.811 0.000 0.000 266.811 :1S 002: 1S -860.156846118 Ry :2S 002: 2S -108.289554127 Ry :2PP002: 2P* -96.646060648 Ry :2P 002: 2P -93.958782638 Ry :3S 002: 3S -13.047661348 Ry :3PP002: 3P* -9.136671011 Ry :3P 002: 3P -8.767659176 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255477919 Ry :2S 003: 2S -29.453938717 Ry :2PP003: 2P* -23.783180517 Ry :2P 003: 2P -23.512111174 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011548 0.000000 14883.069342 14889.080890 :RTO002: 2 39.351595 0.000000 34991.527803 35030.879397 :RTO003: 3 61.087655 0.000000 6037.130393 6098.218047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003931 :DIS : CHARGE DISTANCE ( 0.0006958 for atom 1 spin 1) 0.0003991 :BIG check (qbig,qrms,qtot) 0.232D-03 0.338D-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 10.01621 DISTAN 0.0001312 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002914 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 6.3203 Expected 0.8593 Next 0.1084 All 7.3371 :INFO : Bounds 0.582D-01 0.200D+00 0.922D+00 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 6.320 PRED 0.859 NEXT 0.108 :INFO : DMIXM and Projections 0.582D-01 0.108D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.146D-03 ANGLE= 30.3 DEGREES :DIRB : |BROYD|= 0.596D-03 |PRATT|= 0.787D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.400 0.000 0.000 -86.400 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.400 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.400000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45078E+00 :EFG001: EFG = 2.05073 *10**21 V / m**2 V20 TOT/SRF= 1.77598 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02536 0.00000 0.00000 -1.02536 0.00000 0.00000 0.00000 -1.02536 0.00000 0.00000 -1.02536 0.00000 0.00000 0.00000 2.05073 0.00000 0.00000 2.05073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64841 *10**21 V / m**2 V20 TOT/SRF= 2.29359 0.00759 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32421 0.00000 0.00000 -1.32421 0.00000 0.00000 0.00000 -1.32421 0.00000 0.00000 -1.32421 0.00000 0.00000 0.00000 2.64841 0.00000 0.00000 2.64841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37916E+00 :EFG003: EFG = -0.80220 *10**21 V / m**2 V20 TOT/SRF= -0.69473 -0.04004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40110 0.00000 0.00000 0.40110 0.00000 0.00000 0.00000 0.40110 0.00000 0.00000 0.40110 0.00000 0.00000 0.00000 -0.80220 0.00000 0.00000 -0.80220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.086 0.000 0.000 -353.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338525E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911429E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911429E-02 :DEN : DENSITY INTEGRALS = -6541.703227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08441 -0.08441 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74677 -0.08441 -0.66236 v5,v5c,v5x -0.74677 -0.08441 -0.66236 :VZERY:v0,v0c,v0x -1.76215 -0.99553 -0.76661 v5,v5c,v5x -1.76215 -0.99553 -0.76661 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254720 -3.4254720 -3.4193670 -3.4189806 -3.4189806 :EIG00006: -3.4179302 -2.4778352 -2.0547924 -2.0547924 -2.0546725 :EIG00011: -2.0546725 -2.0546158 -2.0537504 -2.0533351 -2.0532977 :EIG00016: -2.0524898 -2.0522301 -1.0821206 -1.0821206 -1.0809741 :EIG00021: -0.3962769 -0.2536099 0.0990407 0.2381478 0.2506862 :EIG00026: 0.2506862 0.3004325 0.3410596 0.3410596 0.4094256 :EIG00031: 0.4162395 0.4626082 0.4814593 0.4814593 0.5100424 :EIG00036: 0.6165737 0.6656556 0.6656556 0.7163401 0.7706934 :EIG00041: 0.8428353 0.8546628 0.8593451 0.8879913 0.8879913 :EIG00046: 0.9088063 1.1133468 1.1964144 1.1964144 1.2130238 :EIG00051: 1.2539059 1.2539059 1.4578864 1.4731877 1.4738311 :EIG00056: 1.4738311 1.4876923 1.5586233 1.6443818 1.6871142 :EIG00061: 1.8240061 1.8338432 1.8986044 1.8986044 1.9211034 :EIG00066: 1.9211034 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250686 0.282344 2.00000000 :BAN00027: 27 0.262962 0.309053 2.00000000 :BAN00028: 28 0.294150 0.341060 2.00000000 :BAN00029: 29 0.313938 0.373909 2.00000000 :BAN00030: 30 0.348877 0.413863 2.00000000 :BAN00031: 31 0.353191 0.462732 2.00000000 :BAN00032: 32 0.395962 0.470878 2.00000000 :BAN00033: 33 0.402577 0.484770 1.96495670 :BAN00034: 34 0.427341 0.515360 1.75001298 :BAN00035: 35 0.441324 0.567599 0.27572329 :BAN00036: 36 0.465338 0.632034 0.00930704 :BAN00037: 37 0.528769 0.673220 0.00000000 :BAN00038: 38 0.533698 0.737229 0.00000000 :BAN00039: 39 0.675686 0.800618 0.00000000 :BAN00040: 40 0.728215 0.839363 0.00000000 :BAN00041: 41 0.789291 0.889650 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97367 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2219 0.0310 2.1344 4.3333 0.0000 1.2490 1.2965 1.1692 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2524 6.1435 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.011492 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3719 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.661985 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279485 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2856 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769282 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730296802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318429185 Ry :2S 001: 2S -59.244864656 Ry :2PP001: 2P* -50.946846138 Ry :2P 001: 2P -50.029443287 Ry :3S 001: 3S -5.914341664 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.720 0.000 0.000 266.720 :1S 002: 1S -860.156851804 Ry :2S 002: 2S -108.289559962 Ry :2PP002: 2P* -96.646066488 Ry :2P 002: 2P -93.958788477 Ry :3S 002: 3S -13.047665996 Ry :3PP002: 3P* -9.136675633 Ry :3P 002: 3P -8.767663767 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255488424 Ry :2S 003: 2S -29.453947367 Ry :2PP003: 2P* -23.783189400 Ry :2P 003: 2P -23.512120038 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011533 0.000000 14883.069379 14889.080912 :RTO002: 2 39.351675 0.000000 34991.527814 35030.879489 :RTO003: 3 61.087705 0.000000 6037.130437 6098.218143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902493 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003921 :DIS : CHARGE DISTANCE ( 0.0006632 for atom 1 spin 1) 0.0003792 :BIG check (qbig,qrms,qtot) 0.221D-03 0.324D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01620 DISTAN 0.0001234 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002756 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.9430 Expected 0.1084 Next 0.1147 All 0.9455 :INFO : Bounds 0.615D-01 0.200D+00 0.871D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 0.943 PRED 0.108 NEXT 0.115 :INFO : DMIXM and Projections 0.615D-01 0.115D+00 :DIRP : |BROYD|= 0.629D-04 |PRATT|= 0.148D-03 ANGLE= 131.0 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.788D-03 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903258 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799808 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.366 0.000 0.000 -86.366 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.366 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.366000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45078E+00 :EFG001: EFG = 2.05067 *10**21 V / m**2 V20 TOT/SRF= 1.77593 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02533 0.00000 0.00000 -1.02533 0.00000 0.00000 0.00000 -1.02533 0.00000 0.00000 -1.02533 0.00000 0.00000 0.00000 2.05067 0.00000 0.00000 2.05067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64965 *10**21 V / m**2 V20 TOT/SRF= 2.29467 0.00759 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32483 0.00000 0.00000 -1.32483 0.00000 0.00000 0.00000 -1.32483 0.00000 0.00000 -1.32483 0.00000 0.00000 0.00000 2.64965 0.00000 0.00000 2.64965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37916E+00 :EFG003: EFG = -0.80232 *10**21 V / m**2 V20 TOT/SRF= -0.69483 -0.04004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40116 0.00000 0.00000 0.40116 0.00000 0.00000 0.00000 0.40116 0.00000 0.00000 0.40116 0.00000 0.00000 0.00000 -0.80232 0.00000 0.00000 -0.80232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.130 0.000 0.000 -353.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158381E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338929E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338929E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911466E-02 :DEN : DENSITY INTEGRALS = -6541.703342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08441 -0.08441 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74677 -0.08441 -0.66236 v5,v5c,v5x -0.74677 -0.08441 -0.66236 :VZERY:v0,v0c,v0x -1.76215 -0.99553 -0.76661 v5,v5c,v5x -1.76215 -0.99553 -0.76661 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254725 -3.4254725 -3.4193732 -3.4189812 -3.4189812 :EIG00006: -3.4179364 -2.4778348 -2.0547894 -2.0547894 -2.0546694 :EIG00011: -2.0546694 -2.0546128 -2.0537475 -2.0533318 -2.0532944 :EIG00016: -2.0524865 -2.0522268 -1.0821201 -1.0821201 -1.0809741 :EIG00021: -0.3962761 -0.2536089 0.0990412 0.2381486 0.2506846 :EIG00026: 0.2506846 0.3004327 0.3410589 0.3410589 0.4094223 :EIG00031: 0.4162353 0.4626088 0.4814574 0.4814574 0.5100422 :EIG00036: 0.6165737 0.6656548 0.6656548 0.7163403 0.7706945 :EIG00041: 0.8428356 0.8546632 0.8593452 0.8879913 0.8879913 :EIG00046: 0.9088047 1.1133459 1.1964152 1.1964152 1.2130242 :EIG00051: 1.2539063 1.2539063 1.4578867 1.4731879 1.4738308 :EIG00056: 1.4738308 1.4876928 1.5586234 1.6443815 1.6871144 :EIG00061: 1.8240054 1.8338435 1.8986048 1.8986048 1.9211031 :EIG00066: 1.9211031 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250685 0.282344 2.00000000 :BAN00027: 27 0.262962 0.309053 2.00000000 :BAN00028: 28 0.294150 0.341059 2.00000000 :BAN00029: 29 0.313938 0.373908 2.00000000 :BAN00030: 30 0.348876 0.413859 2.00000000 :BAN00031: 31 0.353189 0.462732 2.00000000 :BAN00032: 32 0.395961 0.470878 2.00000000 :BAN00033: 33 0.402575 0.484768 1.96495783 :BAN00034: 34 0.427338 0.515359 1.75001834 :BAN00035: 35 0.441321 0.567598 0.27571924 :BAN00036: 36 0.465338 0.632034 0.00929938 :BAN00037: 37 0.528767 0.673220 0.00000000 :BAN00038: 38 0.533697 0.737230 0.00000000 :BAN00039: 39 0.675687 0.800618 0.00000000 :BAN00040: 40 0.728216 0.839363 0.00000000 :BAN00041: 41 0.789291 0.889650 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97367 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2219 0.0310 2.1344 4.3333 0.0000 1.2490 1.2965 1.1692 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2524 6.1435 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.009699 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3719 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.662089 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279482 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2855 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769292 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730280408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318430106 Ry :2S 001: 2S -59.244867078 Ry :2PP001: 2P* -50.946848380 Ry :2P 001: 2P -50.029445545 Ry :3S 001: 3S -5.914344200 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.749 0.000 0.000 266.749 :1S 002: 1S -860.156847873 Ry :2S 002: 2S -108.289555802 Ry :2PP002: 2P* -96.646062346 Ry :2P 002: 2P -93.958784333 Ry :3S 002: 3S -13.047662701 Ry :3PP002: 3P* -9.136672369 Ry :3P 002: 3P -8.767660532 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255488638 Ry :2S 003: 2S -29.453945957 Ry :2PP003: 2P* -23.783188146 Ry :2P 003: 2P -23.512118776 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011539 0.000000 14883.069281 14889.080820 :RTO002: 2 39.351627 0.000000 34991.527812 35030.879439 :RTO003: 3 61.087690 0.000000 6037.130439 6098.218129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902412 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903258 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799808 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000958 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003921 :DIS : CHARGE DISTANCE ( 0.0006812 for atom 1 spin 1) 0.0003892 :BIG check (qbig,qrms,qtot) 0.227D-03 0.332D-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 10.01620 DISTAN 0.0001260 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002832 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 1.0243 Expected 0.1147 Next 0.1115 All 1.0274 :INFO : Bounds 0.599D-01 0.200D+00 0.897D+00 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 1.024 PRED 0.115 NEXT 0.112 :INFO : DMIXM and Projections 0.599D-01 0.112D+00 :DIRP : |BROYD|= 0.143D-04 |PRATT|= 0.150D-03 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.391D-04 |PRATT|= 0.788D-03 ANGLE= 128.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.381 0.000 0.000 -86.381 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.381 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.381000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45078E+00 :EFG001: EFG = 2.05033 *10**21 V / m**2 V20 TOT/SRF= 1.77564 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02516 0.00000 0.00000 -1.02516 0.00000 0.00000 0.00000 -1.02516 0.00000 0.00000 -1.02516 0.00000 0.00000 0.00000 2.05033 0.00000 0.00000 2.05033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65000 *10**21 V / m**2 V20 TOT/SRF= 2.29497 0.00759 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32500 0.00000 0.00000 -1.32500 0.00000 0.00000 0.00000 -1.32500 0.00000 0.00000 -1.32500 0.00000 0.00000 0.00000 2.65000 0.00000 0.00000 2.65000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37916E+00 :EFG003: EFG = -0.80238 *10**21 V / m**2 V20 TOT/SRF= -0.69488 -0.04004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40119 0.00000 0.00000 0.40119 0.00000 0.00000 0.00000 0.40119 0.00000 0.00000 0.40119 0.00000 0.00000 0.00000 -0.80238 0.00000 0.00000 -0.80238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.125 0.000 0.000 -353.125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158267E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911526E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5911526E-02 :DEN : DENSITY INTEGRALS = -6541.703328 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08441 -0.08441 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74677 -0.08441 -0.66236 v5,v5c,v5x -0.74677 -0.08441 -0.66236 :VZERY:v0,v0c,v0x -1.76215 -0.99553 -0.76661 v5,v5c,v5x -1.76215 -0.99553 -0.76661 :VZERX:v0,v0c,v0x -0.73572 0.00000 -0.73572 v5,v5c,v5x -0.73572 0.00000 -0.73572 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254729 -3.4254729 -3.4193737 -3.4189815 -3.4189815 :EIG00006: -3.4179370 -2.4778352 -2.0547891 -2.0547891 -2.0546691 :EIG00011: -2.0546691 -2.0546125 -2.0537472 -2.0533313 -2.0532940 :EIG00016: -2.0524861 -2.0522264 -1.0821205 -1.0821205 -1.0809745 :EIG00021: -0.3962760 -0.2536088 0.0990413 0.2381485 0.2506845 :EIG00026: 0.2506845 0.3004325 0.3410588 0.3410588 0.4094220 :EIG00031: 0.4162349 0.4626086 0.4814572 0.4814572 0.5100420 :EIG00036: 0.6165737 0.6656547 0.6656547 0.7163404 0.7706945 :EIG00041: 0.8428354 0.8546631 0.8593451 0.8879911 0.8879911 :EIG00046: 0.9088047 1.1133458 1.1964153 1.1964153 1.2130242 :EIG00051: 1.2539063 1.2539063 1.4578867 1.4731880 1.4738308 :EIG00056: 1.4738308 1.4876929 1.5586233 1.6443816 1.6871144 :EIG00061: 1.8240053 1.8338435 1.8986049 1.8986049 1.9211031 :EIG00066: 1.9211031 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250685 0.282344 2.00000000 :BAN00027: 27 0.262962 0.309052 2.00000000 :BAN00028: 28 0.294150 0.341059 2.00000000 :BAN00029: 29 0.313938 0.373908 2.00000000 :BAN00030: 30 0.348876 0.413859 2.00000000 :BAN00031: 31 0.353189 0.462732 2.00000000 :BAN00032: 32 0.395961 0.470878 2.00000000 :BAN00033: 33 0.402574 0.484768 1.96495846 :BAN00034: 34 0.427338 0.515358 1.75002001 :BAN00035: 35 0.441320 0.567598 0.27572010 :BAN00036: 36 0.465338 0.632034 0.00929895 :BAN00037: 37 0.528767 0.673219 0.00000000 :BAN00038: 38 0.533696 0.737230 0.00000000 :BAN00039: 39 0.675687 0.800618 0.00000000 :BAN00040: 40 0.728216 0.839363 0.00000000 :BAN00041: 41 0.789291 0.889650 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97367 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2219 0.0310 2.1344 4.3333 0.0000 1.2490 1.2965 1.1692 2.5072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2524 6.1435 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.009629 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3719 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.662094 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279482 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2855 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769296 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730284599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318430283 Ry :2S 001: 2S -59.244867538 Ry :2PP001: 2P* -50.946848806 Ry :2P 001: 2P -50.029445973 Ry :3S 001: 3S -5.914344635 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.745 0.000 0.000 266.745 :1S 002: 1S -860.156847437 Ry :2S 002: 2S -108.289555276 Ry :2PP002: 2P* -96.646061831 Ry :2P 002: 2P -93.958783817 Ry :3S 002: 3S -13.047662332 Ry :3PP002: 3P* -9.136672008 Ry :3P 002: 3P -8.767660177 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255491281 Ry :2S 003: 2S -29.453947343 Ry :2PP003: 2P* -23.783189666 Ry :2P 003: 2P -23.512120288 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011538 0.000000 14883.069251 14889.080789 :RTO002: 2 39.351624 0.000000 34991.527812 35030.879436 :RTO003: 3 61.087694 0.000000 6037.130451 6098.218146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000958 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003925 :DIS : CHARGE DISTANCE ( 0.0006841 for atom 1 spin 1) 0.0003904 :BIG check (qbig,qrms,qtot) 0.228D-03 0.333D-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 10.01619 DISTAN 0.0001259 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002841 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 1.0013 Expected 0.1115 Next 0.0860 All 1.0030 :INFO : Bounds 0.597D-01 0.200D+00 0.116D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 1.001 PRED 0.112 NEXT 0.086 :INFO : DMIXM and Projections 0.597D-01 0.860D-01 :DIRP : |BROYD|= 0.369D-03 |PRATT|= 0.152D-03 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.789D-03 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799891 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.380 0.000 0.000 -86.380 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.380 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.380000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45078E+00 :EFG001: EFG = 2.04193 *10**21 V / m**2 V20 TOT/SRF= 1.76837 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02097 0.00000 0.00000 -1.02097 0.00000 0.00000 0.00000 -1.02097 0.00000 0.00000 -1.02097 0.00000 0.00000 0.00000 2.04193 0.00000 0.00000 2.04193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65421 *10**21 V / m**2 V20 TOT/SRF= 2.29861 0.00760 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32710 0.00000 0.00000 -1.32710 0.00000 0.00000 0.00000 -1.32710 0.00000 0.00000 -1.32710 0.00000 0.00000 0.00000 2.65421 0.00000 0.00000 2.65421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37915E+00 :EFG003: EFG = -0.80530 *10**21 V / m**2 V20 TOT/SRF= -0.69741 -0.04007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40265 0.00000 0.00000 0.40265 0.00000 0.00000 0.00000 0.40265 0.00000 0.00000 0.40265 0.00000 0.00000 0.00000 -0.80530 0.00000 0.00000 -0.80530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.007 0.000 0.000 -353.007 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338728E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338728E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5914937E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5914937E-02 :DEN : DENSITY INTEGRALS = -6541.705694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08443 -0.08443 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74677 -0.08443 -0.66234 v5,v5c,v5x -0.74677 -0.08443 -0.66234 :VZERY:v0,v0c,v0x -1.76213 -0.99553 -0.76660 v5,v5c,v5x -1.76213 -0.99553 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254638 -3.4254638 -3.4193442 -3.4189723 -3.4189723 :EIG00006: -3.4179074 -2.4778283 -2.0547677 -2.0547677 -2.0546477 :EIG00011: -2.0546477 -2.0545913 -2.0537260 -2.0533087 -2.0532713 :EIG00016: -2.0524634 -2.0522037 -1.0821169 -1.0821169 -1.0809669 :EIG00021: -0.3962684 -0.2535995 0.0990471 0.2381520 0.2506978 :EIG00026: 0.2506978 0.3004387 0.3410699 0.3410699 0.4094394 :EIG00031: 0.4162545 0.4626134 0.4814701 0.4814701 0.5100495 :EIG00036: 0.6165764 0.6656655 0.6656655 0.7163434 0.7707027 :EIG00041: 0.8428331 0.8546663 0.8593496 0.8879928 0.8879928 :EIG00046: 0.9088141 1.1133507 1.1964204 1.1964204 1.2130296 :EIG00051: 1.2539093 1.2539093 1.4578944 1.4731915 1.4738333 :EIG00056: 1.4738333 1.4876936 1.5586298 1.6443850 1.6871239 :EIG00061: 1.8240048 1.8338464 1.8986062 1.8986062 1.9211084 :EIG00066: 1.9211084 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250698 0.282352 2.00000000 :BAN00027: 27 0.262966 0.309059 2.00000000 :BAN00028: 28 0.294157 0.341070 2.00000000 :BAN00029: 29 0.313947 0.373918 2.00000000 :BAN00030: 30 0.348885 0.413878 2.00000000 :BAN00031: 31 0.353200 0.462737 2.00000000 :BAN00032: 32 0.395973 0.470882 2.00000000 :BAN00033: 33 0.402588 0.484782 1.96495474 :BAN00034: 34 0.427354 0.515374 1.74999081 :BAN00035: 35 0.441338 0.567608 0.27574119 :BAN00036: 36 0.465348 0.632038 0.00931326 :BAN00037: 37 0.528781 0.673230 0.00000000 :BAN00038: 38 0.533710 0.737236 0.00000000 :BAN00039: 39 0.675694 0.800621 0.00000000 :BAN00040: 40 0.728219 0.839367 0.00000000 :BAN00041: 41 0.789296 0.889653 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97368 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2219 0.0310 2.1344 4.3333 0.0000 1.2490 1.2965 1.1692 2.5071 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2525 6.1434 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.016496 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3719 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.662100 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279513 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2856 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769297 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729329807 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318429713 Ry :2S 001: 2S -59.244853725 Ry :2PP001: 2P* -50.946836490 Ry :2P 001: 2P -50.029433523 Ry :3S 001: 3S -5.914328115 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.587 0.000 0.000 266.587 :1S 002: 1S -860.156824261 Ry :2S 002: 2S -108.289532890 Ry :2PP002: 2P* -96.646039460 Ry :2P 002: 2P -93.958761445 Ry :3S 002: 3S -13.047639462 Ry :3PP002: 3P* -9.136649297 Ry :3P 002: 3P -8.767637528 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255448444 Ry :2S 003: 2S -29.453916218 Ry :2PP003: 2P* -23.783157219 Ry :2P 003: 2P -23.512087932 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011538 0.000000 14883.068660 14889.080198 :RTO002: 2 39.351299 0.000000 34991.527961 35030.879260 :RTO003: 3 61.087535 0.000000 6037.130199 6098.217735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003558 :DIS : CHARGE DISTANCE ( 0.0006139 for atom 1 spin 1) 0.0003598 :BIG check (qbig,qrms,qtot) 0.205D-03 0.301D-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 10.01618 DISTAN 0.0001118 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002553 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.8934 Expected 0.0860 Next 0.0884 All 0.8983 :INFO : Bounds 0.665D-01 0.200D+00 0.113D+01 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 4.229 RED 0.893 PRED 0.086 NEXT 0.088 :INFO : DMIXM and Projections 0.665D-01 0.884D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.153D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.400D-03 |PRATT|= 0.790D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.420 0.000 0.000 -86.420 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.420 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45078E+00 :EFG001: EFG = 2.03828 *10**21 V / m**2 V20 TOT/SRF= 1.76520 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01914 0.00000 0.00000 -1.01914 0.00000 0.00000 0.00000 -1.01914 0.00000 0.00000 -1.01914 0.00000 0.00000 0.00000 2.03828 0.00000 0.00000 2.03828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65657 *10**21 V / m**2 V20 TOT/SRF= 2.30065 0.00761 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32828 0.00000 0.00000 -1.32828 0.00000 0.00000 0.00000 -1.32828 0.00000 0.00000 -1.32828 0.00000 0.00000 0.00000 2.65657 0.00000 0.00000 2.65657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37914E+00 :EFG003: EFG = -0.80663 *10**21 V / m**2 V20 TOT/SRF= -0.69856 -0.04009 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40331 0.00000 0.00000 0.40331 0.00000 0.00000 0.00000 0.40331 0.00000 0.00000 0.40331 0.00000 0.00000 0.00000 -0.80663 0.00000 0.00000 -0.80663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.714 0.000 0.000 -352.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338606E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5916598E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5916598E-02 :DEN : DENSITY INTEGRALS = -6541.706137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08444 -0.08444 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74677 -0.08444 -0.66233 v5,v5c,v5x -0.74677 -0.08444 -0.66233 :VZERY:v0,v0c,v0x -1.76213 -0.99554 -0.76659 v5,v5c,v5x -1.76213 -0.99554 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254599 -3.4254599 -3.4193337 -3.4189685 -3.4189685 :EIG00006: -3.4178969 -2.4778305 -2.0547622 -2.0547622 -2.0546422 :EIG00011: -2.0546422 -2.0545860 -2.0537207 -2.0533024 -2.0532650 :EIG00016: -2.0524571 -2.0521974 -1.0821204 -1.0821204 -1.0809679 :EIG00021: -0.3962651 -0.2535956 0.0990486 0.2381546 0.2507037 :EIG00026: 0.2507037 0.3004428 0.3410751 0.3410751 0.4094455 :EIG00031: 0.4162622 0.4626164 0.4814756 0.4814756 0.5100534 :EIG00036: 0.6165755 0.6656683 0.6656683 0.7163449 0.7707050 :EIG00041: 0.8428281 0.8546683 0.8593488 0.8879912 0.8879912 :EIG00046: 0.9088187 1.1133515 1.1964224 1.1964224 1.2130302 :EIG00051: 1.2539104 1.2539104 1.4578974 1.4731933 1.4738338 :EIG00056: 1.4738338 1.4876941 1.5586326 1.6443865 1.6871252 :EIG00061: 1.8240053 1.8338480 1.8986065 1.8986065 1.9211102 :EIG00066: 1.9211102 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250704 0.282356 2.00000000 :BAN00027: 27 0.262968 0.309063 2.00000000 :BAN00028: 28 0.294160 0.341075 2.00000000 :BAN00029: 29 0.313951 0.373923 2.00000000 :BAN00030: 30 0.348890 0.413886 2.00000000 :BAN00031: 31 0.353206 0.462740 2.00000000 :BAN00032: 32 0.395977 0.470883 2.00000000 :BAN00033: 33 0.402594 0.484787 1.96494980 :BAN00034: 34 0.427360 0.515379 1.74998035 :BAN00035: 35 0.441345 0.567612 0.27574911 :BAN00036: 36 0.465350 0.632038 0.00932074 :BAN00037: 37 0.528786 0.673233 0.00000000 :BAN00038: 38 0.533715 0.737238 0.00000000 :BAN00039: 39 0.675696 0.800621 0.00000000 :BAN00040: 40 0.728219 0.839368 0.00000000 :BAN00041: 41 0.789296 0.889652 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130571 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2218 0.0310 2.1344 4.3333 0.0000 1.2490 1.2966 1.1692 2.5071 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2525 6.1434 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.018804 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3720 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.661892 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279531 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2856 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769336 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729036196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318437687 Ry :2S 001: 2S -59.244853832 Ry :2PP001: 2P* -50.946837582 Ry :2P 001: 2P -50.029434525 Ry :3S 001: 3S -5.914322061 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.372 0.000 0.000 266.372 :1S 002: 1S -860.156820441 Ry :2S 002: 2S -108.289528787 Ry :2PP002: 2P* -96.646035483 Ry :2P 002: 2P -93.958757452 Ry :3S 002: 3S -13.047633395 Ry :3PP002: 3P* -9.136643276 Ry :3P 002: 3P -8.767631499 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255448289 Ry :2S 003: 2S -29.453915827 Ry :2PP003: 2P* -23.783156857 Ry :2P 003: 2P -23.512087569 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011513 0.000000 14883.068465 14889.079978 :RTO002: 2 39.351212 0.000000 34991.528079 35030.879290 :RTO003: 3 61.087532 0.000000 6037.130163 6098.217695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902323 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003421 :DIS : CHARGE DISTANCE ( 0.0005819 for atom 1 spin 1) 0.0003433 :BIG check (qbig,qrms,qtot) 0.194D-03 0.286D-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 10.01618 DISTAN 0.0001053 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002449 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 0.9505 Expected 0.0884 Next 0.0790 All 0.9584 :INFO : Bounds 0.694D-01 0.200D+00 0.127D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 4.319 RED 0.951 PRED 0.088 NEXT 0.079 :INFO : DMIXM and Projections 0.694D-01 0.790D-01 :DIRP : |BROYD|= 0.327D-03 |PRATT|= 0.154D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.834D-03 |PRATT|= 0.790D-03 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288642 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.342 0.000 0.000 -86.342 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.342 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.342000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45080E+00 :EFG001: EFG = 2.03460 *10**21 V / m**2 V20 TOT/SRF= 1.76202 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01730 0.00000 0.00000 -1.01730 0.00000 0.00000 0.00000 -1.01730 0.00000 0.00000 -1.01730 0.00000 0.00000 0.00000 2.03460 0.00000 0.00000 2.03460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65867 *10**21 V / m**2 V20 TOT/SRF= 2.30247 0.00762 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32933 0.00000 0.00000 -1.32933 0.00000 0.00000 0.00000 -1.32933 0.00000 0.00000 -1.32933 0.00000 0.00000 0.00000 2.65867 0.00000 0.00000 2.65867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37913E+00 :EFG003: EFG = -0.80851 *10**21 V / m**2 V20 TOT/SRF= -0.70019 -0.04013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40426 0.00000 0.00000 0.40426 0.00000 0.00000 0.00000 0.40426 0.00000 0.00000 0.40426 0.00000 0.00000 0.00000 -0.80851 0.00000 0.00000 -0.80851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.903 0.000 0.000 -351.903 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337898E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337898E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919292E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919292E-02 :DEN : DENSITY INTEGRALS = -6541.705779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08447 -0.08447 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74679 -0.08447 -0.66232 v5,v5c,v5x -0.74679 -0.08447 -0.66232 :VZERY:v0,v0c,v0x -1.76212 -0.99554 -0.76659 v5,v5c,v5x -1.76212 -0.99554 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254560 -3.4254560 -3.4193199 -3.4189646 -3.4189646 :EIG00006: -3.4178831 -2.4778401 -2.0547614 -2.0547614 -2.0546414 :EIG00011: -2.0546414 -2.0545854 -2.0537201 -2.0533007 -2.0532633 :EIG00016: -2.0524554 -2.0521957 -1.0821320 -1.0821320 -1.0809740 :EIG00021: -0.3962600 -0.2535901 0.0990489 0.2381592 0.2507129 :EIG00026: 0.2507129 0.3004501 0.3410835 0.3410835 0.4094532 :EIG00031: 0.4162735 0.4626201 0.4814838 0.4814838 0.5100588 :EIG00036: 0.6165700 0.6656692 0.6656692 0.7163469 0.7707060 :EIG00041: 0.8428146 0.8546715 0.8593436 0.8879858 0.8879858 :EIG00046: 0.9088264 1.1133514 1.1964249 1.1964249 1.2130281 :EIG00051: 1.2539115 1.2539115 1.4579015 1.4731962 1.4738335 :EIG00056: 1.4738335 1.4876945 1.5586365 1.6443885 1.6871227 :EIG00061: 1.8240075 1.8338506 1.8986059 1.8986059 1.9211126 :EIG00066: 1.9211126 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250713 0.282362 2.00000000 :BAN00027: 27 0.262973 0.309071 2.00000000 :BAN00028: 28 0.294165 0.341083 2.00000000 :BAN00029: 29 0.313957 0.373931 2.00000000 :BAN00030: 30 0.348899 0.413897 2.00000000 :BAN00031: 31 0.353217 0.462744 2.00000000 :BAN00032: 32 0.395983 0.470883 2.00000000 :BAN00033: 33 0.402602 0.484796 1.96493720 :BAN00034: 34 0.427367 0.515384 1.74996477 :BAN00035: 35 0.441355 0.567616 0.27576288 :BAN00036: 36 0.465352 0.632034 0.00933514 :BAN00037: 37 0.528793 0.673234 0.00000000 :BAN00038: 38 0.533722 0.737239 0.00000000 :BAN00039: 39 0.675698 0.800621 0.00000000 :BAN00040: 40 0.728215 0.839366 0.00000000 :BAN00041: 41 0.789294 0.889647 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2218 0.0310 2.1344 4.3333 0.0000 1.2489 1.2966 1.1692 2.5070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2525 6.1433 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.022258 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3720 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.661358 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279567 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2856 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769440 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728822490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318469890 Ry :2S 001: 2S -59.244867768 Ry :2PP001: 2P* -50.946853959 Ry :2P 001: 2P -50.029450681 Ry :3S 001: 3S -5.914315341 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.826 0.000 0.000 265.826 :1S 002: 1S -860.156827427 Ry :2S 002: 2S -108.289535042 Ry :2PP002: 2P* -96.646042050 Ry :2P 002: 2P -93.958763978 Ry :3S 002: 3S -13.047632410 Ry :3PP002: 3P* -9.136642274 Ry :3P 002: 3P -8.767630376 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255455408 Ry :2S 003: 2S -29.453925324 Ry :2PP003: 2P* -23.783166166 Ry :2P 003: 2P -23.512096888 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011433 0.000000 14883.068522 14889.079955 :RTO002: 2 39.351159 0.000000 34991.528354 35030.879513 :RTO003: 3 61.087596 0.000000 6037.130101 6098.217697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902405 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288642 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000961 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003206 :DIS : CHARGE DISTANCE ( 0.0005286 for atom 1 spin 1) 0.0003140 :BIG check (qbig,qrms,qtot) 0.176D-03 0.261D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01618 DISTAN 0.0000934 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002260 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.9051 Expected 0.0790 Next 0.0887 All 0.9214 :INFO : Bounds 0.753D-01 0.200D+00 0.113D+01 0.753D-01 :DIRM : MEMORY 8/8 RESCALE 4.403 RED 0.905 PRED 0.079 NEXT 0.089 :INFO : DMIXM and Projections 0.753D-01 0.887D-01 :DIRP : |BROYD|= 0.411D-04 |PRATT|= 0.151D-03 ANGLE= 134.1 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.791D-03 ANGLE= 137.4 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288630 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903482 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982831 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.077 0.000 0.000 -86.077 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.077 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.077000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45080E+00 :EFG001: EFG = 2.03404 *10**21 V / m**2 V20 TOT/SRF= 1.76153 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01702 0.00000 0.00000 -1.01702 0.00000 0.00000 0.00000 -1.01702 0.00000 0.00000 -1.01702 0.00000 0.00000 0.00000 2.03404 0.00000 0.00000 2.03404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65942 *10**21 V / m**2 V20 TOT/SRF= 2.30313 0.00762 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32971 0.00000 0.00000 -1.32971 0.00000 0.00000 0.00000 -1.32971 0.00000 0.00000 -1.32971 0.00000 0.00000 0.00000 2.65942 0.00000 0.00000 2.65942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37913E+00 :EFG003: EFG = -0.80847 *10**21 V / m**2 V20 TOT/SRF= -0.70016 -0.04012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40424 0.00000 0.00000 0.40424 0.00000 0.00000 0.00000 0.40424 0.00000 0.00000 0.40424 0.00000 0.00000 0.00000 -0.80847 0.00000 0.00000 -0.80847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.998 0.000 0.000 -351.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338144E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919157E-02 :DEN : DENSITY INTEGRALS = -6541.705876 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08446 -0.08446 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74678 -0.08446 -0.66232 v5,v5c,v5x -0.74678 -0.08446 -0.66232 :VZERY:v0,v0c,v0x -1.76213 -0.99554 -0.76659 v5,v5c,v5x -1.76213 -0.99554 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254563 -3.4254563 -3.4193218 -3.4189649 -3.4189649 :EIG00006: -3.4178850 -2.4778393 -2.0547606 -2.0547606 -2.0546406 :EIG00011: -2.0546406 -2.0545847 -2.0537193 -2.0532997 -2.0532623 :EIG00016: -2.0524544 -2.0521947 -1.0821308 -1.0821308 -1.0809738 :EIG00021: -0.3962604 -0.2535905 0.0990491 0.2381588 0.2507118 :EIG00026: 0.2507118 0.3004493 0.3410826 0.3410826 0.4094522 :EIG00031: 0.4162719 0.4626199 0.4814828 0.4814828 0.5100583 :EIG00036: 0.6165712 0.6656693 0.6656693 0.7163469 0.7707062 :EIG00041: 0.8428163 0.8546713 0.8593443 0.8879863 0.8879863 :EIG00046: 0.9088256 1.1133513 1.1964248 1.1964248 1.2130285 :EIG00051: 1.2539115 1.2539115 1.4579012 1.4731960 1.4738336 :EIG00056: 1.4738336 1.4876947 1.5586361 1.6443886 1.6871236 :EIG00061: 1.8240071 1.8338504 1.8986063 1.8986063 1.9211123 :EIG00066: 1.9211123 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250712 0.282362 2.00000000 :BAN00027: 27 0.262972 0.309070 2.00000000 :BAN00028: 28 0.294164 0.341083 2.00000000 :BAN00029: 29 0.313956 0.373930 2.00000000 :BAN00030: 30 0.348898 0.413895 2.00000000 :BAN00031: 31 0.353215 0.462744 2.00000000 :BAN00032: 32 0.395982 0.470883 2.00000000 :BAN00033: 33 0.402601 0.484795 1.96493909 :BAN00034: 34 0.427366 0.515383 1.74996736 :BAN00035: 35 0.441353 0.567615 0.27576075 :BAN00036: 36 0.465352 0.632035 0.00933280 :BAN00037: 37 0.528793 0.673234 0.00000000 :BAN00038: 38 0.533722 0.737239 0.00000000 :BAN00039: 39 0.675698 0.800621 0.00000000 :BAN00040: 40 0.728216 0.839366 0.00000000 :BAN00041: 41 0.789295 0.889647 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2218 0.0310 2.1344 4.3333 0.0000 1.2489 1.2966 1.1692 2.5070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2525 6.1433 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.021708 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3720 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.661408 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279562 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2856 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728828179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318464285 Ry :2S 001: 2S -59.244865132 Ry :2PP001: 2P* -50.946850917 Ry :2P 001: 2P -50.029447676 Ry :3S 001: 3S -5.914316135 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.887 0.000 0.000 265.887 :1S 002: 1S -860.156825359 Ry :2S 002: 2S -108.289532812 Ry :2PP002: 2P* -96.646039813 Ry :2P 002: 2P -93.958761743 Ry :3S 002: 3S -13.047631446 Ry :3PP002: 3P* -9.136641334 Ry :3P 002: 3P -8.767629468 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255460588 Ry :2S 003: 2S -29.453926819 Ry :2PP003: 2P* -23.783168043 Ry :2P 003: 2P -23.512098742 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011444 0.000000 14883.068404 14889.079848 :RTO002: 2 39.351160 0.000000 34991.528322 35030.879482 :RTO003: 3 61.087594 0.000000 6037.130140 6098.217735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288630 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903482 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003241 :DIS : CHARGE DISTANCE ( 0.0005371 for atom 1 spin 1) 0.0003179 :BIG check (qbig,qrms,qtot) 0.179D-03 0.265D-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 10.01617 DISTAN 0.0000950 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002299 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 1.0173 Expected 0.0887 Next 0.1040 All 1.0176 :INFO : Bounds 0.740D-01 0.200D+00 0.961D+00 0.740D-01 :DIRM : MEMORY 8/8 RESCALE 4.492 RED 1.017 PRED 0.089 NEXT 0.104 :INFO : DMIXM and Projections 0.740D-01 0.104D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.154D-03 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.396D-03 |PRATT|= 0.791D-03 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815492 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.111 0.000 0.000 -86.111 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.111 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45080E+00 :EFG001: EFG = 2.03574 *10**21 V / m**2 V20 TOT/SRF= 1.76300 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01787 0.00000 0.00000 -1.01787 0.00000 0.00000 0.00000 -1.01787 0.00000 0.00000 -1.01787 0.00000 0.00000 0.00000 2.03574 0.00000 0.00000 2.03574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65772 *10**21 V / m**2 V20 TOT/SRF= 2.30165 0.00762 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32886 0.00000 0.00000 -1.32886 0.00000 0.00000 0.00000 -1.32886 0.00000 0.00000 -1.32886 0.00000 0.00000 0.00000 2.65772 0.00000 0.00000 2.65772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37913E+00 :EFG003: EFG = -0.80856 *10**21 V / m**2 V20 TOT/SRF= -0.70024 -0.04013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40428 0.00000 0.00000 0.40428 0.00000 0.00000 0.00000 0.40428 0.00000 0.00000 0.40428 0.00000 0.00000 0.00000 -0.80856 0.00000 0.00000 -0.80856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.815 0.000 0.000 -351.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337761E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337761E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919329E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919329E-02 :DEN : DENSITY INTEGRALS = -6541.706052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08447 -0.08447 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74679 -0.08447 -0.66232 v5,v5c,v5x -0.74679 -0.08447 -0.66232 :VZERY:v0,v0c,v0x -1.76212 -0.99554 -0.76659 v5,v5c,v5x -1.76212 -0.99554 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5000 E(BOTTOM)= -2.625 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254531 -3.4254531 -3.4193164 -3.4189617 -3.4189617 :EIG00006: -3.4178795 -2.4778376 -2.0547590 -2.0547590 -2.0546390 :EIG00011: -2.0546390 -2.0545830 -2.0537176 -2.0532984 -2.0532611 :EIG00016: -2.0524532 -2.0521935 -1.0821300 -1.0821300 -1.0809709 :EIG00021: -0.3962597 -0.2535894 0.0990487 0.2381598 0.2507144 :EIG00026: 0.2507144 0.3004518 0.3410847 0.3410847 0.4094552 :EIG00031: 0.4162759 0.4626221 0.4814857 0.4814857 0.5100612 :EIG00036: 0.6165702 0.6656705 0.6656705 0.7163474 0.7707064 :EIG00041: 0.8428159 0.8546722 0.8593453 0.8879875 0.8879875 :EIG00046: 0.9088271 1.1133523 1.1964249 1.1964249 1.2130281 :EIG00051: 1.2539116 1.2539116 1.4579024 1.4731964 1.4738335 :EIG00056: 1.4738335 1.4876943 1.5586375 1.6443883 1.6871231 :EIG00061: 1.8240080 1.8338507 1.8986059 1.8986059 1.9211135 :EIG00066: 1.9211135 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250714 0.282363 2.00000000 :BAN00027: 27 0.262973 0.309073 2.00000000 :BAN00028: 28 0.294165 0.341085 2.00000000 :BAN00029: 29 0.313958 0.373933 2.00000000 :BAN00030: 30 0.348900 0.413899 2.00000000 :BAN00031: 31 0.353218 0.462746 2.00000000 :BAN00032: 32 0.395985 0.470884 2.00000000 :BAN00033: 33 0.402604 0.484798 1.96493554 :BAN00034: 34 0.427369 0.515385 1.74996245 :BAN00035: 35 0.441357 0.567617 0.27576246 :BAN00036: 36 0.465353 0.632034 0.00933955 :BAN00037: 37 0.528796 0.673235 0.00000000 :BAN00038: 38 0.533725 0.737240 0.00000000 :BAN00039: 39 0.675698 0.800622 0.00000000 :BAN00040: 40 0.728215 0.839366 0.00000000 :BAN00041: 41 0.789295 0.889648 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2218 0.0310 2.1344 4.3333 0.0000 1.2489 1.2966 1.1692 2.5070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3374 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3983 0.2525 6.1433 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.022521 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1669 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5003 0.2532 0.0645 0.3720 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.661219 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279569 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4707 5.8187 -1.0813 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2390 0.1000 0.2647 0.2856 0.3351 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728684172 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318473142 Ry :2S 001: 2S -59.244865927 Ry :2PP001: 2P* -50.946852730 Ry :2P 001: 2P -50.029449398 Ry :3S 001: 3S -5.914311996 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.765 0.000 0.000 265.765 :1S 002: 1S -860.156823906 Ry :2S 002: 2S -108.289532358 Ry :2PP002: 2P* -96.646039256 Ry :2P 002: 2P -93.958761199 Ry :3S 002: 3S -13.047629969 Ry :3PP002: 3P* -9.136639833 Ry :3P 002: 3P -8.767627935 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255453664 Ry :2S 003: 2S -29.453923442 Ry :2PP003: 2P* -23.783164308 Ry :2P 003: 2P -23.512095028 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011442 0.000000 14883.068607 14889.080049 :RTO002: 2 39.351125 0.000000 34991.528347 35030.879473 :RTO003: 3 61.087586 0.000000 6037.130115 6098.217700 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003244 :DIS : CHARGE DISTANCE ( 0.0005116 for atom 1 spin 1) 0.0003099 :BIG check (qbig,qrms,qtot) 0.171D-03 0.255D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01621 DISTAN 0.0000937 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002214 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.9747 Expected 0.1040 Next 0.2767 All 0.9637 :INFO : Bounds 0.768D-01 0.200D+00 0.361D+00 0.768D-01 :DIRM : MEMORY 8/8 RESCALE 4.647 RED 0.975 PRED 0.104 NEXT 0.277 :INFO : DMIXM and Projections 0.768D-01 0.277D+00 :DIRP : |BROYD|= 0.209D-02 |PRATT|= 0.163D-03 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.764D-02 |PRATT|= 0.792D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903971 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982828 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.050 0.000 0.000 -86.050 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.050 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.050000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 2.01533 *10**21 V / m**2 V20 TOT/SRF= 1.74532 -0.02492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00766 0.00000 0.00000 -1.00766 0.00000 0.00000 0.00000 -1.00766 0.00000 0.00000 -1.00766 0.00000 0.00000 0.00000 2.01533 0.00000 0.00000 2.01533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64962 *10**21 V / m**2 V20 TOT/SRF= 2.29463 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32481 0.00000 0.00000 -1.32481 0.00000 0.00000 0.00000 -1.32481 0.00000 0.00000 -1.32481 0.00000 0.00000 0.00000 2.64962 0.00000 0.00000 2.64962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81586 *10**21 V / m**2 V20 TOT/SRF= -0.70655 -0.04030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40793 0.00000 0.00000 0.40793 0.00000 0.00000 0.00000 0.40793 0.00000 0.00000 0.40793 0.00000 0.00000 0.00000 -0.81586 0.00000 0.00000 -0.81586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.152 0.000 0.000 -349.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930615E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930615E-02 :DEN : DENSITY INTEGRALS = -6541.708310 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74685 -0.08459 -0.66226 v5,v5c,v5x -0.74685 -0.08459 -0.66226 :VZERY:v0,v0c,v0x -1.76208 -0.99553 -0.76655 v5,v5c,v5x -1.76208 -0.99553 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254136 -3.4254136 -3.4191370 -3.4189221 -3.4189221 :EIG00006: -3.4177000 -2.4778802 -2.0547546 -2.0547546 -2.0546346 :EIG00011: -2.0546346 -2.0545775 -2.0537121 -2.0532944 -2.0532570 :EIG00016: -2.0524492 -2.0521895 -1.0821851 -1.0821851 -1.0809980 :EIG00021: -0.3962398 -0.2535671 0.0990559 0.2381747 0.2507885 :EIG00026: 0.2507885 0.3004886 0.3411419 0.3411419 0.4095562 :EIG00031: 0.4164033 0.4626388 0.4815617 0.4815617 0.5100972 :EIG00036: 0.6165432 0.6657035 0.6657035 0.7163516 0.7707126 :EIG00041: 0.8427511 0.8546845 0.8593197 0.8879594 0.8879594 :EIG00046: 0.9088899 1.1133657 1.1964338 1.1964338 1.2130282 :EIG00051: 1.2539145 1.2539145 1.4579207 1.4732097 1.4738408 :EIG00056: 1.4738408 1.4876886 1.5586600 1.6444018 1.6871146 :EIG00061: 1.8240213 1.8338560 1.8985960 1.8985960 1.9211284 :EIG00066: 1.9211284 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250788 0.282377 2.00000000 :BAN00027: 27 0.262989 0.309113 2.00000000 :BAN00028: 28 0.294193 0.341142 2.00000000 :BAN00029: 29 0.313996 0.373993 2.00000000 :BAN00030: 30 0.348960 0.414022 2.00000000 :BAN00031: 31 0.353297 0.462762 2.00000000 :BAN00032: 32 0.396039 0.470888 2.00000000 :BAN00033: 33 0.402686 0.484877 1.96485802 :BAN00034: 34 0.427454 0.515454 1.74974981 :BAN00035: 35 0.441461 0.567662 0.27587634 :BAN00036: 36 0.465373 0.632019 0.00949734 :BAN00037: 37 0.528868 0.673268 0.00000000 :BAN00038: 38 0.533796 0.737245 0.00000000 :BAN00039: 39 0.675708 0.800629 0.00000000 :BAN00040: 40 0.728192 0.839360 0.00000000 :BAN00041: 41 0.789290 0.889625 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97376 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2212 0.0310 2.1344 4.3333 0.0000 1.2485 1.2970 1.1694 2.5063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3983 0.2525 6.1427 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.068725 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2790 1.5004 0.2532 0.0645 0.3720 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.658650 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279822 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8187 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2858 0.3352 0.0092 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = -0.769544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726509785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9419620922 = 26.2692633104 sum_i Sigma_oo(i)*n(i)/2= 82.5179555455 *n/2= 82.4539067902 :EORB -0.663243695536 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318527262 Ry :2S 001: 2S -59.244840168 Ry :2PP001: 2P* -50.946837176 Ry :2P 001: 2P -50.029432928 Ry :3S 001: 3S -5.914225134 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.885 0.000 0.000 263.885 :1S 002: 1S -860.156841724 Ry :2S 002: 2S -108.289554540 Ry :2PP002: 2P* -96.646061612 Ry :2P 002: 2P -93.958783529 Ry :3S 002: 3S -13.047626079 Ry :3PP002: 3P* -9.136635726 Ry :3P 002: 3P -8.767623289 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255386942 Ry :2S 003: 2S -29.453923362 Ry :2PP003: 2P* -23.783157383 Ry :2P 003: 2P -23.512088519 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011077 0.000000 14883.069513 14889.080590 :RTO002: 2 39.350978 0.000000 34991.529159 35030.880138 :RTO003: 3 61.080243 0.000000 6037.129283 6098.209526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903971 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001689 :DIS : CHARGE DISTANCE ( 0.0001689 for atom 3 spin 1) 0.0001294 :BIG check (qbig,qrms,qtot) 0.563D-04 0.967D-04 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01630 DISTAN 0.0000401 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000584 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.3558 Expected 0.2767 Next 0.9370 All 0.2723 :INFO : Bounds 0.154D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 0.356 PRED 0.277 NEXT 0.937 :INFO : DMIXM and Projections 0.107D+00 0.937D+00 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.942D-04 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.566D-03 |PRATT|= 0.300D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903812 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.982669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.267 0.000 0.000 -85.267 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.267 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.267000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45086E+00 :EFG001: EFG = 2.01886 *10**21 V / m**2 V20 TOT/SRF= 1.74839 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00943 0.00000 0.00000 -1.00943 0.00000 0.00000 0.00000 -1.00943 0.00000 0.00000 -1.00943 0.00000 0.00000 0.00000 2.01886 0.00000 0.00000 2.01886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64697 *10**21 V / m**2 V20 TOT/SRF= 2.29234 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32349 0.00000 0.00000 -1.32349 0.00000 0.00000 0.00000 -1.32349 0.00000 0.00000 -1.32349 0.00000 0.00000 0.00000 2.64697 0.00000 0.00000 2.64697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81436 *10**21 V / m**2 V20 TOT/SRF= -0.70526 -0.04030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 0.40718 0.00000 0.00000 0.40718 0.00000 0.00000 0.00000 -0.81436 0.00000 0.00000 -0.81436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.030 0.000 0.000 -349.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929306E-02 :DEN : DENSITY INTEGRALS = -6541.706526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74686 -0.08460 -0.66227 v5,v5c,v5x -0.74686 -0.08460 -0.66227 :VZERY:v0,v0c,v0x -1.76209 -0.99554 -0.76655 v5,v5c,v5x -1.76209 -0.99554 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254148 -3.4254148 -3.4191450 -3.4189234 -3.4189234 :EIG00006: -3.4177081 -2.4779124 -2.0547660 -2.0547660 -2.0546460 :EIG00011: -2.0546460 -2.0545887 -2.0537233 -2.0533065 -2.0532691 :EIG00016: -2.0524613 -2.0522016 -1.0822141 -1.0822141 -1.0810275 :EIG00021: -0.3962405 -0.2535693 0.0990539 0.2381779 0.2507871 :EIG00026: 0.2507871 0.3004922 0.3411413 0.3411413 0.4095512 :EIG00031: 0.4163995 0.4626405 0.4815601 0.4815601 0.5100980 :EIG00036: 0.6165302 0.6656975 0.6656975 0.7163492 0.7707091 :EIG00041: 0.8427322 0.8546854 0.8593020 0.8879436 0.8879436 :EIG00046: 0.9088904 1.1133569 1.1964330 1.1964330 1.2130241 :EIG00051: 1.2539131 1.2539131 1.4579150 1.4732100 1.4738398 :EIG00056: 1.4738398 1.4876884 1.5586574 1.6444006 1.6870963 :EIG00061: 1.8240226 1.8338527 1.8985927 1.8985927 1.9211217 :EIG00066: 1.9211217 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250787 0.282375 2.00000000 :BAN00027: 27 0.262991 0.309117 2.00000000 :BAN00028: 28 0.294192 0.341141 2.00000000 :BAN00029: 29 0.313996 0.373994 2.00000000 :BAN00030: 30 0.348962 0.414019 2.00000000 :BAN00031: 31 0.353299 0.462764 2.00000000 :BAN00032: 32 0.396038 0.470885 2.00000000 :BAN00033: 33 0.402685 0.484876 1.96485274 :BAN00034: 34 0.427450 0.515448 1.74976591 :BAN00035: 35 0.441458 0.567659 0.27588301 :BAN00036: 36 0.465370 0.632006 0.00949835 :BAN00037: 37 0.528865 0.673262 0.00000000 :BAN00038: 38 0.533793 0.737242 0.00000000 :BAN00039: 39 0.675704 0.800623 0.00000000 :BAN00040: 40 0.728179 0.839352 0.00000000 :BAN00041: 41 0.789281 0.889609 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97376 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2222 0.0310 2.1343 4.3333 0.0000 1.2495 1.2960 1.1670 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3982 0.2525 6.1438 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.899322 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691020 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.659753 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279409 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2855 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773305 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729040937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318525068 Ry :2S 001: 2S -59.244848715 Ry :2PP001: 2P* -50.946844620 Ry :2P 001: 2P -50.029440468 Ry :3S 001: 3S -5.914229490 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.870 0.000 0.000 263.870 :1S 002: 1S -860.156851097 Ry :2S 002: 2S -108.289564126 Ry :2PP002: 2P* -96.646071017 Ry :2P 002: 2P -93.958792957 Ry :3S 002: 3S -13.047638395 Ry :3PP002: 3P* -9.136647935 Ry :3P 002: 3P -8.767635493 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255473503 Ry :2S 003: 2S -29.453991064 Ry :2PP003: 2P* -23.783227215 Ry :2P 003: 2P -23.512158207 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010924 0.000000 14883.070002 14889.080926 :RTO002: 2 39.348622 0.000000 34991.528969 35030.877591 :RTO003: 3 61.079969 0.000000 6037.129608 6098.209577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299136 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899881 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903812 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003726 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004149 :DIS : CHARGE DISTANCE ( 0.0007245 for atom 1 spin 1) 0.0005218 :BIG check (qbig,qrms,qtot) 0.242D-03 0.387D-03 0.522D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01634 DISTAN 0.0001222 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002679 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 3.8931 Expected 0.9370 Next 0.2037 All 4.4593 :INFO : Bounds 0.534D-01 0.200D+00 0.491D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.508 RED 3.893 PRED 0.937 NEXT 0.204 :INFO : DMIXM and Projections 0.534D-01 0.204D+00 :DIRP : |BROYD|= 0.679D-04 |PRATT|= 0.143D-03 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.668D-03 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.160 0.000 0.000 -85.160 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.160 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.160000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45086E+00 :EFG001: EFG = 2.02112 *10**21 V / m**2 V20 TOT/SRF= 1.75034 -0.02491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01056 0.00000 0.00000 -1.01056 0.00000 0.00000 0.00000 -1.01056 0.00000 0.00000 -1.01056 0.00000 0.00000 0.00000 2.02112 0.00000 0.00000 2.02112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64644 *10**21 V / m**2 V20 TOT/SRF= 2.29188 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32322 0.00000 0.00000 -1.32322 0.00000 0.00000 0.00000 -1.32322 0.00000 0.00000 -1.32322 0.00000 0.00000 0.00000 2.64644 0.00000 0.00000 2.64644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81407 *10**21 V / m**2 V20 TOT/SRF= -0.70500 -0.04029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40703 0.00000 0.00000 0.40703 0.00000 0.00000 0.00000 0.40703 0.00000 0.00000 0.40703 0.00000 0.00000 0.00000 -0.81407 0.00000 0.00000 -0.81407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.039 0.000 0.000 -349.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928808E-02 :DEN : DENSITY INTEGRALS = -6541.706319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74686 -0.08459 -0.66227 v5,v5c,v5x -0.74686 -0.08459 -0.66227 :VZERY:v0,v0c,v0x -1.76209 -0.99553 -0.76656 v5,v5c,v5x -1.76209 -0.99553 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254191 -3.4254191 -3.4191553 -3.4189276 -3.4189276 :EIG00006: -3.4177184 -2.4778977 -2.0547689 -2.0547689 -2.0546489 :EIG00011: -2.0546489 -2.0545916 -2.0537262 -2.0533095 -2.0532722 :EIG00016: -2.0524644 -2.0522047 -1.0822000 -1.0822000 -1.0810142 :EIG00021: -0.3962429 -0.2535716 0.0990522 0.2381746 0.2507819 :EIG00026: 0.2507819 0.3004875 0.3411369 0.3411369 0.4095453 :EIG00031: 0.4163920 0.4626368 0.4815548 0.4815548 0.5100939 :EIG00036: 0.6165359 0.6656954 0.6656954 0.7163495 0.7707074 :EIG00041: 0.8427429 0.8546834 0.8593098 0.8879517 0.8879517 :EIG00046: 0.9088859 1.1133594 1.1964314 1.1964314 1.2130236 :EIG00051: 1.2539127 1.2539127 1.4579152 1.4732086 1.4738389 :EIG00056: 1.4738389 1.4876882 1.5586562 1.6443997 1.6871021 :EIG00061: 1.8240222 1.8338534 1.8985940 1.8985940 1.9211233 :EIG00066: 1.9211233 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250782 0.282373 2.00000000 :BAN00027: 27 0.262988 0.309112 2.00000000 :BAN00028: 28 0.294189 0.341137 2.00000000 :BAN00029: 29 0.313992 0.373989 2.00000000 :BAN00030: 30 0.348957 0.414011 2.00000000 :BAN00031: 31 0.353292 0.462760 2.00000000 :BAN00032: 32 0.396033 0.470884 2.00000000 :BAN00033: 33 0.402679 0.484870 1.96485852 :BAN00034: 34 0.427445 0.515444 1.74977592 :BAN00035: 35 0.441451 0.567656 0.27587431 :BAN00036: 36 0.465368 0.632011 0.00949125 :BAN00037: 37 0.528860 0.673260 0.00000000 :BAN00038: 38 0.533788 0.737240 0.00000000 :BAN00039: 39 0.675703 0.800625 0.00000000 :BAN00040: 40 0.728184 0.839354 0.00000000 :BAN00041: 41 0.789284 0.889617 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97375 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2222 0.0310 2.1343 4.3333 0.0000 1.2495 1.2960 1.1670 2.5098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3982 0.2525 6.1438 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.897251 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691014 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.659882 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279378 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2931 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2855 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773279 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729180725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318535053 Ry :2S 001: 2S -59.244855298 Ry :2PP001: 2P* -50.946851601 Ry :2P 001: 2P -50.029447415 Ry :3S 001: 3S -5.914235648 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.874 0.000 0.000 263.874 :1S 002: 1S -860.156857008 Ry :2S 002: 2S -108.289569660 Ry :2PP002: 2P* -96.646076665 Ry :2P 002: 2P -93.958798589 Ry :3S 002: 3S -13.047641465 Ry :3PP002: 3P* -9.136650984 Ry :3P 002: 3P -8.767638494 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255443030 Ry :2S 003: 2S -29.453967058 Ry :2PP003: 2P* -23.783202498 Ry :2P 003: 2P -23.512133536 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010963 0.000000 14883.070063 14889.081025 :RTO002: 2 39.348639 0.000000 34991.529044 35030.877683 :RTO003: 3 61.079816 0.000000 6037.129525 6098.209340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004441 :DIS : CHARGE DISTANCE ( 0.0007573 for atom 1 spin 1) 0.0005448 :BIG check (qbig,qrms,qtot) 0.252D-03 0.405D-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 10.01633 DISTAN 0.0001245 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002751 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 1.0228 Expected 0.2037 Next 0.1512 All 1.0264 :INFO : Bounds 0.520D-01 0.200D+00 0.661D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.504 RED 1.023 PRED 0.204 NEXT 0.151 :INFO : DMIXM and Projections 0.520D-01 0.151D+00 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.142D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.874D-03 |PRATT|= 0.668D-03 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996990 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.165 0.000 0.000 -85.165 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.165 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45088E+00 :EFG001: EFG = 2.01173 *10**21 V / m**2 V20 TOT/SRF= 1.74221 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00587 0.00000 0.00000 -1.00587 0.00000 0.00000 0.00000 -1.00587 0.00000 0.00000 -1.00587 0.00000 0.00000 0.00000 2.01173 0.00000 0.00000 2.01173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65025 *10**21 V / m**2 V20 TOT/SRF= 2.29518 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32512 0.00000 0.00000 -1.32512 0.00000 0.00000 0.00000 -1.32512 0.00000 0.00000 -1.32512 0.00000 0.00000 0.00000 2.65025 0.00000 0.00000 2.65025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37904E+00 :EFG003: EFG = -0.81446 *10**21 V / m**2 V20 TOT/SRF= -0.70535 -0.04029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40723 0.00000 0.00000 0.40723 0.00000 0.00000 0.00000 0.40723 0.00000 0.00000 0.40723 0.00000 0.00000 0.00000 -0.81446 0.00000 0.00000 -0.81446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.645 0.000 0.000 -349.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4330741E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929462E-02 :DEN : DENSITY INTEGRALS = -6541.706993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08461 -0.08461 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74688 -0.08461 -0.66227 v5,v5c,v5x -0.74688 -0.08461 -0.66227 :VZERY:v0,v0c,v0x -1.76209 -0.99554 -0.76655 v5,v5c,v5x -1.76209 -0.99554 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254127 -3.4254127 -3.4191346 -3.4189213 -3.4189213 :EIG00006: -3.4176977 -2.4779541 -2.0547552 -2.0547552 -2.0546351 :EIG00011: -2.0546351 -2.0545782 -2.0537128 -2.0532950 -2.0532576 :EIG00016: -2.0524498 -2.0521901 -1.0822521 -1.0822521 -1.0810676 :EIG00021: -0.3962354 -0.2535650 0.0990595 0.2381832 0.2507932 :EIG00026: 0.2507932 0.3004969 0.3411471 0.3411471 0.4095568 :EIG00031: 0.4164063 0.4626433 0.4815656 0.4815656 0.5100997 :EIG00036: 0.6165164 0.6657002 0.6657002 0.7163474 0.7707138 :EIG00041: 0.8427068 0.8546881 0.8592801 0.8879207 0.8879207 :EIG00046: 0.9088965 1.1133473 1.1964371 1.1964371 1.2130272 :EIG00051: 1.2539141 1.2539141 1.4579114 1.4732130 1.4738422 :EIG00056: 1.4738422 1.4876897 1.5586570 1.6444015 1.6870799 :EIG00061: 1.8240219 1.8338492 1.8985896 1.8985896 1.9211142 :EIG00066: 1.9211142 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250793 0.282377 2.00000000 :BAN00027: 27 0.262997 0.309121 2.00000000 :BAN00028: 28 0.294196 0.341147 2.00000000 :BAN00029: 29 0.314001 0.373999 2.00000000 :BAN00030: 30 0.348968 0.414025 2.00000000 :BAN00031: 31 0.353306 0.462767 2.00000000 :BAN00032: 32 0.396043 0.470886 2.00000000 :BAN00033: 33 0.402691 0.484882 1.96484868 :BAN00034: 34 0.427456 0.515454 1.74975451 :BAN00035: 35 0.441465 0.567663 0.27590174 :BAN00036: 36 0.465376 0.631993 0.00949506 :BAN00037: 37 0.528869 0.673263 0.00000000 :BAN00038: 38 0.533797 0.737244 0.00000000 :BAN00039: 39 0.675707 0.800616 0.00000000 :BAN00040: 40 0.728164 0.839344 0.00000000 :BAN00041: 41 0.789275 0.889589 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97376 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2221 0.0310 2.1343 4.3333 0.0000 1.2495 1.2960 1.1670 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3982 0.2525 6.1437 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.902192 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.660041 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279469 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2855 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773359 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728929338 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318481286 Ry :2S 001: 2S -59.244832382 Ry :2PP001: 2P* -50.946824922 Ry :2P 001: 2P -50.029421069 Ry :3S 001: 3S -5.914225237 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.286 0.000 0.000 264.286 :1S 002: 1S -860.156825674 Ry :2S 002: 2S -108.289539204 Ry :2PP002: 2P* -96.646045675 Ry :2P 002: 2P -93.958767672 Ry :3S 002: 3S -13.047626823 Ry :3PP002: 3P* -9.136636487 Ry :3P 002: 3P -8.767624315 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255575701 Ry :2S 003: 2S -29.454064935 Ry :2PP003: 2P* -23.783304102 Ry :2P 003: 2P -23.512234901 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010850 0.000000 14883.069610 14889.080460 :RTO002: 2 39.348548 0.000000 34991.528560 35030.877109 :RTO003: 3 61.080405 0.000000 6037.129956 6098.210361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2794686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003523 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003465 :DIS : CHARGE DISTANCE ( 0.0006778 for atom 1 spin 1) 0.0004813 :BIG check (qbig,qrms,qtot) 0.226D-03 0.359D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01633 DISTAN 0.0001151 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002532 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 0.9227 Expected 0.1512 Next 0.1031 All 0.9208 :INFO : Bounds 0.565D-01 0.200D+00 0.970D+00 0.565D-01 :DIRM : MEMORY 8/8 RESCALE 4.497 RED 0.923 PRED 0.151 NEXT 0.103 :INFO : DMIXM and Projections 0.565D-01 0.103D+00 :DIRP : |BROYD|= 0.397D-03 |PRATT|= 0.142D-03 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.997D-03 |PRATT|= 0.668D-03 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.359 0.000 0.000 -85.359 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.359 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 1.99492 *10**21 V / m**2 V20 TOT/SRF= 1.72765 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99746 0.00000 0.00000 -0.99746 0.00000 0.00000 0.00000 -0.99746 0.00000 0.00000 -0.99746 0.00000 0.00000 0.00000 1.99492 0.00000 0.00000 1.99492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65800 *10**21 V / m**2 V20 TOT/SRF= 2.30190 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32900 0.00000 0.00000 -1.32900 0.00000 0.00000 0.00000 -1.32900 0.00000 0.00000 -1.32900 0.00000 0.00000 0.00000 2.65800 0.00000 0.00000 2.65800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81709 *10**21 V / m**2 V20 TOT/SRF= -0.70762 -0.04031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40855 0.00000 0.00000 0.40855 0.00000 0.00000 0.00000 0.40855 0.00000 0.00000 0.40855 0.00000 0.00000 0.00000 -0.81709 0.00000 0.00000 -0.81709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.483 0.000 0.000 -350.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332298E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932288E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932288E-02 :DEN : DENSITY INTEGRALS = -6541.708717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08463 -0.08463 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74689 -0.08463 -0.66226 v5,v5c,v5x -0.74689 -0.08463 -0.66226 :VZERY:v0,v0c,v0x -1.76209 -0.99555 -0.76654 v5,v5c,v5x -1.76209 -0.99555 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254179 -3.4254179 -3.4191081 -3.4189266 -3.4189266 :EIG00006: -3.4176711 -2.4779862 -2.0547291 -2.0547291 -2.0546091 :EIG00011: -2.0546091 -2.0545527 -2.0536873 -2.0532670 -2.0532296 :EIG00016: -2.0524218 -2.0521621 -1.0822831 -1.0822831 -1.0810982 :EIG00021: -0.3962254 -0.2535547 0.0990692 0.2381846 0.2508049 :EIG00026: 0.2508049 0.3004948 0.3411576 0.3411576 0.4095709 :EIG00031: 0.4164217 0.4626363 0.4815755 0.4815755 0.5100928 :EIG00036: 0.6165070 0.6657087 0.6657087 0.7163483 0.7707226 :EIG00041: 0.8426833 0.8546891 0.8592643 0.8879011 0.8879011 :EIG00046: 0.9089075 1.1133425 1.1964442 1.1964442 1.2130345 :EIG00051: 1.2539167 1.2539167 1.4579133 1.4732189 1.4738464 :EIG00056: 1.4738464 1.4876911 1.5586586 1.6444039 1.6870732 :EIG00061: 1.8240210 1.8338482 1.8985876 1.8985876 1.9211108 :EIG00066: 1.9211108 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250805 0.282381 2.00000000 :BAN00027: 27 0.262999 0.309120 2.00000000 :BAN00028: 28 0.294202 0.341158 2.00000000 :BAN00029: 29 0.314006 0.374002 2.00000000 :BAN00030: 30 0.348974 0.414040 2.00000000 :BAN00031: 31 0.353317 0.462760 2.00000000 :BAN00032: 32 0.396049 0.470888 2.00000000 :BAN00033: 33 0.402699 0.484893 1.96484919 :BAN00034: 34 0.427467 0.515468 1.74971675 :BAN00035: 35 0.441477 0.567670 0.27594161 :BAN00036: 36 0.465386 0.631985 0.00949061 :BAN00037: 37 0.528874 0.673270 0.00000000 :BAN00038: 38 0.533802 0.737247 0.00000000 :BAN00039: 39 0.675714 0.800610 0.00000000 :BAN00040: 40 0.728153 0.839339 0.00000000 :BAN00041: 41 0.789273 0.889572 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97377 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2221 0.0310 2.1343 4.3333 0.0000 1.2494 1.2961 1.1670 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3982 0.2525 6.1437 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.912692 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690985 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.660813 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279531 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728358803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318446434 Ry :2S 001: 2S -59.244820205 Ry :2PP001: 2P* -50.946809947 Ry :2P 001: 2P -50.029406338 Ry :3S 001: 3S -5.914220509 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.768 0.000 0.000 264.768 :1S 002: 1S -860.156784795 Ry :2S 002: 2S -108.289498134 Ry :2PP002: 2P* -96.646004350 Ry :2P 002: 2P -93.958726382 Ry :3S 002: 3S -13.047598911 Ry :3PP002: 3P* -9.136608822 Ry :3P 002: 3P -8.767596978 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255640436 Ry :2S 003: 2S -29.454108222 Ry :2PP003: 2P* -23.783349549 Ry :2P 003: 2P -23.512280217 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010777 0.000000 14883.068766 14889.079543 :RTO002: 2 39.348192 0.000000 34991.528285 35030.876477 :RTO003: 3 61.080653 0.000000 6037.130121 6098.210774 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002715 :DIS : CHARGE DISTANCE ( 0.0006403 for atom 1 spin 1) 0.0004541 :BIG check (qbig,qrms,qtot) 0.213D-03 0.339D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01632 DISTAN 0.0001115 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002311 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.9407 Expected 0.1031 Next 0.1186 All 0.9150 :INFO : Bounds 0.617D-01 0.200D+00 0.843D+00 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 4.474 RED 0.941 PRED 0.103 NEXT 0.119 :INFO : DMIXM and Projections 0.617D-01 0.119D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.150D-03 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.271D-03 |PRATT|= 0.668D-03 ANGLE= 70.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903614 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.715 0.000 0.000 -85.715 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.715 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 1.99140 *10**21 V / m**2 V20 TOT/SRF= 1.72460 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99570 0.00000 0.00000 -0.99570 0.00000 0.00000 0.00000 -0.99570 0.00000 0.00000 -0.99570 0.00000 0.00000 0.00000 1.99140 0.00000 0.00000 1.99140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.66084 *10**21 V / m**2 V20 TOT/SRF= 2.30435 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33042 0.00000 0.00000 -1.33042 0.00000 0.00000 0.00000 -1.33042 0.00000 0.00000 -1.33042 0.00000 0.00000 0.00000 2.66084 0.00000 0.00000 2.66084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81823 *10**21 V / m**2 V20 TOT/SRF= -0.70861 -0.04032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40912 0.00000 0.00000 0.40912 0.00000 0.00000 0.00000 0.40912 0.00000 0.00000 0.40912 0.00000 0.00000 0.00000 -0.81823 0.00000 0.00000 -0.81823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.520 0.000 0.000 -350.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147912E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332736E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933404E-02 :DEN : DENSITY INTEGRALS = -6541.709387 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08464 -0.08464 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74689 -0.08464 -0.66225 v5,v5c,v5x -0.74689 -0.08464 -0.66225 :VZERY:v0,v0c,v0x -1.76209 -0.99555 -0.76654 v5,v5c,v5x -1.76209 -0.99555 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254167 -3.4254167 -3.4191032 -3.4189254 -3.4189254 :EIG00006: -3.4176662 -2.4779804 -2.0547228 -2.0547228 -2.0546028 :EIG00011: -2.0546028 -2.0545466 -2.0536812 -2.0532599 -2.0532225 :EIG00016: -2.0524147 -2.0521550 -1.0822785 -1.0822785 -1.0810927 :EIG00021: -0.3962233 -0.2535522 0.0990710 0.2381852 0.2508074 :EIG00026: 0.2508074 0.3004954 0.3411598 0.3411598 0.4095737 :EIG00031: 0.4164244 0.4626368 0.4815777 0.4815777 0.5100934 :EIG00036: 0.6165093 0.6657112 0.6657112 0.7163496 0.7707250 :EIG00041: 0.8426853 0.8546899 0.8592678 0.8879036 0.8879036 :EIG00046: 0.9089090 1.1133443 1.1964459 1.1964459 1.2130361 :EIG00051: 1.2539178 1.2539178 1.4579160 1.4732199 1.4738471 :EIG00056: 1.4738471 1.4876917 1.5586604 1.6444047 1.6870779 :EIG00061: 1.8240207 1.8338499 1.8985887 1.8985887 1.9211129 :EIG00066: 1.9211129 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250807 0.282383 2.00000000 :BAN00027: 27 0.263000 0.309121 2.00000000 :BAN00028: 28 0.294203 0.341160 2.00000000 :BAN00029: 29 0.314008 0.374003 2.00000000 :BAN00030: 30 0.348976 0.414043 2.00000000 :BAN00031: 31 0.353319 0.462760 2.00000000 :BAN00032: 32 0.396051 0.470890 2.00000000 :BAN00033: 33 0.402701 0.484896 1.96485014 :BAN00034: 34 0.427469 0.515471 1.74971298 :BAN00035: 35 0.441479 0.567672 0.27594607 :BAN00036: 36 0.465389 0.631988 0.00949080 :BAN00037: 37 0.528876 0.673273 0.00000000 :BAN00038: 38 0.533804 0.737249 0.00000000 :BAN00039: 39 0.675716 0.800611 0.00000000 :BAN00040: 40 0.728156 0.839341 0.00000000 :BAN00041: 41 0.789275 0.889575 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97377 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56683 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2221 0.0310 2.1343 4.3333 0.0000 1.2494 1.2961 1.1671 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3982 0.2525 6.1437 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.913978 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.660865 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279532 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773459 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728104572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318446498 Ry :2S 001: 2S -59.244817939 Ry :2PP001: 2P* -50.946807920 Ry :2P 001: 2P -50.029404289 Ry :3S 001: 3S -5.914218002 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.762 0.000 0.000 264.762 :1S 002: 1S -860.156779195 Ry :2S 002: 2S -108.289491815 Ry :2PP002: 2P* -96.645998176 Ry :2P 002: 2P -93.958720190 Ry :3S 002: 3S -13.047591999 Ry :3PP002: 3P* -9.136601973 Ry :3P 002: 3P -8.767590153 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255626007 Ry :2S 003: 2S -29.454094242 Ry :2PP003: 2P* -23.783335466 Ry :2P 003: 2P -23.512266145 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010784 0.000000 14883.068461 14889.079245 :RTO002: 2 39.348089 0.000000 34991.528377 35030.876466 :RTO003: 3 61.080561 0.000000 6037.130063 6098.210624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899460 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903614 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003650 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002710 :DIS : CHARGE DISTANCE ( 0.0006410 for atom 1 spin 1) 0.0004566 :BIG check (qbig,qrms,qtot) 0.214D-03 0.341D-03 0.457D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01631 DISTAN 0.0001131 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002282 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 1.0010 Expected 0.1186 Next 0.0976 All 0.9890 :INFO : Bounds 0.624D-01 0.200D+00 0.102D+01 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 1.001 PRED 0.119 NEXT 0.098 :INFO : DMIXM and Projections 0.624D-01 0.976D-01 :DIRP : |BROYD|= 0.334D-03 |PRATT|= 0.153D-03 ANGLE= 81.8 DEGREES :DIRB : |BROYD|= 0.611D-03 |PRATT|= 0.667D-03 ANGLE= 108.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799059 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.758 0.000 0.000 -85.758 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.758 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.758000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.99931 *10**21 V / m**2 V20 TOT/SRF= 1.73145 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99965 0.00000 0.00000 -0.99965 0.00000 0.00000 0.00000 -0.99965 0.00000 0.00000 -0.99965 0.00000 0.00000 0.00000 1.99931 0.00000 0.00000 1.99931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.65331 *10**21 V / m**2 V20 TOT/SRF= 2.29783 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32666 0.00000 0.00000 -1.32666 0.00000 0.00000 0.00000 -1.32666 0.00000 0.00000 -1.32666 0.00000 0.00000 0.00000 2.65331 0.00000 0.00000 2.65331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81565 *10**21 V / m**2 V20 TOT/SRF= -0.70638 -0.04030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40783 0.00000 0.00000 0.40783 0.00000 0.00000 0.00000 0.40783 0.00000 0.00000 0.40783 0.00000 0.00000 0.00000 -0.81565 0.00000 0.00000 -0.81565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.747 0.000 0.000 -350.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930638E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930638E-02 :DEN : DENSITY INTEGRALS = -6541.708659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08462 -0.08462 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74688 -0.08462 -0.66226 v5,v5c,v5x -0.74688 -0.08462 -0.66226 :VZERY:v0,v0c,v0x -1.76209 -0.99555 -0.76655 v5,v5c,v5x -1.76209 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254226 -3.4254226 -3.4191115 -3.4189313 -3.4189313 :EIG00006: -3.4176745 -2.4779786 -2.0547319 -2.0547319 -2.0546119 :EIG00011: -2.0546119 -2.0545551 -2.0536897 -2.0532711 -2.0532337 :EIG00016: -2.0524259 -2.0521662 -1.0822750 -1.0822750 -1.0810917 :EIG00021: -0.3962289 -0.2535583 0.0990676 0.2381796 0.2508005 :EIG00026: 0.2508005 0.3004886 0.3411532 0.3411532 0.4095688 :EIG00031: 0.4164185 0.4626305 0.4815716 0.4815716 0.5100875 :EIG00036: 0.6165098 0.6657080 0.6657080 0.7163470 0.7707202 :EIG00041: 0.8426913 0.8546859 0.8592680 0.8879053 0.8879053 :EIG00046: 0.9089042 1.1133442 1.1964416 1.1964416 1.2130346 :EIG00051: 1.2539156 1.2539156 1.4579110 1.4732173 1.4738462 :EIG00056: 1.4738462 1.4876896 1.5586563 1.6444026 1.6870744 :EIG00061: 1.8240208 1.8338461 1.8985872 1.8985872 1.9211103 :EIG00066: 1.9211103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250800 0.282379 2.00000000 :BAN00027: 27 0.262995 0.309114 2.00000000 :BAN00028: 28 0.294198 0.341153 2.00000000 :BAN00029: 29 0.314002 0.373996 2.00000000 :BAN00030: 30 0.348969 0.414037 2.00000000 :BAN00031: 31 0.353312 0.462754 2.00000000 :BAN00032: 32 0.396045 0.470887 2.00000000 :BAN00033: 33 0.402694 0.484889 1.96485526 :BAN00034: 34 0.427463 0.515466 1.74971768 :BAN00035: 35 0.441472 0.567667 0.27593867 :BAN00036: 36 0.465384 0.631988 0.00948839 :BAN00037: 37 0.528870 0.673270 0.00000000 :BAN00038: 38 0.533797 0.737245 0.00000000 :BAN00039: 39 0.675712 0.800611 0.00000000 :BAN00040: 40 0.728155 0.839339 0.00000000 :BAN00041: 41 0.789273 0.889576 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97377 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2222 0.0310 2.1343 4.3333 0.0000 1.2494 1.2961 1.1671 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3982 0.2525 6.1437 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.912891 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690983 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.661085 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773351 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728525527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318442989 Ry :2S 001: 2S -59.244819127 Ry :2PP001: 2P* -50.946808538 Ry :2P 001: 2P -50.029404961 Ry :3S 001: 3S -5.914224536 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.955 0.000 0.000 264.955 :1S 002: 1S -860.156784436 Ry :2S 002: 2S -108.289499465 Ry :2PP002: 2P* -96.646005377 Ry :2P 002: 2P -93.958727448 Ry :3S 002: 3S -13.047602286 Ry :3PP002: 3P* -9.136612145 Ry :3P 002: 3P -8.767600303 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255618149 Ry :2S 003: 2S -29.454095437 Ry :2PP003: 2P* -23.783335748 Ry :2P 003: 2P -23.512266478 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010816 0.000000 14883.069132 14889.079948 :RTO002: 2 39.348231 0.000000 34991.528132 35030.876362 :RTO003: 3 61.080595 0.000000 6037.130062 6098.210658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799059 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002883 :DIS : CHARGE DISTANCE ( 0.0006665 for atom 1 spin 1) 0.0004724 :BIG check (qbig,qrms,qtot) 0.222D-03 0.353D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01634 DISTAN 0.0001119 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002359 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 1.0119 Expected 0.0976 Next 0.0944 All 1.0316 :INFO : Bounds 0.605D-01 0.200D+00 0.106D+01 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 4.408 RED 1.012 PRED 0.098 NEXT 0.094 :INFO : DMIXM and Projections 0.605D-01 0.944D-01 :DIRP : |BROYD|= 0.462D-04 |PRATT|= 0.145D-03 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.634D-04 |PRATT|= 0.667D-03 ANGLE= 80.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814539 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.792 0.000 0.000 -85.792 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.792 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.99853 *10**21 V / m**2 V20 TOT/SRF= 1.73078 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99927 0.00000 0.00000 -0.99927 0.00000 0.00000 0.00000 -0.99927 0.00000 0.00000 -0.99927 0.00000 0.00000 0.00000 1.99853 0.00000 0.00000 1.99853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.65407 *10**21 V / m**2 V20 TOT/SRF= 2.29849 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32704 0.00000 0.00000 -1.32704 0.00000 0.00000 0.00000 -1.32704 0.00000 0.00000 -1.32704 0.00000 0.00000 0.00000 2.65407 0.00000 0.00000 2.65407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81593 *10**21 V / m**2 V20 TOT/SRF= -0.70662 -0.04030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40797 0.00000 0.00000 0.40797 0.00000 0.00000 0.00000 0.40797 0.00000 0.00000 0.40797 0.00000 0.00000 0.00000 -0.81593 0.00000 0.00000 -0.81593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.669 0.000 0.000 -350.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930991E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930991E-02 :DEN : DENSITY INTEGRALS = -6541.708578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08462 -0.08462 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74688 -0.08462 -0.66226 v5,v5c,v5x -0.74688 -0.08462 -0.66226 :VZERY:v0,v0c,v0x -1.76209 -0.99555 -0.76655 v5,v5c,v5x -1.76209 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254226 -3.4254226 -3.4191113 -3.4189312 -3.4189312 :EIG00006: -3.4176743 -2.4779796 -2.0547320 -2.0547320 -2.0546120 :EIG00011: -2.0546120 -2.0545553 -2.0536898 -2.0532710 -2.0532336 :EIG00016: -2.0524258 -2.0521661 -1.0822762 -1.0822762 -1.0810925 :EIG00021: -0.3962283 -0.2535577 0.0990677 0.2381801 0.2508011 :EIG00026: 0.2508011 0.3004891 0.3411538 0.3411538 0.4095689 :EIG00031: 0.4164189 0.4626308 0.4815720 0.4815720 0.5100877 :EIG00036: 0.6165094 0.6657078 0.6657078 0.7163473 0.7707203 :EIG00041: 0.8426899 0.8546862 0.8592675 0.8879047 0.8879047 :EIG00046: 0.9089048 1.1133440 1.1964419 1.1964419 1.2130344 :EIG00051: 1.2539157 1.2539157 1.4579115 1.4732176 1.4738461 :EIG00056: 1.4738461 1.4876898 1.5586566 1.6444028 1.6870744 :EIG00061: 1.8240209 1.8338465 1.8985872 1.8985872 1.9211104 :EIG00066: 1.9211104 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250801 0.282379 2.00000000 :BAN00027: 27 0.262995 0.309115 2.00000000 :BAN00028: 28 0.294199 0.341154 2.00000000 :BAN00029: 29 0.314002 0.373997 2.00000000 :BAN00030: 30 0.348970 0.414037 2.00000000 :BAN00031: 31 0.353313 0.462754 2.00000000 :BAN00032: 32 0.396046 0.470887 2.00000000 :BAN00033: 33 0.402695 0.484890 1.96485436 :BAN00034: 34 0.427463 0.515466 1.74971739 :BAN00035: 35 0.441472 0.567667 0.27593957 :BAN00036: 36 0.465384 0.631987 0.00948868 :BAN00037: 37 0.528870 0.673270 0.00000000 :BAN00038: 38 0.533798 0.737245 0.00000000 :BAN00039: 39 0.675712 0.800611 0.00000000 :BAN00040: 40 0.728155 0.839339 0.00000000 :BAN00041: 41 0.789273 0.889575 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97377 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2222 0.0310 2.1343 4.3333 0.0000 1.2494 1.2961 1.1671 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3982 0.2525 6.1437 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.912989 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690983 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.661039 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279513 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773368 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000001 :SUM : SUM OF EIGENVALUES = -86.728519831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318446320 Ry :2S 001: 2S -59.244821145 Ry :2PP001: 2P* -50.946810737 Ry :2P 001: 2P -50.029407144 Ry :3S 001: 3S -5.914224516 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.902 0.000 0.000 264.902 :1S 002: 1S -860.156785654 Ry :2S 002: 2S -108.289500358 Ry :2PP002: 2P* -96.646006340 Ry :2P 002: 2P -93.958728402 Ry :3S 002: 3S -13.047602318 Ry :3PP002: 3P* -9.136612180 Ry :3P 002: 3P -8.767600327 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255620496 Ry :2S 003: 2S -29.454096923 Ry :2PP003: 2P* -23.783337332 Ry :2P 003: 2P -23.512268055 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010808 0.000000 14883.069089 14889.079896 :RTO002: 2 39.348228 0.000000 34991.528172 35030.876400 :RTO003: 3 61.080601 0.000000 6037.130063 6098.210664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814539 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003686 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002865 :DIS : CHARGE DISTANCE ( 0.0006633 for atom 1 spin 1) 0.0004700 :BIG check (qbig,qrms,qtot) 0.221D-03 0.351D-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 10.01633 DISTAN 0.0001119 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002355 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 0.9992 Expected 0.0944 Next 0.0912 All 0.9982 :INFO : Bounds 0.606D-01 0.200D+00 0.110D+01 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 4.377 RED 0.999 PRED 0.094 NEXT 0.091 :INFO : DMIXM and Projections 0.606D-01 0.912D-01 :DIRP : |BROYD|= 0.490D-04 |PRATT|= 0.145D-03 ANGLE= 75.1 DEGREES :DIRB : |BROYD|= 0.996D-04 |PRATT|= 0.667D-03 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.767 0.000 0.000 -85.767 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.767 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.767000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.99782 *10**21 V / m**2 V20 TOT/SRF= 1.73017 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99891 0.00000 0.00000 -0.99891 0.00000 0.00000 0.00000 -0.99891 0.00000 0.00000 -0.99891 0.00000 0.00000 0.00000 1.99782 0.00000 0.00000 1.99782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.65419 *10**21 V / m**2 V20 TOT/SRF= 2.29860 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32710 0.00000 0.00000 -1.32710 0.00000 0.00000 0.00000 -1.32710 0.00000 0.00000 -1.32710 0.00000 0.00000 0.00000 2.65419 0.00000 0.00000 2.65419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81574 *10**21 V / m**2 V20 TOT/SRF= -0.70645 -0.04030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40787 0.00000 0.00000 0.40787 0.00000 0.00000 0.00000 0.40787 0.00000 0.00000 0.40787 0.00000 0.00000 0.00000 -0.81574 0.00000 0.00000 -0.81574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.748 0.000 0.000 -350.748 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331848E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5930633E-02 :DEN : DENSITY INTEGRALS = -6541.708357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08462 -0.08462 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74688 -0.08462 -0.66226 v5,v5c,v5x -0.74688 -0.08462 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254254 -3.4254254 -3.4191124 -3.4189341 -3.4189341 :EIG00006: -3.4176754 -2.4779801 -2.0547339 -2.0547339 -2.0546138 :EIG00011: -2.0546138 -2.0545571 -2.0536917 -2.0532727 -2.0532353 :EIG00016: -2.0524276 -2.0521679 -1.0822764 -1.0822764 -1.0810933 :EIG00021: -0.3962287 -0.2535583 0.0990675 0.2381790 0.2508002 :EIG00026: 0.2508002 0.3004871 0.3411532 0.3411532 0.4095680 :EIG00031: 0.4164178 0.4626281 0.4815711 0.4815711 0.5100849 :EIG00036: 0.6165091 0.6657070 0.6657070 0.7163471 0.7707194 :EIG00041: 0.8426902 0.8546855 0.8592669 0.8879046 0.8879046 :EIG00046: 0.9089046 1.1133441 1.1964418 1.1964418 1.2130340 :EIG00051: 1.2539156 1.2539156 1.4579109 1.4732177 1.4738461 :EIG00056: 1.4738461 1.4876897 1.5586560 1.6444026 1.6870735 :EIG00061: 1.8240213 1.8338465 1.8985872 1.8985872 1.9211103 :EIG00066: 1.9211103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250800 0.282379 2.00000000 :BAN00027: 27 0.262994 0.309113 2.00000000 :BAN00028: 28 0.294198 0.341153 2.00000000 :BAN00029: 29 0.314001 0.373995 2.00000000 :BAN00030: 30 0.348968 0.414036 2.00000000 :BAN00031: 31 0.353312 0.462752 2.00000000 :BAN00032: 32 0.396044 0.470886 2.00000000 :BAN00033: 33 0.402693 0.484889 1.96485506 :BAN00034: 34 0.427462 0.515465 1.74971685 :BAN00035: 35 0.441471 0.567666 0.27594097 :BAN00036: 36 0.465383 0.631987 0.00948712 :BAN00037: 37 0.528869 0.673269 0.00000000 :BAN00038: 38 0.533796 0.737244 0.00000000 :BAN00039: 39 0.675711 0.800610 0.00000000 :BAN00040: 40 0.728154 0.839339 0.00000000 :BAN00041: 41 0.789273 0.889575 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97376 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2222 0.0310 2.1343 4.3333 0.0000 1.2494 1.2961 1.1671 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3982 0.2525 6.1437 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.913520 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.661084 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773365 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728615595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318444143 Ry :2S 001: 2S -59.244822683 Ry :2PP001: 2P* -50.946811834 Ry :2P 001: 2P -50.029408280 Ry :3S 001: 3S -5.914226947 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.959 0.000 0.000 264.959 :1S 002: 1S -860.156788932 Ry :2S 002: 2S -108.289502654 Ry :2PP002: 2P* -96.646008764 Ry :2P 002: 2P -93.958730810 Ry :3S 002: 3S -13.047604242 Ry :3PP002: 3P* -9.136614098 Ry :3P 002: 3P -8.767602240 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255625470 Ry :2S 003: 2S -29.454098873 Ry :2PP003: 2P* -23.783339569 Ry :2P 003: 2P -23.512270275 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010801 0.000000 14883.069146 14889.079947 :RTO002: 2 39.348251 0.000000 34991.528197 35030.876448 :RTO003: 3 61.080604 0.000000 6037.130107 6098.210711 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899494 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002860 :DIS : CHARGE DISTANCE ( 0.0006661 for atom 1 spin 1) 0.0004705 :BIG check (qbig,qrms,qtot) 0.222D-03 0.352D-03 0.471D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01634 DISTAN 0.0001112 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002351 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.9961 Expected 0.0912 Next 0.0741 All 0.9983 :INFO : Bounds 0.607D-01 0.200D+00 0.135D+01 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 4.352 RED 0.996 PRED 0.091 NEXT 0.074 :INFO : DMIXM and Projections 0.607D-01 0.741D-01 :DIRP : |BROYD|= 0.287D-03 |PRATT|= 0.143D-03 ANGLE= 79.6 DEGREES :DIRB : |BROYD|= 0.524D-03 |PRATT|= 0.667D-03 ANGLE= 72.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289598 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798935 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996971 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.789 0.000 0.000 -85.789 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.789 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.789000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 1.99422 *10**21 V / m**2 V20 TOT/SRF= 1.72704 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99711 0.00000 0.00000 -0.99711 0.00000 0.00000 0.00000 -0.99711 0.00000 0.00000 -0.99711 0.00000 0.00000 0.00000 1.99422 0.00000 0.00000 1.99422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.65561 *10**21 V / m**2 V20 TOT/SRF= 2.29982 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32780 0.00000 0.00000 -1.32780 0.00000 0.00000 0.00000 -1.32780 0.00000 0.00000 -1.32780 0.00000 0.00000 0.00000 2.65561 0.00000 0.00000 2.65561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81474 *10**21 V / m**2 V20 TOT/SRF= -0.70559 -0.04028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40737 0.00000 0.00000 0.40737 0.00000 0.00000 0.00000 0.40737 0.00000 0.00000 0.40737 0.00000 0.00000 0.00000 -0.81474 0.00000 0.00000 -0.81474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.770 0.000 0.000 -350.770 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928422E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928422E-02 :DEN : DENSITY INTEGRALS = -6541.707301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08462 -0.08462 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74689 -0.08462 -0.66227 v5,v5c,v5x -0.74689 -0.08462 -0.66227 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254276 -3.4254276 -3.4191067 -3.4189363 -3.4189363 :EIG00006: -3.4176697 -2.4779767 -2.0547510 -2.0547510 -2.0546309 :EIG00011: -2.0546309 -2.0545747 -2.0537093 -2.0532888 -2.0532514 :EIG00016: -2.0524436 -2.0521839 -1.0822725 -1.0822725 -1.0810914 :EIG00021: -0.3962306 -0.2535616 0.0990655 0.2381794 0.2508016 :EIG00026: 0.2508016 0.3004877 0.3411541 0.3411541 0.4095695 :EIG00031: 0.4164213 0.4626263 0.4815736 0.4815736 0.5100829 :EIG00036: 0.6165059 0.6657046 0.6657046 0.7163473 0.7707140 :EIG00041: 0.8426936 0.8546860 0.8592662 0.8879081 0.8879081 :EIG00046: 0.9089079 1.1133475 1.1964418 1.1964418 1.2130299 :EIG00051: 1.2539161 1.2539161 1.4579101 1.4732184 1.4738466 :EIG00056: 1.4738466 1.4876906 1.5586570 1.6444022 1.6870684 :EIG00061: 1.8240258 1.8338498 1.8985881 1.8985881 1.9211132 :EIG00066: 1.9211132 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250802 0.282376 2.00000000 :BAN00027: 27 0.262995 0.309114 2.00000000 :BAN00028: 28 0.294197 0.341154 2.00000000 :BAN00029: 29 0.314001 0.373996 2.00000000 :BAN00030: 30 0.348971 0.414039 2.00000000 :BAN00031: 31 0.353316 0.462750 2.00000000 :BAN00032: 32 0.396044 0.470884 2.00000000 :BAN00033: 33 0.402695 0.484891 1.96484680 :BAN00034: 34 0.427463 0.515464 1.74971172 :BAN00035: 35 0.441473 0.567665 0.27594401 :BAN00036: 36 0.465380 0.631984 0.00949874 :BAN00037: 37 0.528869 0.673267 0.00000000 :BAN00038: 38 0.533796 0.737240 0.00000000 :BAN00039: 39 0.675707 0.800613 0.00000000 :BAN00040: 40 0.728152 0.839337 0.00000000 :BAN00041: 41 0.789271 0.889577 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97376 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56682 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2221 0.0310 2.1343 4.3333 0.0000 1.2494 1.2961 1.1671 2.5095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3982 0.2525 6.1437 0.3931 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.916001 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691008 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4923 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5000 0.2531 0.0646 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.660449 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279508 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2932 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2646 0.2856 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773342 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728912752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318422970 Ry :2S 001: 2S -59.244816826 Ry :2PP001: 2P* -50.946804110 Ry :2P 001: 2P -50.029400720 Ry :3S 001: 3S -5.914227012 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.022 0.000 0.000 265.022 :1S 002: 1S -860.156824842 Ry :2S 002: 2S -108.289529888 Ry :2PP002: 2P* -96.646037327 Ry :2P 002: 2P -93.958759199 Ry :3S 002: 3S -13.047621982 Ry :3PP002: 3P* -9.136631761 Ry :3P 002: 3P -8.767619753 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255648638 Ry :2S 003: 2S -29.454101135 Ry :2PP003: 2P* -23.783343796 Ry :2P 003: 2P -23.512274382 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010746 0.000000 14883.069518 14889.080263 :RTO002: 2 39.348518 0.000000 34991.528657 35030.877175 :RTO003: 3 61.080573 0.000000 6037.130406 6098.210978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0769200 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289598 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798935 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002773 :DIS : CHARGE DISTANCE ( 0.0006402 for atom 1 spin 1) 0.0004445 :BIG check (qbig,qrms,qtot) 0.213D-03 0.334D-03 0.444D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01635 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002280 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.9626 Expected 0.0741 Next 0.6238 All 0.9689 :INFO : Bounds 0.626D-01 0.200D+00 0.160D+00 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 4.464 RED 0.963 PRED 0.074 NEXT 0.624 :INFO : DMIXM and Projections 0.626D-01 0.624D+00 :DIRP : |BROYD|= 0.203D-02 |PRATT|= 0.145D-03 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.554D-02 |PRATT|= 0.668D-03 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797369 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.748 0.000 0.000 -85.748 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.748 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.748000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.90407 *10**21 V / m**2 V20 TOT/SRF= 1.64897 -0.02464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95203 0.00000 0.00000 -0.95203 0.00000 0.00000 0.00000 -0.95203 0.00000 0.00000 -0.95203 0.00000 0.00000 0.00000 1.90407 0.00000 0.00000 1.90407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.70605 *10**21 V / m**2 V20 TOT/SRF= 2.34351 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35303 0.00000 0.00000 -1.35303 0.00000 0.00000 0.00000 -1.35303 0.00000 0.00000 -1.35303 0.00000 0.00000 0.00000 2.70605 0.00000 0.00000 2.70605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37889E+00 :EFG003: EFG = -0.82718 *10**21 V / m**2 V20 TOT/SRF= -0.71636 -0.04041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41359 0.00000 0.00000 0.41359 0.00000 0.00000 0.00000 0.41359 0.00000 0.00000 0.41359 0.00000 0.00000 0.00000 -0.82718 0.00000 0.00000 -0.82718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.151 0.000 0.000 -351.151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938118E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938118E-02 :DEN : DENSITY INTEGRALS = -6541.709419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08478 -0.08478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99560 -0.99560 :VZERO:v0,v0c,v0x -0.74699 -0.08478 -0.66221 v5,v5c,v5x -0.74699 -0.08478 -0.66221 :VZERY:v0,v0c,v0x -1.76211 -0.99560 -0.76651 v5,v5c,v5x -1.76211 -0.99560 -0.76651 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253975 -3.4253975 -3.4189260 -3.4189066 -3.4189066 :EIG00006: -3.4174889 -2.4781081 -2.0547365 -2.0547365 -2.0546164 :EIG00011: -2.0546164 -2.0545659 -2.0537003 -2.0532571 -2.0532197 :EIG00016: -2.0524120 -2.0521523 -1.0824041 -1.0824041 -1.0812136 :EIG00021: -0.3961896 -0.2535241 0.0990940 0.2382219 0.2508896 :EIG00026: 0.2508896 0.3005376 0.3412297 0.3412297 0.4096626 :EIG00031: 0.4165415 0.4626508 0.4816619 0.4816619 0.5101068 :EIG00036: 0.6164416 0.6657355 0.6657355 0.7163575 0.7707315 :EIG00041: 0.8425810 0.8547170 0.8591907 0.8878369 0.8878369 :EIG00046: 0.9089893 1.1133419 1.1964768 1.1964768 1.2130316 :EIG00051: 1.2539319 1.2539319 1.4579281 1.4732486 1.4738646 :EIG00056: 1.4738646 1.4877048 1.5586856 1.6444181 1.6870167 :EIG00061: 1.8240479 1.8338736 1.8985850 1.8985850 1.9211227 :EIG00066: 1.9211227 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250890 0.282394 2.00000000 :BAN00027: 27 0.263038 0.309167 2.00000000 :BAN00028: 28 0.294237 0.341230 2.00000000 :BAN00029: 29 0.314053 0.374064 2.00000000 :BAN00030: 30 0.349051 0.414156 2.00000000 :BAN00031: 31 0.353422 0.462774 2.00000000 :BAN00032: 32 0.396108 0.470891 2.00000000 :BAN00033: 33 0.402785 0.484983 1.96475402 :BAN00034: 34 0.427551 0.515531 1.74952350 :BAN00035: 35 0.441582 0.567711 0.27610842 :BAN00036: 36 0.465416 0.631934 0.00961407 :BAN00037: 37 0.528935 0.673296 0.00000000 :BAN00038: 38 0.533862 0.737252 0.00000000 :BAN00039: 39 0.675725 0.800608 0.00000000 :BAN00040: 40 0.728095 0.839312 0.00000000 :BAN00041: 41 0.789251 0.889512 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2216 0.0310 2.1343 4.3333 0.0000 1.2490 1.2965 1.1673 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3982 0.2526 6.1432 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.966608 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0537 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5001 0.2532 0.0646 0.3720 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.657141 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2646 0.2858 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.773984 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726801051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9594693119 = 26.271397739 sum_i Sigma_oo(i)*n(i)/2= 82.5313561123 *n/2= 82.5552077823 :EORB -0.675561153976 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318241396 Ry :2S 001: 2S -59.244728741 Ry :2PP001: 2P* -50.946704722 Ry :2P 001: 2P -50.029302309 Ry :3S 001: 3S -5.914150895 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.202 0.000 0.000 265.202 :1S 002: 1S -860.156861625 Ry :2S 002: 2S -108.289524236 Ry :2PP002: 2P* -96.646037728 Ry :2P 002: 2P -93.958758816 Ry :3S 002: 3S -13.047601690 Ry :3PP002: 3P* -9.136612074 Ry :3P 002: 3P -8.767600310 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256046944 Ry :2S 003: 2S -29.454313558 Ry :2PP003: 2P* -23.783574748 Ry :2P 003: 2P -23.512504203 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010019 0.000000 14883.066719 14889.076738 :RTO002: 2 39.348547 0.000000 34991.530627 35030.879173 :RTO003: 3 61.081619 0.000000 6037.132283 6098.213901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900792 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797369 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001215 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002566 :DIS : CHARGE DISTANCE ( 0.0002566 for atom 3 spin 1) 0.0001825 :BIG check (qbig,qrms,qtot) 0.855D-04 0.134D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01628 DISTAN 0.0001150 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001200 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.8508 Expected 0.6238 Next 0.9664 All 0.5612 :INFO : Bounds 0.112D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.222 RED 0.851 PRED 0.624 NEXT 0.966 :INFO : DMIXM and Projections 0.103D+00 0.966D+00 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.245D-03 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.799D-03 |PRATT|= 0.617D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901997 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.949 0.000 0.000 -85.949 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.949 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.90482 *10**21 V / m**2 V20 TOT/SRF= 1.64962 -0.02472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95241 0.00000 0.00000 -0.95241 0.00000 0.00000 0.00000 -0.95241 0.00000 0.00000 -0.95241 0.00000 0.00000 0.00000 1.90482 0.00000 0.00000 1.90482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.69888 *10**21 V / m**2 V20 TOT/SRF= 2.33730 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34944 0.00000 0.00000 -1.34944 0.00000 0.00000 0.00000 -1.34944 0.00000 0.00000 -1.34944 0.00000 0.00000 0.00000 2.69888 0.00000 0.00000 2.69888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37890E+00 :EFG003: EFG = -0.82666 *10**21 V / m**2 V20 TOT/SRF= -0.71591 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41333 0.00000 0.00000 0.41333 0.00000 0.00000 0.00000 0.41333 0.00000 0.00000 0.41333 0.00000 0.00000 0.00000 -0.82666 0.00000 0.00000 -0.82666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.458 0.000 0.000 -350.458 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937910E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937910E-02 :DEN : DENSITY INTEGRALS = -6541.706711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74699 -0.08477 -0.66222 v5,v5c,v5x -0.74699 -0.08477 -0.66222 :VZERY:v0,v0c,v0x -1.76210 -0.99558 -0.76652 v5,v5c,v5x -1.76210 -0.99558 -0.76652 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254171 -3.4254171 -3.4189263 -3.4189263 -3.4189080 :EIG00006: -3.4174709 -2.4780915 -2.0547684 -2.0547684 -2.0546484 :EIG00011: -2.0546484 -2.0545972 -2.0537316 -2.0532905 -2.0532531 :EIG00016: -2.0524456 -2.0521859 -1.0823898 -1.0823898 -1.0811947 :EIG00021: -0.3962001 -0.2535356 0.0990835 0.2382063 0.2508881 :EIG00026: 0.2508881 0.3005168 0.3412249 0.3412249 0.4096699 :EIG00031: 0.4165526 0.4626284 0.4816615 0.4816615 0.5100837 :EIG00036: 0.6164469 0.6657305 0.6657305 0.7163564 0.7707163 :EIG00041: 0.8425888 0.8547091 0.8591988 0.8878459 0.8878459 :EIG00046: 0.9089911 1.1133505 1.1964656 1.1964656 1.2130230 :EIG00051: 1.2539260 1.2539260 1.4579264 1.4732448 1.4738623 :EIG00056: 1.4738623 1.4876998 1.5586785 1.6444162 1.6870227 :EIG00061: 1.8240544 1.8338748 1.8985808 1.8985808 1.9211265 :EIG00066: 1.9211265 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250888 0.282383 2.00000000 :BAN00027: 27 0.263025 0.309148 2.00000000 :BAN00028: 28 0.294228 0.341225 2.00000000 :BAN00029: 29 0.314043 0.374051 2.00000000 :BAN00030: 30 0.349043 0.414166 2.00000000 :BAN00031: 31 0.353422 0.462752 2.00000000 :BAN00032: 32 0.396099 0.470885 2.00000000 :BAN00033: 33 0.402781 0.484982 1.96475338 :BAN00034: 34 0.427551 0.515530 1.74948379 :BAN00035: 35 0.441584 0.567706 0.27611639 :BAN00036: 36 0.465402 0.631939 0.00964644 :BAN00037: 37 0.528927 0.673292 0.00000000 :BAN00038: 38 0.533854 0.737238 0.00000000 :BAN00039: 39 0.675714 0.800612 0.00000000 :BAN00040: 40 0.728099 0.839311 0.00000000 :BAN00041: 41 0.789251 0.889519 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56662 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2242 0.0310 2.1342 4.3332 0.0000 1.2490 1.2989 1.1673 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2524 6.1458 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.047382 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512010.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2531 0.0645 0.3717 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.701052 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0426 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2643 0.2852 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781150 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729494699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318308220 Ry :2S 001: 2S -59.244764839 Ry :2PP001: 2P* -50.946744915 Ry :2P 001: 2P -50.029342136 Ry :3S 001: 3S -5.914158213 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.765 0.000 0.000 264.765 :1S 002: 1S -860.156902195 Ry :2S 002: 2S -108.289567341 Ry :2PP002: 2P* -96.646080664 Ry :2P 002: 2P -93.958801770 Ry :3S 002: 3S -13.047635459 Ry :3PP002: 3P* -9.136645576 Ry :3P 002: 3P -8.767633529 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255980769 Ry :2S 003: 2S -29.454282084 Ry :2PP003: 2P* -23.783539816 Ry :2P 003: 2P -23.512469479 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009067 0.000000 14883.067624 14889.076691 :RTO002: 2 39.344853 0.000000 34991.530749 35030.875602 :RTO003: 3 61.079814 0.000000 6037.131917 6098.211730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0749818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1315142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901997 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005764 :DIS : CHARGE DISTANCE ( 0.0018580 for atom 1 spin 1) 0.0010953 :BIG check (qbig,qrms,qtot) 0.619D-03 0.891D-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 10.01623 DISTAN 0.0001812 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004357 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 2.7980 Expected 0.9664 Next 0.2902 All 3.3887 :INFO : Bounds 0.517D-01 0.200D+00 0.345D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.238 RED 2.798 PRED 0.966 NEXT 0.290 :INFO : DMIXM and Projections 0.517D-01 0.290D+00 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.194D-03 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.538D-03 |PRATT|= 0.105D-02 ANGLE= 86.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.693 0.000 0.000 -85.693 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.693 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.90276 *10**21 V / m**2 V20 TOT/SRF= 1.64784 -0.02467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95138 0.00000 0.00000 -0.95138 0.00000 0.00000 0.00000 -0.95138 0.00000 0.00000 -0.95138 0.00000 0.00000 0.00000 1.90276 0.00000 0.00000 1.90276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19989E+00 :EFG002: EFG = 2.70473 *10**21 V / m**2 V20 TOT/SRF= 2.34237 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.35237 0.00000 0.00000 -1.35237 0.00000 0.00000 0.00000 -1.35237 0.00000 0.00000 -1.35237 0.00000 0.00000 0.00000 2.70473 0.00000 0.00000 2.70473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37889E+00 :EFG003: EFG = -0.82735 *10**21 V / m**2 V20 TOT/SRF= -0.71651 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41368 0.00000 0.00000 0.41368 0.00000 0.00000 0.00000 0.41368 0.00000 0.00000 0.41368 0.00000 0.00000 0.00000 -0.82735 0.00000 0.00000 -0.82735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.543 0.000 0.000 -350.543 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142840E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4343287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938463E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938463E-02 :DEN : DENSITY INTEGRALS = -6541.708101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08479 -0.08479 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99559 -0.99559 :VZERO:v0,v0c,v0x -0.74700 -0.08479 -0.66221 v5,v5c,v5x -0.74700 -0.08479 -0.66221 :VZERY:v0,v0c,v0x -1.76211 -0.99559 -0.76651 v5,v5c,v5x -1.76211 -0.99559 -0.76651 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253958 -3.4253958 -3.4189080 -3.4189050 -3.4189050 :EIG00006: -3.4174709 -2.4781101 -2.0547554 -2.0547554 -2.0546353 :EIG00011: -2.0546353 -2.0545847 -2.0537192 -2.0532760 -2.0532386 :EIG00016: -2.0524310 -2.0521713 -1.0824071 -1.0824071 -1.0812133 :EIG00021: -0.3961932 -0.2535285 0.0990894 0.2382215 0.2508950 :EIG00026: 0.2508950 0.3005381 0.3412324 0.3412324 0.4096716 :EIG00031: 0.4165546 0.4626513 0.4816685 0.4816685 0.5101067 :EIG00036: 0.6164390 0.6657344 0.6657344 0.7163572 0.7707252 :EIG00041: 0.8425762 0.8547178 0.8591889 0.8878363 0.8878363 :EIG00046: 0.9089946 1.1133443 1.1964730 1.1964730 1.2130262 :EIG00051: 1.2539296 1.2539296 1.4579280 1.4732475 1.4738640 :EIG00056: 1.4738640 1.4877036 1.5586848 1.6444183 1.6870146 :EIG00061: 1.8240523 1.8338756 1.8985826 1.8985826 1.9211247 :EIG00066: 1.9211247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250895 0.282390 2.00000000 :BAN00027: 27 0.263038 0.309168 2.00000000 :BAN00028: 28 0.294236 0.341232 2.00000000 :BAN00029: 29 0.314054 0.374068 2.00000000 :BAN00030: 30 0.349056 0.414169 2.00000000 :BAN00031: 31 0.353430 0.462775 2.00000000 :BAN00032: 32 0.396111 0.470889 2.00000000 :BAN00033: 33 0.402793 0.484990 1.96474269 :BAN00034: 34 0.427558 0.515534 1.74950189 :BAN00035: 35 0.441592 0.567713 0.27611206 :BAN00036: 36 0.465411 0.631932 0.00964336 :BAN00037: 37 0.528940 0.673295 0.00000000 :BAN00038: 38 0.533867 0.737248 0.00000000 :BAN00039: 39 0.675721 0.800610 0.00000000 :BAN00040: 40 0.728093 0.839310 0.00000000 :BAN00041: 41 0.789249 0.889511 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56663 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132333 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2241 0.0310 2.1342 4.3332 0.0000 1.2490 1.2988 1.1672 2.5090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2524 6.1457 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.040929 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512010.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2531 0.0645 0.3717 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.700627 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279040 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0426 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2643 0.2852 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781186 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728936343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318263123 Ry :2S 001: 2S -59.244735773 Ry :2PP001: 2P* -50.946713712 Ry :2P 001: 2P -50.029311124 Ry :3S 001: 3S -5.914143873 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.826 0.000 0.000 264.826 :1S 002: 1S -860.156888136 Ry :2S 002: 2S -108.289550396 Ry :2PP002: 2P* -96.646064063 Ry :2P 002: 2P -93.958785126 Ry :3S 002: 3S -13.047621357 Ry :3PP002: 3P* -9.136631610 Ry :3P 002: 3P -8.767619683 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256043588 Ry :2S 003: 2S -29.454317469 Ry :2PP003: 2P* -23.783578013 Ry :2P 003: 2P -23.512507504 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009037 0.000000 14883.067006 14889.076044 :RTO002: 2 39.344744 0.000000 34991.530794 35030.875538 :RTO003: 3 61.079999 0.000000 6037.132212 6098.212210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0750846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1314361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895426 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005834 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005393 :DIS : CHARGE DISTANCE ( 0.0018057 for atom 1 spin 1) 0.0010635 :BIG check (qbig,qrms,qtot) 0.602D-03 0.866D-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 10.01625 DISTAN 0.0001836 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004209 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 0.9898 Expected 0.2902 Next 0.1993 All 0.9676 :INFO : Bounds 0.535D-01 0.200D+00 0.502D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.247 RED 0.990 PRED 0.290 NEXT 0.199 :INFO : DMIXM and Projections 0.535D-01 0.199D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.203D-03 ANGLE= 72.9 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.105D-02 ANGLE= 92.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.717 0.000 0.000 -85.717 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.717 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.717000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45097E+00 :EFG001: EFG = 1.91377 *10**21 V / m**2 V20 TOT/SRF= 1.65737 -0.02494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95688 0.00000 0.00000 -0.95688 0.00000 0.00000 0.00000 -0.95688 0.00000 0.00000 -0.95688 0.00000 0.00000 0.00000 1.91377 0.00000 0.00000 1.91377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67391 *10**21 V / m**2 V20 TOT/SRF= 2.31567 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33695 0.00000 0.00000 -1.33695 0.00000 0.00000 0.00000 -1.33695 0.00000 0.00000 -1.33695 0.00000 0.00000 0.00000 2.67391 0.00000 0.00000 2.67391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.82431 *10**21 V / m**2 V20 TOT/SRF= -0.71388 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41216 0.00000 0.00000 0.41216 0.00000 0.00000 0.00000 0.41216 0.00000 0.00000 0.41216 0.00000 0.00000 0.00000 -0.82431 0.00000 0.00000 -0.82431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.633 0.000 0.000 -350.633 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335740E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936504E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936504E-02 :DEN : DENSITY INTEGRALS = -6541.701400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08471 -0.08471 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74694 -0.08471 -0.66223 v5,v5c,v5x -0.74694 -0.08471 -0.66223 :VZERY:v0,v0c,v0x -1.76208 -0.99555 -0.76653 v5,v5c,v5x -1.76208 -0.99555 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255298 -3.4255298 -3.4190392 -3.4190392 -3.4189340 :EIG00006: -3.4174969 -2.4780025 -2.0548030 -2.0548030 -2.0546829 :EIG00011: -2.0546829 -2.0546290 -2.0537635 -2.0533321 -2.0532947 :EIG00016: -2.0524875 -2.0522278 -1.0823061 -1.0823061 -1.0811073 :EIG00021: -0.3962282 -0.2535636 0.0990609 0.2381304 0.2508460 :EIG00026: 0.2508460 0.3004061 0.3411836 0.3411836 0.4096483 :EIG00031: 0.4165231 0.4625103 0.4816162 0.4816162 0.5099648 :EIG00036: 0.6164903 0.6657117 0.6657117 0.7163539 0.7706813 :EIG00041: 0.8426520 0.8546643 0.8592485 0.8878902 0.8878902 :EIG00046: 0.9089658 1.1133764 1.1964335 1.1964335 1.2130146 :EIG00051: 1.2539105 1.2539105 1.4579197 1.4732334 1.4738545 :EIG00056: 1.4738545 1.4876825 1.5586469 1.6444059 1.6870675 :EIG00061: 1.8240581 1.8338677 1.8985740 1.8985740 1.9211317 :EIG00066: 1.9211317 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250846 0.282351 2.00000000 :BAN00027: 27 0.262959 0.309042 2.00000000 :BAN00028: 28 0.294185 0.341184 2.00000000 :BAN00029: 29 0.313987 0.373960 2.00000000 :BAN00030: 30 0.348970 0.414136 2.00000000 :BAN00031: 31 0.353366 0.462634 2.00000000 :BAN00032: 32 0.396036 0.470865 2.00000000 :BAN00033: 33 0.402712 0.484934 1.96482706 :BAN00034: 34 0.427506 0.515505 1.74942737 :BAN00035: 35 0.441525 0.567665 0.27614110 :BAN00036: 36 0.465361 0.631977 0.00961851 :BAN00037: 37 0.528854 0.673275 0.00000000 :BAN00038: 38 0.533779 0.737198 0.00000000 :BAN00039: 39 0.675690 0.800619 0.00000000 :BAN00040: 40 0.728130 0.839316 0.00000000 :BAN00041: 41 0.789264 0.889559 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97378 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56656 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2247 0.0310 2.1342 4.3332 0.0000 1.2489 1.2994 1.1675 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2524 6.1463 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.073329 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4920 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4996 0.2530 0.0645 0.3716 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.704448 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278750 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2926 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0694 0.2385 0.0999 0.2642 0.2850 0.3339 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.780965 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731954129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318522746 Ry :2S 001: 2S -59.244912168 Ry :2PP001: 2P* -50.946901188 Ry :2P 001: 2P -50.029497612 Ry :3S 001: 3S -5.914242964 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.802 0.000 0.000 264.802 :1S 002: 1S -860.156926322 Ry :2S 002: 2S -108.289608421 Ry :2PP002: 2P* -96.646119493 Ry :2P 002: 2P -93.958840887 Ry :3S 002: 3S -13.047673590 Ry :3PP002: 3P* -9.136683269 Ry :3P 002: 3P -8.767670897 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255685769 Ry :2S 003: 2S -29.454112795 Ry :2PP003: 2P* -23.783357651 Ry :2P 003: 2P -23.512288108 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009286 0.000000 14883.069940 14889.079226 :RTO002: 2 39.344923 0.000000 34991.530223 35030.875145 :RTO003: 3 61.078888 0.000000 6037.130504 6098.209392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0743568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1320350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6894530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2787496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007868 :DIS : CHARGE DISTANCE ( 0.0022472 for atom 1 spin 1) 0.0013392 :BIG check (qbig,qrms,qtot) 0.749D-03 0.108D-02 0.134D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01615 DISTAN 0.0001911 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005411 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 1.1697 Expected 0.1993 Next 0.1569 All 1.2771 :INFO : Bounds 0.419D-01 0.200D+00 0.637D+00 0.419D-01 :DIRM : MEMORY 8/8 RESCALE 4.307 RED 1.170 PRED 0.199 NEXT 0.157 :INFO : DMIXM and Projections 0.419D-01 0.157D+00 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.168D-03 ANGLE= 125.3 DEGREES :DIRB : |BROYD|= 0.566D-03 |PRATT|= 0.105D-02 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816276 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290229 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902368 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984528 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.831 0.000 0.000 -85.831 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.831 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.831000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.91232 *10**21 V / m**2 V20 TOT/SRF= 1.65612 -0.02496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95616 0.00000 0.00000 -0.95616 0.00000 0.00000 0.00000 -0.95616 0.00000 0.00000 -0.95616 0.00000 0.00000 0.00000 1.91232 0.00000 0.00000 1.91232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67097 *10**21 V / m**2 V20 TOT/SRF= 2.31313 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33549 0.00000 0.00000 -1.33549 0.00000 0.00000 0.00000 -1.33549 0.00000 0.00000 -1.33549 0.00000 0.00000 0.00000 2.67097 0.00000 0.00000 2.67097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37898E+00 :EFG003: EFG = -0.82364 *10**21 V / m**2 V20 TOT/SRF= -0.71330 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41182 0.00000 0.00000 0.41182 0.00000 0.00000 0.00000 0.41182 0.00000 0.00000 0.41182 0.00000 0.00000 0.00000 -0.82364 0.00000 0.00000 -0.82364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.732 0.000 0.000 -351.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935425E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935425E-02 :DEN : DENSITY INTEGRALS = -6541.701493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08468 -0.08468 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74691 -0.08468 -0.66223 v5,v5c,v5x -0.74691 -0.08468 -0.66223 :VZERY:v0,v0c,v0x -1.76208 -0.99555 -0.76653 v5,v5c,v5x -1.76208 -0.99555 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255712 -3.4255712 -3.4190807 -3.4190807 -3.4189629 :EIG00006: -3.4175258 -2.4779800 -2.0547867 -2.0547867 -2.0546667 :EIG00011: -2.0546667 -2.0546123 -2.0537469 -2.0533171 -2.0532797 :EIG00016: -2.0524724 -2.0522127 -1.0822829 -1.0822829 -1.0810891 :EIG00021: -0.3962303 -0.2535651 0.0990619 0.2381071 0.2508271 :EIG00026: 0.2508271 0.3003688 0.3411686 0.3411686 0.4096304 :EIG00031: 0.4164974 0.4624691 0.4815942 0.4815942 0.5099236 :EIG00036: 0.6165046 0.6657079 0.6657079 0.7163540 0.7706793 :EIG00041: 0.8426741 0.8546492 0.8592621 0.8879008 0.8879008 :EIG00046: 0.9089529 1.1133803 1.1964303 1.1964303 1.2130199 :EIG00051: 1.2539098 1.2539098 1.4579176 1.4732331 1.4738541 :EIG00056: 1.4738541 1.4876797 1.5586382 1.6444027 1.6870809 :EIG00061: 1.8240542 1.8338631 1.8985753 1.8985753 1.9211300 :EIG00066: 1.9211300 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250827 0.282345 2.00000000 :BAN00027: 27 0.262940 0.309005 2.00000000 :BAN00028: 28 0.294173 0.341169 2.00000000 :BAN00029: 29 0.313971 0.373925 2.00000000 :BAN00030: 30 0.348941 0.414111 2.00000000 :BAN00031: 31 0.353340 0.462592 2.00000000 :BAN00032: 32 0.396012 0.470861 2.00000000 :BAN00033: 33 0.402680 0.484911 1.96486242 :BAN00034: 34 0.427483 0.515495 1.74942527 :BAN00035: 35 0.441494 0.567649 0.27614667 :BAN00036: 36 0.465355 0.631988 0.00956564 :BAN00037: 37 0.528824 0.673271 0.00000000 :BAN00038: 38 0.533749 0.737191 0.00000000 :BAN00039: 39 0.675688 0.800617 0.00000000 :BAN00040: 40 0.728141 0.839319 0.00000000 :BAN00041: 41 0.789269 0.889570 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97376 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56654 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.133211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2249 0.0310 2.1342 4.3332 0.0000 1.2489 1.2995 1.1675 2.5089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2524 6.1465 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.076818 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.511810.0175 0.0105 0.4920 1.0198 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2783 1.4995 0.2530 0.0645 0.3716 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.706633 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278662 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2925 0.0100 1.9739 3.9448 0.0000 0.0529 0.0622 0.0425 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0694 0.2384 0.0999 0.2642 0.2849 0.3339 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.780826 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.732414428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318540066 Ry :2S 001: 2S -59.244943123 Ry :2PP001: 2P* -50.946930436 Ry :2P 001: 2P -50.029527012 Ry :3S 001: 3S -5.914280742 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.474 0.000 0.000 265.474 :1S 002: 1S -860.156899308 Ry :2S 002: 2S -108.289583596 Ry :2PP002: 2P* -96.646094191 Ry :2P 002: 2P -93.958815649 Ry :3S 002: 3S -13.047656996 Ry :3PP002: 3P* -9.136666773 Ry :3P 002: 3P -8.767654568 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255638155 Ry :2S 003: 2S -29.454074271 Ry :2PP003: 2P* -23.783318034 Ry :2P 003: 2P -23.512248564 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009407 0.000000 14883.070037 14889.079443 :RTO002: 2 39.344553 0.000000 34991.529933 35030.874486 :RTO003: 3 61.078611 0.000000 6037.130391 6098.209002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0740576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1323141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6893673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2786622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816276 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290229 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902368 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008473 :DIS : CHARGE DISTANCE ( 0.0024893 for atom 1 spin 1) 0.0014849 :BIG check (qbig,qrms,qtot) 0.830D-03 0.120D-02 0.148D-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 10.01617 DISTAN 0.0002087 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005984 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 1.0991 Expected 0.1569 Next 0.1369 All 1.1055 :INFO : Bounds 0.379D-01 0.200D+00 0.731D+00 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 4.378 RED 1.099 PRED 0.157 NEXT 0.137 :INFO : DMIXM and Projections 0.379D-01 0.137D+00 :DIRP : |BROYD|= 0.391D-03 |PRATT|= 0.169D-03 ANGLE= 52.6 DEGREES :DIRB : |BROYD|= 0.976D-03 |PRATT|= 0.105D-02 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902109 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.258 0.000 0.000 -86.258 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.258 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.258000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 1.91552 *10**21 V / m**2 V20 TOT/SRF= 1.65889 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95776 0.00000 0.00000 -0.95776 0.00000 0.00000 0.00000 -0.95776 0.00000 0.00000 -0.95776 0.00000 0.00000 0.00000 1.91552 0.00000 0.00000 1.91552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67503 *10**21 V / m**2 V20 TOT/SRF= 2.31665 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33752 0.00000 0.00000 -1.33752 0.00000 0.00000 0.00000 -1.33752 0.00000 0.00000 -1.33752 0.00000 0.00000 0.00000 2.67503 0.00000 0.00000 2.67503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.82485 *10**21 V / m**2 V20 TOT/SRF= -0.71434 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41243 0.00000 0.00000 0.41243 0.00000 0.00000 0.00000 0.41243 0.00000 0.00000 0.41243 0.00000 0.00000 0.00000 -0.82485 0.00000 0.00000 -0.82485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.895 0.000 0.000 -349.895 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937480E-02 :DEN : DENSITY INTEGRALS = -6541.701255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08473 -0.08473 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74695 -0.08473 -0.66222 v5,v5c,v5x -0.74695 -0.08473 -0.66222 :VZERY:v0,v0c,v0x -1.76207 -0.99554 -0.76653 v5,v5c,v5x -1.76207 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255069 -3.4255069 -3.4190162 -3.4190162 -3.4189174 :EIG00006: -3.4174802 -2.4780154 -2.0548121 -2.0548121 -2.0546920 :EIG00011: -2.0546920 -2.0546382 -2.0537728 -2.0533407 -2.0533033 :EIG00016: -2.0524962 -2.0522365 -1.0823199 -1.0823199 -1.0811172 :EIG00021: -0.3962272 -0.2535629 0.0990596 0.2381432 0.2508569 :EIG00026: 0.2508569 0.3004267 0.3411921 0.3411921 0.4096587 :EIG00031: 0.4165382 0.4625333 0.4816286 0.4816286 0.5099874 :EIG00036: 0.6164819 0.6657135 0.6657135 0.7163538 0.7706819 :EIG00041: 0.8426382 0.8546728 0.8592408 0.8878838 0.8878838 :EIG00046: 0.9089730 1.1133741 1.1964348 1.1964348 1.2130111 :EIG00051: 1.2539105 1.2539105 1.4579211 1.4732333 1.4738542 :EIG00056: 1.4738542 1.4876837 1.5586514 1.6444076 1.6870602 :EIG00061: 1.8240605 1.8338703 1.8985727 1.8985727 1.9211326 :EIG00066: 1.9211326 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250857 0.282354 2.00000000 :BAN00027: 27 0.262970 0.309062 2.00000000 :BAN00028: 28 0.294191 0.341192 2.00000000 :BAN00029: 29 0.313997 0.373979 2.00000000 :BAN00030: 30 0.348986 0.414151 2.00000000 :BAN00031: 31 0.353381 0.462657 2.00000000 :BAN00032: 32 0.396050 0.470866 2.00000000 :BAN00033: 33 0.402729 0.484947 1.96480366 :BAN00034: 34 0.427519 0.515511 1.74941740 :BAN00035: 35 0.441543 0.567673 0.27613128 :BAN00036: 36 0.465364 0.631970 0.00964767 :BAN00037: 37 0.528871 0.673277 0.00000000 :BAN00038: 38 0.533796 0.737201 0.00000000 :BAN00039: 39 0.675690 0.800619 0.00000000 :BAN00040: 40 0.728124 0.839314 0.00000000 :BAN00041: 41 0.789260 0.889553 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56657 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2245 0.0310 2.1342 4.3332 0.0000 1.2489 1.2993 1.1675 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2524 6.1461 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.071616 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.511910.0175 0.0105 0.4920 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4996 0.2530 0.0645 0.3716 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.703213 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2926 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2850 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731702087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318524788 Ry :2S 001: 2S -59.244900573 Ry :2PP001: 2P* -50.946891344 Ry :2P 001: 2P -50.029487611 Ry :3S 001: 3S -5.914221892 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.343 0.000 0.000 264.343 :1S 002: 1S -860.156939254 Ry :2S 002: 2S -108.289621605 Ry :2PP002: 2P* -96.646132733 Ry :2P 002: 2P -93.958854119 Ry :3S 002: 3S -13.047682936 Ry :3PP002: 3P* -9.136692552 Ry :3P 002: 3P -8.767680089 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255703646 Ry :2S 003: 2S -29.454132040 Ry :2PP003: 2P* -23.783376876 Ry :2P 003: 2P -23.512307331 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009214 0.000000 14883.069953 14889.079167 :RTO002: 2 39.345128 0.000000 34991.530327 35030.875455 :RTO003: 3 61.079043 0.000000 6037.130486 6098.209529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0745297 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1318743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6895019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2788003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902109 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006557 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007540 :DIS : CHARGE DISTANCE ( 0.0021058 for atom 1 spin 1) 0.0012554 :BIG check (qbig,qrms,qtot) 0.702D-03 0.101D-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 10.01613 DISTAN 0.0001804 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0005081 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.8567 Expected 0.1369 Next 0.1397 All 0.8495 :INFO : Bounds 0.446D-01 0.200D+00 0.716D+00 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 0.857 PRED 0.137 NEXT 0.140 :INFO : DMIXM and Projections 0.446D-01 0.140D+00 :DIRP : |BROYD|= 0.689D-03 |PRATT|= 0.174D-03 ANGLE= 57.6 DEGREES :DIRB : |BROYD|= 0.183D-02 |PRATT|= 0.105D-02 ANGLE= 67.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901924 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984490 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.552 0.000 0.000 -85.552 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.552 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.552000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.91910 *10**21 V / m**2 V20 TOT/SRF= 1.66199 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95955 0.00000 0.00000 -0.95955 0.00000 0.00000 0.00000 -0.95955 0.00000 0.00000 -0.95955 0.00000 0.00000 0.00000 1.91910 0.00000 0.00000 1.91910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.68358 *10**21 V / m**2 V20 TOT/SRF= 2.32404 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34179 0.00000 0.00000 -1.34179 0.00000 0.00000 0.00000 -1.34179 0.00000 0.00000 -1.34179 0.00000 0.00000 0.00000 2.68358 0.00000 0.00000 2.68358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.82833 *10**21 V / m**2 V20 TOT/SRF= -0.71735 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41416 0.00000 0.00000 0.41416 0.00000 0.00000 0.00000 0.41416 0.00000 0.00000 0.41416 0.00000 0.00000 0.00000 -0.82833 0.00000 0.00000 -0.82833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.956 0.000 0.000 -347.956 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942585E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5942585E-02 :DEN : DENSITY INTEGRALS = -6541.702072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74701 -0.08482 -0.66220 v5,v5c,v5x -0.74701 -0.08482 -0.66220 :VZERY:v0,v0c,v0x -1.76206 -0.99554 -0.76653 v5,v5c,v5x -1.76206 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254442 -3.4254442 -3.4189535 -3.4189535 -3.4188788 :EIG00006: -3.4174416 -2.4780733 -2.0548098 -2.0548098 -2.0546898 :EIG00011: -2.0546898 -2.0546365 -2.0537710 -2.0533364 -2.0532990 :EIG00016: -2.0524920 -2.0522323 -1.0823807 -1.0823807 -1.0811643 :EIG00021: -0.3962150 -0.2535506 0.0990617 0.2381858 0.2508905 :EIG00026: 0.2508905 0.3004886 0.3412211 0.3412211 0.4096844 :EIG00031: 0.4165764 0.4626006 0.4816636 0.4816636 0.5100512 :EIG00036: 0.6164481 0.6657179 0.6657179 0.7163546 0.7706921 :EIG00041: 0.8425796 0.8546998 0.8592071 0.8878521 0.8878521 :EIG00046: 0.9089952 1.1133605 1.1964446 1.1964446 1.2130044 :EIG00051: 1.2539125 1.2539125 1.4579279 1.4732365 1.4738525 :EIG00056: 1.4738525 1.4876892 1.5586660 1.6444119 1.6870324 :EIG00061: 1.8240650 1.8338782 1.8985677 1.8985677 1.9211322 :EIG00066: 1.9211322 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250890 0.282366 2.00000000 :BAN00027: 27 0.263007 0.309122 2.00000000 :BAN00028: 28 0.294214 0.341221 2.00000000 :BAN00029: 29 0.314029 0.374036 2.00000000 :BAN00030: 30 0.349034 0.414189 2.00000000 :BAN00031: 31 0.353426 0.462724 2.00000000 :BAN00032: 32 0.396090 0.470872 2.00000000 :BAN00033: 33 0.402780 0.484984 1.96474483 :BAN00034: 34 0.427554 0.515529 1.74941357 :BAN00035: 35 0.441591 0.567698 0.27613062 :BAN00036: 36 0.465378 0.631941 0.00971098 :BAN00037: 37 0.528916 0.673282 0.00000000 :BAN00038: 38 0.533842 0.737217 0.00000000 :BAN00039: 39 0.675698 0.800616 0.00000000 :BAN00040: 40 0.728097 0.839305 0.00000000 :BAN00041: 41 0.789246 0.889523 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56661 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2241 0.0310 2.1342 4.3332 0.0000 1.2489 1.2991 1.1674 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2524 6.1457 0.3931 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.064853 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512010.0175 0.0105 0.4921 1.0199 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2531 0.0645 0.3717 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.700384 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0426 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2851 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781481 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730545078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318551487 Ry :2S 001: 2S -59.244888574 Ry :2PP001: 2P* -50.946884562 Ry :2P 001: 2P -50.029480358 Ry :3S 001: 3S -5.914167504 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.113 0.000 0.000 263.113 :1S 002: 1S -860.156926965 Ry :2S 002: 2S -108.289614103 Ry :2PP002: 2P* -96.646124536 Ry :2P 002: 2P -93.958846013 Ry :3S 002: 3S -13.047679621 Ry :3PP002: 3P* -9.136689297 Ry :3P 002: 3P -8.767676910 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255770723 Ry :2S 003: 2S -29.454203964 Ry :2PP003: 2P* -23.783448628 Ry :2P 003: 2P -23.512379086 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008946 0.000000 14883.069793 14889.078740 :RTO002: 2 39.345335 0.000000 34991.530188 35030.875523 :RTO003: 3 61.079602 0.000000 6037.130348 6098.209950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0750205 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1314403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901924 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006211 :DIS : CHARGE DISTANCE ( 0.0017428 for atom 1 spin 1) 0.0010366 :BIG check (qbig,qrms,qtot) 0.581D-03 0.839D-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 10.01606 DISTAN 0.0001500 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0004204 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.8295 Expected 0.1397 Next 0.1555 All 0.8275 :INFO : Bounds 0.539D-01 0.200D+00 0.643D+00 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.501 RED 0.829 PRED 0.140 NEXT 0.156 :INFO : DMIXM and Projections 0.539D-01 0.156D+00 :DIRP : |BROYD|= 0.386D-03 |PRATT|= 0.177D-03 ANGLE= 45.5 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.105D-02 ANGLE= 68.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901766 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.843 0.000 0.000 -84.843 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.843 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45106E+00 :EFG001: EFG = 1.92472 *10**21 V / m**2 V20 TOT/SRF= 1.66685 -0.02486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96236 0.00000 0.00000 -0.96236 0.00000 0.00000 0.00000 -0.96236 0.00000 0.00000 -0.96236 0.00000 0.00000 0.00000 1.92472 0.00000 0.00000 1.92472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.68780 *10**21 V / m**2 V20 TOT/SRF= 2.32770 0.00783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34390 0.00000 0.00000 -1.34390 0.00000 0.00000 0.00000 -1.34390 0.00000 0.00000 -1.34390 0.00000 0.00000 0.00000 2.68780 0.00000 0.00000 2.68780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82962 *10**21 V / m**2 V20 TOT/SRF= -0.71847 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41481 0.00000 0.00000 0.41481 0.00000 0.00000 0.00000 0.41481 0.00000 0.00000 0.41481 0.00000 0.00000 0.00000 -0.82962 0.00000 0.00000 -0.82962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.913 0.000 0.000 -346.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337536E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337536E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944375E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944375E-02 :DEN : DENSITY INTEGRALS = -6541.702517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74705 -0.08487 -0.66218 v5,v5c,v5x -0.74705 -0.08487 -0.66218 :VZERY:v0,v0c,v0x -1.76206 -0.99553 -0.76653 v5,v5c,v5x -1.76206 -0.99553 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254026 -3.4254026 -3.4189118 -3.4189118 -3.4188548 :EIG00006: -3.4174177 -2.4781105 -2.0548122 -2.0548122 -2.0546921 :EIG00011: -2.0546921 -2.0546392 -2.0537736 -2.0533378 -2.0533005 :EIG00016: -2.0524936 -2.0522339 -1.0824195 -1.0824195 -1.0811951 :EIG00021: -0.3962082 -0.2535443 0.0990625 0.2382148 0.2509117 :EIG00026: 0.2509117 0.3005303 0.3412394 0.3412394 0.4097003 :EIG00031: 0.4166008 0.4626460 0.4816864 0.4816864 0.5100935 :EIG00036: 0.6164230 0.6657195 0.6657195 0.7163542 0.7706972 :EIG00041: 0.8425423 0.8547180 0.8591837 0.8878320 0.8878320 :EIG00046: 0.9090096 1.1133519 1.1964511 1.1964511 1.2129991 :EIG00051: 1.2539137 1.2539137 1.4579311 1.4732382 1.4738511 :EIG00056: 1.4738511 1.4876930 1.5586754 1.6444137 1.6870101 :EIG00061: 1.8240693 1.8338839 1.8985642 1.8985642 1.9211319 :EIG00066: 1.9211319 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250912 0.282373 2.00000000 :BAN00027: 27 0.263032 0.309163 2.00000000 :BAN00028: 28 0.294229 0.341239 2.00000000 :BAN00029: 29 0.314050 0.374073 2.00000000 :BAN00030: 30 0.349066 0.414213 2.00000000 :BAN00031: 31 0.353456 0.462770 2.00000000 :BAN00032: 32 0.396116 0.470875 2.00000000 :BAN00033: 33 0.402813 0.485007 1.96470161 :BAN00034: 34 0.427576 0.515540 1.74940534 :BAN00035: 35 0.441622 0.567713 0.27612298 :BAN00036: 36 0.465387 0.631919 0.00975186 :BAN00037: 37 0.528945 0.673283 0.00000000 :BAN00038: 38 0.533872 0.737226 0.00000000 :BAN00039: 39 0.675701 0.800614 0.00000000 :BAN00040: 40 0.728077 0.839298 0.00000000 :BAN00041: 41 0.789234 0.889504 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56664 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4673 6.2238 0.0310 2.1342 4.3332 0.0000 1.2489 1.2990 1.1673 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2524 6.1455 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.059739 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4921 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4998 0.2531 0.0645 0.3717 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.698452 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2929 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2643 0.2852 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781735 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729871450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318559235 Ry :2S 001: 2S -59.244878524 Ry :2PP001: 2P* -50.946877037 Ry :2P 001: 2P -50.029472604 Ry :3S 001: 3S -5.914132121 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.480 0.000 0.000 262.480 :1S 002: 1S -860.156922933 Ry :2S 002: 2S -108.289611964 Ry :2PP002: 2P* -96.646122033 Ry :2P 002: 2P -93.958843558 Ry :3S 002: 3S -13.047681633 Ry :3PP002: 3P* -9.136691328 Ry :3P 002: 3P -8.767679009 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255810631 Ry :2S 003: 2S -29.454247134 Ry :2PP003: 2P* -23.783491568 Ry :2P 003: 2P -23.512422037 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008753 0.000000 14883.070084 14889.078837 :RTO002: 2 39.345562 0.000000 34991.530053 35030.875616 :RTO003: 3 61.079954 0.000000 6037.130304 6098.210258 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0753439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1311459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901766 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005284 :DIS : CHARGE DISTANCE ( 0.0015026 for atom 1 spin 1) 0.0008873 :BIG check (qbig,qrms,qtot) 0.501D-03 0.721D-03 0.887D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01604 DISTAN 0.0001278 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003615 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.8559 Expected 0.1555 Next 0.1383 All 0.8597 :INFO : Bounds 0.627D-01 0.200D+00 0.723D+00 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 0.856 PRED 0.156 NEXT 0.138 :INFO : DMIXM and Projections 0.627D-01 0.138D+00 :DIRP : |BROYD|= 0.945D-03 |PRATT|= 0.178D-03 ANGLE= 50.5 DEGREES :DIRB : |BROYD|= 0.166D-02 |PRATT|= 0.105D-02 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984317 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.433 0.000 0.000 -84.433 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.433 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.433000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 1.94155 *10**21 V / m**2 V20 TOT/SRF= 1.68143 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97077 0.00000 0.00000 -0.97077 0.00000 0.00000 0.00000 -0.97077 0.00000 0.00000 -0.97077 0.00000 0.00000 0.00000 1.94155 0.00000 0.00000 1.94155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.68256 *10**21 V / m**2 V20 TOT/SRF= 2.32316 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34128 0.00000 0.00000 -1.34128 0.00000 0.00000 0.00000 -1.34128 0.00000 0.00000 -1.34128 0.00000 0.00000 0.00000 2.68256 0.00000 0.00000 2.68256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82572 *10**21 V / m**2 V20 TOT/SRF= -0.71510 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41286 0.00000 0.00000 0.41286 0.00000 0.00000 0.00000 0.41286 0.00000 0.00000 0.41286 0.00000 0.00000 0.00000 -0.82572 0.00000 0.00000 -0.82572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.973 0.000 0.000 -346.973 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938314E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938314E-02 :DEN : DENSITY INTEGRALS = -6541.702121 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66220 v5,v5c,v5x -0.74709 -0.08488 -0.66220 :VZERY:v0,v0c,v0x -1.76207 -0.99552 -0.76655 v5,v5c,v5x -1.76207 -0.99552 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253602 -3.4253602 -3.4188693 -3.4188693 -3.4188246 :EIG00006: -3.4173874 -2.4781286 -2.0548464 -2.0548464 -2.0547263 :EIG00011: -2.0547263 -2.0546732 -2.0538076 -2.0533734 -2.0533360 :EIG00016: -2.0525294 -2.0522697 -1.0824372 -1.0824372 -1.0812118 :EIG00021: -0.3962130 -0.2535522 0.0990584 0.2382399 0.2509281 :EIG00026: 0.2509281 0.3005691 0.3412509 0.3412509 0.4097184 :EIG00031: 0.4166284 0.4626898 0.4817089 0.4817089 0.5101340 :EIG00036: 0.6163963 0.6657188 0.6657188 0.7163491 0.7706917 :EIG00041: 0.8425262 0.8547336 0.8591653 0.8878248 0.8878248 :EIG00046: 0.9090222 1.1133508 1.1964529 1.1964529 1.2129899 :EIG00051: 1.2539127 1.2539127 1.4579267 1.4732359 1.4738504 :EIG00056: 1.4738504 1.4876952 1.5586823 1.6444117 1.6869794 :EIG00061: 1.8240794 1.8338890 1.8985605 1.8985605 1.9211334 :EIG00066: 1.9211334 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250928 0.282375 2.00000000 :BAN00027: 27 0.263053 0.309201 2.00000000 :BAN00028: 28 0.294238 0.341251 2.00000000 :BAN00029: 29 0.314067 0.374109 2.00000000 :BAN00030: 30 0.349097 0.414240 2.00000000 :BAN00031: 31 0.353484 0.462814 2.00000000 :BAN00032: 32 0.396139 0.470876 2.00000000 :BAN00033: 33 0.402847 0.485030 1.96465963 :BAN00034: 34 0.427598 0.515547 1.74940820 :BAN00035: 35 0.441653 0.567727 0.27611596 :BAN00036: 36 0.465388 0.631896 0.00981622 :BAN00037: 37 0.528974 0.673283 0.00000000 :BAN00038: 38 0.533901 0.737229 0.00000000 :BAN00039: 39 0.675695 0.800617 0.00000000 :BAN00040: 40 0.728056 0.839289 0.00000000 :BAN00041: 41 0.789221 0.889495 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56666 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4673 6.2235 0.0310 2.1342 4.3331 0.0000 1.2488 1.2988 1.1673 2.5086 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2525 6.1452 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.055950 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4922 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2784 1.4999 0.2531 0.0645 0.3717 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.696043 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279188 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2929 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2643 0.2853 0.3341 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.781763 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729791052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318497714 Ry :2S 001: 2S -59.244835226 Ry :2PP001: 2P* -50.946831671 Ry :2P 001: 2P -50.029427424 Ry :3S 001: 3S -5.914093727 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.665 0.000 0.000 262.665 :1S 002: 1S -860.156965843 Ry :2S 002: 2S -108.289648793 Ry :2PP002: 2P* -96.646159483 Ry :2P 002: 2P -93.958880924 Ry :3S 002: 3S -13.047718060 Ry :3PP002: 3P* -9.136727541 Ry :3P 002: 3P -8.767715142 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255828017 Ry :2S 003: 2S -29.454263660 Ry :2PP003: 2P* -23.783507865 Ry :2P 003: 2P -23.512438343 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008567 0.000000 14883.071862 14889.080429 :RTO002: 2 39.346350 0.000000 34991.530041 35030.876391 :RTO003: 3 61.080165 0.000000 6037.130542 6098.210707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0756605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1308140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898031 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2791876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003170 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004424 :DIS : CHARGE DISTANCE ( 0.0012306 for atom 1 spin 1) 0.0007075 :BIG check (qbig,qrms,qtot) 0.410D-03 0.585D-03 0.708D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01612 DISTAN 0.0000903 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002935 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.7613 Expected 0.1383 Next 0.1418 All 0.8089 :INFO : Bounds 0.775D-01 0.200D+00 0.705D+00 0.775D-01 :DIRM : MEMORY 8/8 RESCALE 4.660 RED 0.761 PRED 0.138 NEXT 0.142 :INFO : DMIXM and Projections 0.775D-01 0.142D+00 :DIRP : |BROYD|= 0.593D-03 |PRATT|= 0.159D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.105D-02 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292677 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.308 0.000 0.000 -84.308 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.308 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.308000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 1.95505 *10**21 V / m**2 V20 TOT/SRF= 1.69312 -0.02484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97752 0.00000 0.00000 -0.97752 0.00000 0.00000 0.00000 -0.97752 0.00000 0.00000 -0.97752 0.00000 0.00000 0.00000 1.95505 0.00000 0.00000 1.95505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.67708 *10**21 V / m**2 V20 TOT/SRF= 2.31842 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33854 0.00000 0.00000 -1.33854 0.00000 0.00000 0.00000 -1.33854 0.00000 0.00000 -1.33854 0.00000 0.00000 0.00000 2.67708 0.00000 0.00000 2.67708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82312 *10**21 V / m**2 V20 TOT/SRF= -0.71284 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41156 0.00000 0.00000 0.41156 0.00000 0.00000 0.00000 0.41156 0.00000 0.00000 0.41156 0.00000 0.00000 0.00000 -0.82312 0.00000 0.00000 -0.82312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.973 0.000 0.000 -346.973 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934690E-02 :DEN : DENSITY INTEGRALS = -6541.702529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74711 -0.08489 -0.66221 v5,v5c,v5x -0.74711 -0.08489 -0.66221 :VZERY:v0,v0c,v0x -1.76207 -0.99551 -0.76656 v5,v5c,v5x -1.76207 -0.99551 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253230 -3.4253230 -3.4188320 -3.4188320 -3.4187970 :EIG00006: -3.4173598 -2.4781447 -2.0548649 -2.0548649 -2.0547449 :EIG00011: -2.0547449 -2.0546914 -2.0538258 -2.0533935 -2.0533562 :EIG00016: -2.0525498 -2.0522901 -1.0824527 -1.0824527 -1.0812260 :EIG00021: -0.3962162 -0.2535570 0.0990564 0.2382586 0.2509418 :EIG00026: 0.2509418 0.3005994 0.3412602 0.3412602 0.4097356 :EIG00031: 0.4166522 0.4627259 0.4817272 0.4817272 0.5101686 :EIG00036: 0.6163789 0.6657222 0.6657222 0.7163450 0.7706907 :EIG00041: 0.8425133 0.8547454 0.8591521 0.8878174 0.8878174 :EIG00046: 0.9090312 1.1133488 1.1964537 1.1964537 1.2129856 :EIG00051: 1.2539117 1.2539117 1.4579234 1.4732336 1.4738506 :EIG00056: 1.4738506 1.4876961 1.5586873 1.6444110 1.6869595 :EIG00061: 1.8240844 1.8338900 1.8985569 1.8985569 1.9211329 :EIG00066: 1.9211329 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250942 0.282379 2.00000000 :BAN00027: 27 0.263068 0.309230 2.00000000 :BAN00028: 28 0.294246 0.341260 2.00000000 :BAN00029: 29 0.314081 0.374138 2.00000000 :BAN00030: 30 0.349120 0.414263 2.00000000 :BAN00031: 31 0.353506 0.462850 2.00000000 :BAN00032: 32 0.396160 0.470878 2.00000000 :BAN00033: 33 0.402875 0.485049 1.96463184 :BAN00034: 34 0.427618 0.515556 1.74940916 :BAN00035: 35 0.441680 0.567741 0.27611020 :BAN00036: 36 0.465392 0.631882 0.00986711 :BAN00037: 37 0.528999 0.673287 0.00000000 :BAN00038: 38 0.533927 0.737233 0.00000000 :BAN00039: 39 0.675693 0.800620 0.00000000 :BAN00040: 40 0.728042 0.839285 0.00000000 :BAN00041: 41 0.789212 0.889487 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97388 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131449 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4673 6.2233 0.0310 2.1342 4.3331 0.0000 1.2488 1.2987 1.1673 2.5085 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2525 6.1449 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.053034 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4922 1.0201 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2785 1.5000 0.2531 0.0645 0.3718 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.694402 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279260 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2854 0.3341 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.781751 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729505361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318449304 Ry :2S 001: 2S -59.244792792 Ry :2PP001: 2P* -50.946788496 Ry :2P 001: 2P -50.029384320 Ry :3S 001: 3S -5.914058976 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.751 0.000 0.000 262.751 :1S 002: 1S -860.156984416 Ry :2S 002: 2S -108.289666890 Ry :2PP002: 2P* -96.646177482 Ry :2P 002: 2P -93.958898934 Ry :3S 002: 3S -13.047738089 Ry :3PP002: 3P* -9.136747424 Ry :3P 002: 3P -8.767734991 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255838319 Ry :2S 003: 2S -29.454280838 Ry :2PP003: 2P* -23.783524247 Ry :2P 003: 2P -23.512454768 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008476 0.000000 14883.072867 14889.081343 :RTO002: 2 39.346823 0.000000 34991.529865 35030.876687 :RTO003: 3 61.080377 0.000000 6037.130614 6098.210991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898945 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292677 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002307 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003784 :DIS : CHARGE DISTANCE ( 0.0009944 for atom 1 spin 1) 0.0005657 :BIG check (qbig,qrms,qtot) 0.331D-03 0.472D-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 10.01617 DISTAN 0.0000707 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002353 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.7923 Expected 0.1418 Next 0.1599 All 0.8013 :INFO : Bounds 0.967D-01 0.200D+00 0.625D+00 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 5.111 RED 0.792 PRED 0.142 NEXT 0.160 :INFO : DMIXM and Projections 0.967D-01 0.160D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.170D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.306D-02 |PRATT|= 0.105D-02 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.984175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.222 0.000 0.000 -84.222 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.222 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.222000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 1.98173 *10**21 V / m**2 V20 TOT/SRF= 1.71623 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99086 0.00000 0.00000 -0.99086 0.00000 0.00000 0.00000 -0.99086 0.00000 0.00000 -0.99086 0.00000 0.00000 0.00000 1.98173 0.00000 0.00000 1.98173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.67796 *10**21 V / m**2 V20 TOT/SRF= 2.31918 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33898 0.00000 0.00000 -1.33898 0.00000 0.00000 0.00000 -1.33898 0.00000 0.00000 -1.33898 0.00000 0.00000 0.00000 2.67796 0.00000 0.00000 2.67796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37879E+00 :EFG003: EFG = -0.82393 *10**21 V / m**2 V20 TOT/SRF= -0.71355 -0.04073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41197 0.00000 0.00000 0.41197 0.00000 0.00000 0.00000 0.41197 0.00000 0.00000 0.41197 0.00000 0.00000 0.00000 -0.82393 0.00000 0.00000 -0.82393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.639 0.000 0.000 -344.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340136E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340136E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936865E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936865E-02 :DEN : DENSITY INTEGRALS = -6541.707164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08502 -0.08502 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74722 -0.08502 -0.66219 v5,v5c,v5x -0.74722 -0.08502 -0.66219 :VZERY:v0,v0c,v0x -1.76206 -0.99548 -0.76658 v5,v5c,v5x -1.76206 -0.99548 -0.76658 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251496 -3.4251496 -3.4186767 -3.4186581 -3.4186581 :EIG00006: -3.4172394 -2.4782659 -2.0548706 -2.0548706 -2.0547505 :EIG00011: -2.0547505 -2.0546969 -2.0538311 -2.0534000 -2.0533627 :EIG00016: -2.0525567 -2.0522970 -1.0825752 -1.0825752 -1.0813292 :EIG00021: -0.3962002 -0.2535416 0.0990634 0.2383560 0.2510200 :EIG00026: 0.2510200 0.3007497 0.3413226 0.3413226 0.4098139 :EIG00031: 0.4167584 0.4628982 0.4818162 0.4818162 0.5103370 :EIG00036: 0.6163039 0.6657478 0.6657478 0.7163378 0.7707152 :EIG00041: 0.8424043 0.8548069 0.8590789 0.8877523 0.8877523 :EIG00046: 0.9090803 1.1133221 1.1964717 1.1964717 1.2129787 :EIG00051: 1.2539143 1.2539143 1.4579275 1.4732344 1.4738523 :EIG00056: 1.4738523 1.4877048 1.5587194 1.6444186 1.6868891 :EIG00061: 1.8240926 1.8338963 1.8985434 1.8985434 1.9211272 :EIG00066: 1.9211272 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251020 0.282410 2.00000000 :BAN00027: 27 0.263149 0.309377 2.00000000 :BAN00028: 28 0.294300 0.341323 2.00000000 :BAN00029: 29 0.314170 0.374278 2.00000000 :BAN00030: 30 0.349236 0.414368 2.00000000 :BAN00031: 31 0.353609 0.463022 2.00000000 :BAN00032: 32 0.396265 0.470897 2.00000000 :BAN00033: 33 0.403006 0.485143 1.96449704 :BAN00034: 34 0.427714 0.515612 1.74937653 :BAN00035: 35 0.441808 0.567811 0.27608364 :BAN00036: 36 0.465431 0.631820 0.01004279 :BAN00037: 37 0.529123 0.673312 0.00000000 :BAN00038: 38 0.534051 0.737272 0.00000000 :BAN00039: 39 0.675710 0.800617 0.00000000 :BAN00040: 40 0.727983 0.839266 0.00000000 :BAN00041: 41 0.789182 0.889427 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2222 0.0310 2.1342 4.3331 0.0000 1.2487 1.2982 1.1671 2.5082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3979 0.2525 6.1438 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.037964 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2785 1.5003 0.2532 0.0646 0.3719 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.687997 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279675 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2644 0.2857 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.782166 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726541931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9921027031 = 26.2752035507 sum_i Sigma_oo(i)*n(i)/2= 82.5552196342 *n/2= 82.4906451441 :EORB -0.661273599934 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318344265 Ry :2S 001: 2S -59.244649246 Ry :2PP001: 2P* -50.946649785 Ry :2P 001: 2P -50.029245185 Ry :3S 001: 3S -5.913900319 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.382 0.000 0.000 261.382 :1S 002: 1S -860.156965584 Ry :2S 002: 2S -108.289659048 Ry :2PP002: 2P* -96.646167779 Ry :2P 002: 2P -93.958889472 Ry :3S 002: 3S -13.047744149 Ry :3PP002: 3P* -9.136753409 Ry :3P 002: 3P -8.767741118 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255972979 Ry :2S 003: 2S -29.454433212 Ry :2PP003: 2P* -23.783675301 Ry :2P 003: 2P -23.512605885 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008051 0.000000 14883.073269 14889.081321 :RTO002: 2 39.347583 0.000000 34991.529087 35030.876671 :RTO003: 3 61.081703 0.000000 6037.130510 6098.212213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000530 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001050 :DIS : CHARGE DISTANCE ( 0.0001050 for atom 3 spin 1) 0.0000696 :BIG check (qbig,qrms,qtot) 0.350D-04 0.510D-04 0.696D-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 10.01619 DISTAN 0.0000240 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000316 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.2578 Expected 0.1599 Next 0.8488 All 0.1428 :INFO : Bounds 0.200D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.861 RED 0.258 PRED 0.160 NEXT 0.849 :INFO : DMIXM and Projections 0.118D+00 0.849D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.669D-04 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.302D-03 |PRATT|= 0.183D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294138 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901330 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.983907 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.257 0.000 0.000 -83.257 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.257 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.257000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 1.98087 *10**21 V / m**2 V20 TOT/SRF= 1.71548 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99043 0.00000 0.00000 -0.99043 0.00000 0.00000 0.00000 -0.99043 0.00000 0.00000 -0.99043 0.00000 0.00000 0.00000 1.98087 0.00000 0.00000 1.98087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.67759 *10**21 V / m**2 V20 TOT/SRF= 2.31886 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33879 0.00000 0.00000 -1.33879 0.00000 0.00000 0.00000 -1.33879 0.00000 0.00000 -1.33879 0.00000 0.00000 0.00000 2.67759 0.00000 0.00000 2.67759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.82471 *10**21 V / m**2 V20 TOT/SRF= -0.71422 -0.04075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41235 0.00000 0.00000 0.41235 0.00000 0.00000 0.00000 0.41235 0.00000 0.00000 0.41235 0.00000 0.00000 0.00000 -0.82471 0.00000 0.00000 -0.82471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.872 0.000 0.000 -344.872 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938003E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938003E-02 :DEN : DENSITY INTEGRALS = -6541.708225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08503 -0.08503 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74722 -0.08503 -0.66219 v5,v5c,v5x -0.74722 -0.08503 -0.66219 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251488 -3.4251488 -3.4186692 -3.4186572 -3.4186572 :EIG00006: -3.4172319 -2.4782737 -2.0548572 -2.0548572 -2.0547370 :EIG00011: -2.0547370 -2.0546831 -2.0538174 -2.0533871 -2.0533498 :EIG00016: -2.0525438 -2.0522841 -1.0825836 -1.0825836 -1.0813362 :EIG00021: -0.3961966 -0.2535373 0.0990670 0.2383569 0.2510234 :EIG00026: 0.2510234 0.3007501 0.3413257 0.3413257 0.4098185 :EIG00031: 0.4167629 0.4628981 0.4818189 0.4818189 0.5103373 :EIG00036: 0.6163006 0.6657513 0.6657513 0.7163372 0.7707199 :EIG00041: 0.8423966 0.8548071 0.8590746 0.8877460 0.8877460 :EIG00046: 0.9090824 1.1133199 1.1964738 1.1964738 1.2129823 :EIG00051: 1.2539147 1.2539147 1.4579285 1.4732352 1.4738527 :EIG00056: 1.4738527 1.4877042 1.5587199 1.6444185 1.6868882 :EIG00061: 1.8240904 1.8338948 1.8985417 1.8985417 1.9211255 :EIG00066: 1.9211255 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251023 0.282412 2.00000000 :BAN00027: 27 0.263150 0.309378 2.00000000 :BAN00028: 28 0.294302 0.341326 2.00000000 :BAN00029: 29 0.314172 0.374280 2.00000000 :BAN00030: 30 0.349238 0.414372 2.00000000 :BAN00031: 31 0.353612 0.463022 2.00000000 :BAN00032: 32 0.396268 0.470898 2.00000000 :BAN00033: 33 0.403009 0.485147 1.96449906 :BAN00034: 34 0.427718 0.515617 1.74936629 :BAN00035: 35 0.441812 0.567814 0.27609564 :BAN00036: 36 0.465436 0.631817 0.01003901 :BAN00037: 37 0.529125 0.673315 0.00000000 :BAN00038: 38 0.534054 0.737275 0.00000000 :BAN00039: 39 0.675713 0.800615 0.00000000 :BAN00040: 40 0.727979 0.839265 0.00000000 :BAN00041: 41 0.789181 0.889422 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2955 1.1697 2.5107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.095685 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691323 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.627427 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280144 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775916 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724841646 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318341801 Ry :2S 001: 2S -59.244646594 Ry :2PP001: 2P* -50.946647154 Ry :2P 001: 2P -50.029242552 Ry :3S 001: 3S -5.913897225 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.506 0.000 0.000 261.506 :1S 002: 1S -860.156942925 Ry :2S 002: 2S -108.289639663 Ry :2PP002: 2P* -96.646147850 Ry :2P 002: 2P -93.958869614 Ry :3S 002: 3S -13.047730254 Ry :3PP002: 3P* -9.136739580 Ry :3P 002: 3P -8.767727392 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255958837 Ry :2S 003: 2S -29.454430937 Ry :2PP003: 2P* -23.783671803 Ry :2P 003: 2P -23.512602467 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008062 0.000000 14883.073055 14889.081117 :RTO002: 2 39.350352 0.000000 34991.528842 35030.879193 :RTO003: 3 61.082759 0.000000 6037.130326 6098.213085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902906 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294138 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901330 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003127 :DIS : CHARGE DISTANCE ( 0.0005956 for atom 1 spin 1) 0.0003566 :BIG check (qbig,qrms,qtot) 0.199D-03 0.291D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01618 DISTAN 0.0001766 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003300 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 9.0281 Expected 0.8488 Next 0.0862 All 10.0807 :INFO : Bounds 0.589D-01 0.200D+00 0.116D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.795 RED 9.028 PRED 0.849 NEXT 0.086 :INFO : DMIXM and Projections 0.589D-01 0.862D-01 :DIRP : |BROYD|= 0.654D-04 |PRATT|= 0.243D-03 ANGLE= 101.1 DEGREES :DIRB : |BROYD|= 0.191D-03 |PRATT|= 0.920D-03 ANGLE= 108.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901262 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988435 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.366 0.000 0.000 -83.366 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.366 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.366000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 1.98049 *10**21 V / m**2 V20 TOT/SRF= 1.71515 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99024 0.00000 0.00000 -0.99024 0.00000 0.00000 0.00000 -0.99024 0.00000 0.00000 -0.99024 0.00000 0.00000 0.00000 1.98049 0.00000 0.00000 1.98049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.67855 *10**21 V / m**2 V20 TOT/SRF= 2.31969 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33928 0.00000 0.00000 -1.33928 0.00000 0.00000 0.00000 -1.33928 0.00000 0.00000 -1.33928 0.00000 0.00000 0.00000 2.67855 0.00000 0.00000 2.67855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.82439 *10**21 V / m**2 V20 TOT/SRF= -0.71394 -0.04074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41219 0.00000 0.00000 0.41219 0.00000 0.00000 0.00000 0.41219 0.00000 0.00000 0.41219 0.00000 0.00000 0.00000 -0.82439 0.00000 0.00000 -0.82439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.803 0.000 0.000 -344.803 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340194E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340194E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937432E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937432E-02 :DEN : DENSITY INTEGRALS = -6541.707666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08502 -0.08502 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74722 -0.08502 -0.66219 v5,v5c,v5x -0.74722 -0.08502 -0.66219 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251519 -3.4251519 -3.4186762 -3.4186603 -3.4186603 :EIG00006: -3.4172389 -2.4782693 -2.0548624 -2.0548624 -2.0547423 :EIG00011: -2.0547423 -2.0546886 -2.0538229 -2.0533919 -2.0533545 :EIG00016: -2.0525486 -2.0522888 -1.0825788 -1.0825788 -1.0813325 :EIG00021: -0.3961979 -0.2535390 0.0990655 0.2383557 0.2510206 :EIG00026: 0.2510206 0.3007483 0.3413235 0.3413235 0.4098142 :EIG00031: 0.4167582 0.4628960 0.4818161 0.4818161 0.5103349 :EIG00036: 0.6163026 0.6657490 0.6657490 0.7163378 0.7707176 :EIG00041: 0.8424011 0.8548065 0.8590771 0.8877494 0.8877494 :EIG00046: 0.9090807 1.1133210 1.1964731 1.1964731 1.2129806 :EIG00051: 1.2539148 1.2539148 1.4579282 1.4732352 1.4738525 :EIG00056: 1.4738525 1.4877048 1.5587195 1.6444185 1.6868889 :EIG00061: 1.8240914 1.8338958 1.8985430 1.8985430 1.9211264 :EIG00066: 1.9211264 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251021 0.282411 2.00000000 :BAN00027: 27 0.263149 0.309376 2.00000000 :BAN00028: 28 0.294301 0.341324 2.00000000 :BAN00029: 29 0.314170 0.374277 2.00000000 :BAN00030: 30 0.349235 0.414367 2.00000000 :BAN00031: 31 0.353609 0.463020 2.00000000 :BAN00032: 32 0.396265 0.470897 2.00000000 :BAN00033: 33 0.403006 0.485143 1.96450246 :BAN00034: 34 0.427714 0.515613 1.74938156 :BAN00035: 35 0.441807 0.567811 0.27609610 :BAN00036: 36 0.465433 0.631818 0.01003794 :BAN00037: 37 0.529122 0.673313 0.00000000 :BAN00038: 38 0.534050 0.737273 0.00000000 :BAN00039: 39 0.675711 0.800616 0.00000000 :BAN00040: 40 0.727981 0.839266 0.00000000 :BAN00041: 41 0.789181 0.889425 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2213 0.0310 2.1342 4.3332 0.0000 1.2453 1.2955 1.1697 2.5107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.094360 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691325 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.627268 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725026744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318343811 Ry :2S 001: 2S -59.244650812 Ry :2PP001: 2P* -50.946651112 Ry :2P 001: 2P -50.029246532 Ry :3S 001: 3S -5.913901761 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.474 0.000 0.000 261.474 :1S 002: 1S -860.156952860 Ry :2S 002: 2S -108.289647406 Ry :2PP002: 2P* -96.646155934 Ry :2P 002: 2P -93.958877654 Ry :3S 002: 3S -13.047735595 Ry :3PP002: 3P* -9.136744907 Ry :3P 002: 3P -8.767732684 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255969130 Ry :2S 003: 2S -29.454432275 Ry :2PP003: 2P* -23.783674044 Ry :2P 003: 2P -23.512604650 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008064 0.000000 14883.073144 14889.081208 :RTO002: 2 39.350434 0.000000 34991.528979 35030.879412 :RTO003: 3 61.082731 0.000000 6037.130450 6098.213181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0781751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901262 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005716 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001464 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003032 :DIS : CHARGE DISTANCE ( 0.0005716 for atom 1 spin 1) 0.0003478 :BIG check (qbig,qrms,qtot) 0.191D-03 0.281D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01618 DISTAN 0.0001774 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003293 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 1.0012 Expected 0.0862 Next 0.0474 All 0.9984 :INFO : Bounds 0.590D-01 0.200D+00 0.211D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.678 RED 1.001 PRED 0.086 NEXT 0.047 :INFO : DMIXM and Projections 0.590D-01 0.474D-01 :DIRP : |BROYD|= 0.187D-03 |PRATT|= 0.238D-03 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.649D-03 |PRATT|= 0.918D-03 ANGLE= 70.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294248 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.329 0.000 0.000 -83.329 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.329 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.329000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 1.98087 *10**21 V / m**2 V20 TOT/SRF= 1.71548 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99043 0.00000 0.00000 -0.99043 0.00000 0.00000 0.00000 -0.99043 0.00000 0.00000 -0.99043 0.00000 0.00000 0.00000 1.98087 0.00000 0.00000 1.98087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.67604 *10**21 V / m**2 V20 TOT/SRF= 2.31752 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33802 0.00000 0.00000 -1.33802 0.00000 0.00000 0.00000 -1.33802 0.00000 0.00000 -1.33802 0.00000 0.00000 0.00000 2.67604 0.00000 0.00000 2.67604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82554 *10**21 V / m**2 V20 TOT/SRF= -0.71494 -0.04077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41277 0.00000 0.00000 0.41277 0.00000 0.00000 0.00000 0.41277 0.00000 0.00000 0.41277 0.00000 0.00000 0.00000 -0.82554 0.00000 0.00000 -0.82554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.027 0.000 0.000 -345.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154760E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154760E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939023E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939023E-02 :DEN : DENSITY INTEGRALS = -6541.708274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74722 -0.08504 -0.66218 v5,v5c,v5x -0.74722 -0.08504 -0.66218 :VZERY:v0,v0c,v0x -1.76204 -0.99547 -0.76657 v5,v5c,v5x -1.76204 -0.99547 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251579 -3.4251579 -3.4186664 -3.4186664 -3.4186636 :EIG00006: -3.4172263 -2.4782750 -2.0548534 -2.0548534 -2.0547333 :EIG00011: -2.0547333 -2.0546790 -2.0538133 -2.0533843 -2.0533470 :EIG00016: -2.0525411 -2.0522814 -1.0825867 -1.0825867 -1.0813364 :EIG00021: -0.3961951 -0.2535359 0.0990680 0.2383537 0.2510247 :EIG00026: 0.2510247 0.3007440 0.3413267 0.3413267 0.4098210 :EIG00031: 0.4167659 0.4628891 0.4818193 0.4818193 0.5103280 :EIG00036: 0.6162965 0.6657505 0.6657505 0.7163362 0.7707199 :EIG00041: 0.8423903 0.8548046 0.8590721 0.8877427 0.8877427 :EIG00046: 0.9090841 1.1133198 1.1964740 1.1964740 1.2129828 :EIG00051: 1.2539137 1.2539137 1.4579295 1.4732353 1.4738517 :EIG00056: 1.4738517 1.4877026 1.5587185 1.6444169 1.6868878 :EIG00061: 1.8240900 1.8338952 1.8985391 1.8985391 1.9211255 :EIG00066: 1.9211255 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251025 0.282410 2.00000000 :BAN00027: 27 0.263148 0.309372 2.00000000 :BAN00028: 28 0.294301 0.341327 2.00000000 :BAN00029: 29 0.314169 0.374276 2.00000000 :BAN00030: 30 0.349236 0.414375 2.00000000 :BAN00031: 31 0.353613 0.463013 2.00000000 :BAN00032: 32 0.396266 0.470896 2.00000000 :BAN00033: 33 0.403008 0.485147 1.96450060 :BAN00034: 34 0.427718 0.515619 1.74935007 :BAN00035: 35 0.441812 0.567813 0.27611289 :BAN00036: 36 0.465436 0.631813 0.01003645 :BAN00037: 37 0.529122 0.673314 0.00000000 :BAN00038: 38 0.534050 0.737273 0.00000000 :BAN00039: 39 0.675713 0.800613 0.00000000 :BAN00040: 40 0.727975 0.839262 0.00000000 :BAN00041: 41 0.789178 0.889419 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2956 1.1697 2.5107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.100392 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.627999 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775973 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724852224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318364852 Ry :2S 001: 2S -59.244665082 Ry :2PP001: 2P* -50.946666413 Ry :2P 001: 2P -50.029261739 Ry :3S 001: 3S -5.913902027 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.583 0.000 0.000 261.583 :1S 002: 1S -860.156934563 Ry :2S 002: 2S -108.289633610 Ry :2PP002: 2P* -96.646141420 Ry :2P 002: 2P -93.958863233 Ry :3S 002: 3S -13.047726744 Ry :3PP002: 3P* -9.136736064 Ry :3P 002: 3P -8.767723904 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255913195 Ry :2S 003: 2S -29.454408647 Ry :2PP003: 2P* -23.783647022 Ry :2P 003: 2P -23.512577845 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008018 0.000000 14883.073240 14889.081258 :RTO002: 2 39.350245 0.000000 34991.528677 35030.878922 :RTO003: 3 61.082684 0.000000 6037.130006 6098.212689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902789 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294248 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005940 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001248 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003193 :DIS : CHARGE DISTANCE ( 0.0005940 for atom 1 spin 1) 0.0003514 :BIG check (qbig,qrms,qtot) 0.198D-03 0.290D-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 10.01616 DISTAN 0.0001756 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003253 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.9890 Expected 0.0474 Next 0.0482 All 0.9879 :INFO : Bounds 0.597D-01 0.200D+00 0.207D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 4.566 RED 0.989 PRED 0.047 NEXT 0.048 :INFO : DMIXM and Projections 0.597D-01 0.482D-01 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.233D-03 ANGLE= 100.0 DEGREES :DIRB : |BROYD|= 0.640D-04 |PRATT|= 0.917D-03 ANGLE= 81.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901354 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988436 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.444 0.000 0.000 -83.444 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.444 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 1.98137 *10**21 V / m**2 V20 TOT/SRF= 1.71592 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99068 0.00000 0.00000 -0.99068 0.00000 0.00000 0.00000 -0.99068 0.00000 0.00000 -0.99068 0.00000 0.00000 0.00000 1.98137 0.00000 0.00000 1.98137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.67587 *10**21 V / m**2 V20 TOT/SRF= 2.31737 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33793 0.00000 0.00000 -1.33793 0.00000 0.00000 0.00000 -1.33793 0.00000 0.00000 -1.33793 0.00000 0.00000 0.00000 2.67587 0.00000 0.00000 2.67587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82560 *10**21 V / m**2 V20 TOT/SRF= -0.71499 -0.04077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41280 0.00000 0.00000 0.41280 0.00000 0.00000 0.00000 0.41280 0.00000 0.00000 0.41280 0.00000 0.00000 0.00000 -0.82560 0.00000 0.00000 -0.82560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.985 0.000 0.000 -344.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154847E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154847E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939047E-02 :DEN : DENSITY INTEGRALS = -6541.708024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74722 -0.08504 -0.66218 v5,v5c,v5x -0.74722 -0.08504 -0.66218 :VZERY:v0,v0c,v0x -1.76204 -0.99547 -0.76657 v5,v5c,v5x -1.76204 -0.99547 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251588 -3.4251588 -3.4186673 -3.4186673 -3.4186635 :EIG00006: -3.4172262 -2.4782741 -2.0548564 -2.0548564 -2.0547363 :EIG00011: -2.0547363 -2.0546820 -2.0538162 -2.0533873 -2.0533500 :EIG00016: -2.0525441 -2.0522844 -1.0825862 -1.0825862 -1.0813353 :EIG00021: -0.3961956 -0.2535366 0.0990674 0.2383535 0.2510247 :EIG00026: 0.2510247 0.3007438 0.3413266 0.3413266 0.4098208 :EIG00031: 0.4167660 0.4628884 0.4818194 0.4818194 0.5103273 :EIG00036: 0.6162959 0.6657496 0.6657496 0.7163360 0.7707189 :EIG00041: 0.8423900 0.8548044 0.8590722 0.8877431 0.8877431 :EIG00046: 0.9090843 1.1133200 1.1964736 1.1964736 1.2129819 :EIG00051: 1.2539134 1.2539134 1.4579296 1.4732350 1.4738513 :EIG00056: 1.4738513 1.4877024 1.5587184 1.6444167 1.6868876 :EIG00061: 1.8240904 1.8338957 1.8985389 1.8985389 1.9211258 :EIG00066: 1.9211258 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251025 0.282409 2.00000000 :BAN00027: 27 0.263148 0.309372 2.00000000 :BAN00028: 28 0.294301 0.341327 2.00000000 :BAN00029: 29 0.314169 0.374276 2.00000000 :BAN00030: 30 0.349236 0.414375 2.00000000 :BAN00031: 31 0.353613 0.463013 2.00000000 :BAN00032: 32 0.396265 0.470896 2.00000000 :BAN00033: 33 0.403008 0.485147 1.96449938 :BAN00034: 34 0.427718 0.515618 1.74934915 :BAN00035: 35 0.441812 0.567812 0.27611349 :BAN00036: 36 0.465435 0.631813 0.01003798 :BAN00037: 37 0.529121 0.673313 0.00000000 :BAN00038: 38 0.534050 0.737272 0.00000000 :BAN00039: 39 0.675712 0.800613 0.00000000 :BAN00040: 40 0.727974 0.839262 0.00000000 :BAN00041: 41 0.789178 0.889419 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129474 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2956 1.1697 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.100685 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.627953 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2860 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775991 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724920036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318369844 Ry :2S 001: 2S -59.244668822 Ry :2PP001: 2P* -50.946670353 Ry :2P 001: 2P -50.029265661 Ry :3S 001: 3S -5.913902721 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.555 0.000 0.000 261.555 :1S 002: 1S -860.156939159 Ry :2S 002: 2S -108.289637876 Ry :2PP002: 2P* -96.646145748 Ry :2P 002: 2P -93.958867552 Ry :3S 002: 3S -13.047729882 Ry :3PP002: 3P* -9.136739179 Ry :3P 002: 3P -8.767726992 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255907502 Ry :2S 003: 2S -29.454405173 Ry :2PP003: 2P* -23.783643306 Ry :2P 003: 2P -23.512574145 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008005 0.000000 14883.073321 14889.081326 :RTO002: 2 39.350282 0.000000 34991.528708 35030.878989 :RTO003: 3 61.082667 0.000000 6037.129979 6098.212646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902825 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901354 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003182 :DIS : CHARGE DISTANCE ( 0.0005979 for atom 1 spin 1) 0.0003544 :BIG check (qbig,qrms,qtot) 0.199D-03 0.291D-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 10.01615 DISTAN 0.0001761 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003251 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 1.0010 Expected 0.0482 Next 0.0455 All 0.9997 :INFO : Bounds 0.597D-01 0.200D+00 0.220D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 4.464 RED 1.001 PRED 0.048 NEXT 0.045 :INFO : DMIXM and Projections 0.597D-01 0.455D-01 :DIRP : |BROYD|= 0.631D-04 |PRATT|= 0.229D-03 ANGLE= 93.7 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.915D-03 ANGLE= 120.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988435 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.430 0.000 0.000 -83.430 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.430 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.430000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 1.98060 *10**21 V / m**2 V20 TOT/SRF= 1.71525 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99030 0.00000 0.00000 -0.99030 0.00000 0.00000 0.00000 -0.99030 0.00000 0.00000 -0.99030 0.00000 0.00000 0.00000 1.98060 0.00000 0.00000 1.98060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.67610 *10**21 V / m**2 V20 TOT/SRF= 2.31757 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33805 0.00000 0.00000 -1.33805 0.00000 0.00000 0.00000 -1.33805 0.00000 0.00000 -1.33805 0.00000 0.00000 0.00000 2.67610 0.00000 0.00000 2.67610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82542 *10**21 V / m**2 V20 TOT/SRF= -0.71483 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41271 0.00000 0.00000 0.41271 0.00000 0.00000 0.00000 0.41271 0.00000 0.00000 0.41271 0.00000 0.00000 0.00000 -0.82542 0.00000 0.00000 -0.82542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.122 0.000 0.000 -345.122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339589E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938834E-02 :DEN : DENSITY INTEGRALS = -6541.708528 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74722 -0.08504 -0.66218 v5,v5c,v5x -0.74722 -0.08504 -0.66218 :VZERY:v0,v0c,v0x -1.76204 -0.99547 -0.76657 v5,v5c,v5x -1.76204 -0.99547 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251579 -3.4251579 -3.4186664 -3.4186664 -3.4186619 :EIG00006: -3.4172246 -2.4782775 -2.0548504 -2.0548504 -2.0547303 :EIG00011: -2.0547303 -2.0546760 -2.0538103 -2.0533814 -2.0533440 :EIG00016: -2.0525381 -2.0522784 -1.0825892 -1.0825892 -1.0813390 :EIG00021: -0.3961941 -0.2535349 0.0990688 0.2383545 0.2510258 :EIG00026: 0.2510258 0.3007445 0.3413278 0.3413278 0.4098220 :EIG00031: 0.4167671 0.4628893 0.4818202 0.4818202 0.5103279 :EIG00036: 0.6162944 0.6657509 0.6657509 0.7163361 0.7707206 :EIG00041: 0.8423882 0.8548051 0.8590702 0.8877410 0.8877410 :EIG00046: 0.9090851 1.1133195 1.1964748 1.1964748 1.2129832 :EIG00051: 1.2539141 1.2539141 1.4579297 1.4732357 1.4738518 :EIG00056: 1.4738518 1.4877028 1.5587188 1.6444168 1.6868858 :EIG00061: 1.8240904 1.8338954 1.8985388 1.8985388 1.9211253 :EIG00066: 1.9211253 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251026 0.282410 2.00000000 :BAN00027: 27 0.263149 0.309373 2.00000000 :BAN00028: 28 0.294302 0.341328 2.00000000 :BAN00029: 29 0.314170 0.374276 2.00000000 :BAN00030: 30 0.349237 0.414376 2.00000000 :BAN00031: 31 0.353614 0.463014 2.00000000 :BAN00032: 32 0.396266 0.470897 2.00000000 :BAN00033: 33 0.403009 0.485148 1.96450017 :BAN00034: 34 0.427719 0.515620 1.74934788 :BAN00035: 35 0.441813 0.567814 0.27611610 :BAN00036: 36 0.465437 0.631811 0.01003586 :BAN00037: 37 0.529122 0.673314 0.00000000 :BAN00038: 38 0.534051 0.737273 0.00000000 :BAN00039: 39 0.675713 0.800612 0.00000000 :BAN00040: 40 0.727973 0.839261 0.00000000 :BAN00041: 41 0.789178 0.889418 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2956 1.1697 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.100927 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.628062 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2861 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775969 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724781090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318362175 Ry :2S 001: 2S -59.244664784 Ry :2PP001: 2P* -50.946665849 Ry :2P 001: 2P -50.029261199 Ry :3S 001: 3S -5.913901568 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.651 0.000 0.000 261.651 :1S 002: 1S -860.156928917 Ry :2S 002: 2S -108.289628173 Ry :2PP002: 2P* -96.646135899 Ry :2P 002: 2P -93.958857722 Ry :3S 002: 3S -13.047723594 Ry :3PP002: 3P* -9.136732940 Ry :3P 002: 3P -8.767720828 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255911782 Ry :2S 003: 2S -29.454408680 Ry :2PP003: 2P* -23.783646864 Ry :2P 003: 2P -23.512577699 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008006 0.000000 14883.073312 14889.081319 :RTO002: 2 39.350216 0.000000 34991.528607 35030.878823 :RTO003: 3 61.082693 0.000000 6037.129993 6098.212686 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902770 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003291 :DIS : CHARGE DISTANCE ( 0.0005990 for atom 1 spin 1) 0.0003550 :BIG check (qbig,qrms,qtot) 0.200D-03 0.293D-03 0.355D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01616 DISTAN 0.0001761 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003272 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 1.0032 Expected 0.0455 Next 0.0448 All 1.0061 :INFO : Bounds 0.594D-01 0.200D+00 0.223D+01 0.594D-01 :DIRM : MEMORY 8/8 RESCALE 4.371 RED 1.003 PRED 0.045 NEXT 0.045 :INFO : DMIXM and Projections 0.594D-01 0.448D-01 :DIRP : |BROYD|= 0.189D-04 |PRATT|= 0.223D-03 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.507D-04 |PRATT|= 0.914D-03 ANGLE= 126.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988435 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.471 0.000 0.000 -83.471 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.471 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.471000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 1.97998 *10**21 V / m**2 V20 TOT/SRF= 1.71471 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98999 0.00000 0.00000 -0.98999 0.00000 0.00000 0.00000 -0.98999 0.00000 0.00000 -0.98999 0.00000 0.00000 0.00000 1.97998 0.00000 0.00000 1.97998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.67636 *10**21 V / m**2 V20 TOT/SRF= 2.31780 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33818 0.00000 0.00000 -1.33818 0.00000 0.00000 0.00000 -1.33818 0.00000 0.00000 -1.33818 0.00000 0.00000 0.00000 2.67636 0.00000 0.00000 2.67636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82536 *10**21 V / m**2 V20 TOT/SRF= -0.71478 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41268 0.00000 0.00000 0.41268 0.00000 0.00000 0.00000 0.41268 0.00000 0.00000 0.41268 0.00000 0.00000 0.00000 -0.82536 0.00000 0.00000 -0.82536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.138 0.000 0.000 -345.138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339681E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339681E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938753E-02 :DEN : DENSITY INTEGRALS = -6541.708548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74722 -0.08504 -0.66218 v5,v5c,v5x -0.74722 -0.08504 -0.66218 :VZERY:v0,v0c,v0x -1.76204 -0.99547 -0.76657 v5,v5c,v5x -1.76204 -0.99547 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251578 -3.4251578 -3.4186663 -3.4186663 -3.4186612 :EIG00006: -3.4172239 -2.4782775 -2.0548506 -2.0548506 -2.0547305 :EIG00011: -2.0547305 -2.0546762 -2.0538105 -2.0533815 -2.0533441 :EIG00016: -2.0525383 -2.0522785 -1.0825891 -1.0825891 -1.0813391 :EIG00021: -0.3961939 -0.2535348 0.0990689 0.2383547 0.2510260 :EIG00026: 0.2510260 0.3007446 0.3413280 0.3413280 0.4098223 :EIG00031: 0.4167676 0.4628894 0.4818205 0.4818205 0.5103279 :EIG00036: 0.6162942 0.6657511 0.6657511 0.7163362 0.7707207 :EIG00041: 0.8423883 0.8548053 0.8590701 0.8877411 0.8877411 :EIG00046: 0.9090854 1.1133196 1.1964750 1.1964750 1.2129833 :EIG00051: 1.2539142 1.2539142 1.4579298 1.4732358 1.4738519 :EIG00056: 1.4738519 1.4877030 1.5587190 1.6444168 1.6868856 :EIG00061: 1.8240907 1.8338956 1.8985389 1.8985389 1.9211255 :EIG00066: 1.9211255 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251026 0.282411 2.00000000 :BAN00027: 27 0.263149 0.309373 2.00000000 :BAN00028: 28 0.294302 0.341328 2.00000000 :BAN00029: 29 0.314170 0.374277 2.00000000 :BAN00030: 30 0.349237 0.414376 2.00000000 :BAN00031: 31 0.353614 0.463014 2.00000000 :BAN00032: 32 0.396267 0.470897 2.00000000 :BAN00033: 33 0.403009 0.485148 1.96449993 :BAN00034: 34 0.427719 0.515620 1.74934731 :BAN00035: 35 0.441813 0.567814 0.27611659 :BAN00036: 36 0.465437 0.631811 0.01003618 :BAN00037: 37 0.529123 0.673314 0.00000000 :BAN00038: 38 0.534051 0.737273 0.00000000 :BAN00039: 39 0.675713 0.800612 0.00000000 :BAN00040: 40 0.727973 0.839261 0.00000000 :BAN00041: 41 0.789178 0.889418 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2956 1.1697 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.101119 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.628049 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2861 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775964 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724774640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318359996 Ry :2S 001: 2S -59.244663746 Ry :2PP001: 2P* -50.946664667 Ry :2P 001: 2P -50.029260030 Ry :3S 001: 3S -5.913901285 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.665 0.000 0.000 261.665 :1S 002: 1S -860.156929897 Ry :2S 002: 2S -108.289628719 Ry :2PP002: 2P* -96.646136511 Ry :2P 002: 2P -93.958858327 Ry :3S 002: 3S -13.047723781 Ry :3PP002: 3P* -9.136733129 Ry :3P 002: 3P -8.767721013 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255911993 Ry :2S 003: 2S -29.454408348 Ry :2PP003: 2P* -23.783646572 Ry :2P 003: 2P -23.512577405 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008004 0.000000 14883.073302 14889.081306 :RTO002: 2 39.350221 0.000000 34991.528623 35030.878844 :RTO003: 3 61.082690 0.000000 6037.129999 6098.212689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001250 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003313 :DIS : CHARGE DISTANCE ( 0.0006000 for atom 1 spin 1) 0.0003563 :BIG check (qbig,qrms,qtot) 0.200D-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 10.01616 DISTAN 0.0001763 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003280 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 1.0019 Expected 0.0448 Next 0.0445 All 1.0024 :INFO : Bounds 0.592D-01 0.200D+00 0.225D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 4.283 RED 1.002 PRED 0.045 NEXT 0.045 :INFO : DMIXM and Projections 0.592D-01 0.445D-01 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.218D-03 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.159D-04 |PRATT|= 0.913D-03 ANGLE= 84.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988435 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.473 0.000 0.000 -83.473 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.473 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.473000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 1.98009 *10**21 V / m**2 V20 TOT/SRF= 1.71481 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99005 0.00000 0.00000 -0.99005 0.00000 0.00000 0.00000 -0.99005 0.00000 0.00000 -0.99005 0.00000 0.00000 0.00000 1.98009 0.00000 0.00000 1.98009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.67624 *10**21 V / m**2 V20 TOT/SRF= 2.31769 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33812 0.00000 0.00000 -1.33812 0.00000 0.00000 0.00000 -1.33812 0.00000 0.00000 -1.33812 0.00000 0.00000 0.00000 2.67624 0.00000 0.00000 2.67624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82529 *10**21 V / m**2 V20 TOT/SRF= -0.71472 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41264 0.00000 0.00000 0.41264 0.00000 0.00000 0.00000 0.41264 0.00000 0.00000 0.41264 0.00000 0.00000 0.00000 -0.82529 0.00000 0.00000 -0.82529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.153 0.000 0.000 -345.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339684E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938652E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938652E-02 :DEN : DENSITY INTEGRALS = -6541.708534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74722 -0.08504 -0.66218 v5,v5c,v5x -0.74722 -0.08504 -0.66218 :VZERY:v0,v0c,v0x -1.76205 -0.99547 -0.76657 v5,v5c,v5x -1.76205 -0.99547 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251579 -3.4251579 -3.4186664 -3.4186664 -3.4186611 :EIG00006: -3.4172238 -2.4782772 -2.0548510 -2.0548510 -2.0547309 :EIG00011: -2.0547309 -2.0546766 -2.0538109 -2.0533819 -2.0533446 :EIG00016: -2.0525387 -2.0522790 -1.0825888 -1.0825888 -1.0813389 :EIG00021: -0.3961941 -0.2535350 0.0990689 0.2383546 0.2510260 :EIG00026: 0.2510260 0.3007445 0.3413279 0.3413279 0.4098223 :EIG00031: 0.4167676 0.4628893 0.4818205 0.4818205 0.5103278 :EIG00036: 0.6162943 0.6657510 0.6657510 0.7163362 0.7707205 :EIG00041: 0.8423886 0.8548052 0.8590702 0.8877413 0.8877413 :EIG00046: 0.9090854 1.1133197 1.1964749 1.1964749 1.2129832 :EIG00051: 1.2539142 1.2539142 1.4579297 1.4732358 1.4738519 :EIG00056: 1.4738519 1.4877030 1.5587189 1.6444168 1.6868855 :EIG00061: 1.8240907 1.8338956 1.8985389 1.8985389 1.9211255 :EIG00066: 1.9211255 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251026 0.282410 2.00000000 :BAN00027: 27 0.263149 0.309373 2.00000000 :BAN00028: 28 0.294302 0.341328 2.00000000 :BAN00029: 29 0.314170 0.374276 2.00000000 :BAN00030: 30 0.349237 0.414376 2.00000000 :BAN00031: 31 0.353614 0.463014 2.00000000 :BAN00032: 32 0.396267 0.470897 2.00000000 :BAN00033: 33 0.403009 0.485148 1.96449994 :BAN00034: 34 0.427719 0.515620 1.74934721 :BAN00035: 35 0.441813 0.567814 0.27611648 :BAN00036: 36 0.465437 0.631811 0.01003637 :BAN00037: 37 0.529123 0.673314 0.00000000 :BAN00038: 38 0.534051 0.737273 0.00000000 :BAN00039: 39 0.675713 0.800612 0.00000000 :BAN00040: 40 0.727973 0.839261 0.00000000 :BAN00041: 41 0.789178 0.889418 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2956 1.1697 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.101157 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.628046 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2861 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775960 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724783716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318359137 Ry :2S 001: 2S -59.244663359 Ry :2PP001: 2P* -50.946664219 Ry :2P 001: 2P -50.029259587 Ry :3S 001: 3S -5.913901313 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.675 0.000 0.000 261.675 :1S 002: 1S -860.156930564 Ry :2S 002: 2S -108.289629272 Ry :2PP002: 2P* -96.646137080 Ry :2P 002: 2P -93.958858893 Ry :3S 002: 3S -13.047724234 Ry :3PP002: 3P* -9.136733578 Ry :3P 002: 3P -8.767721460 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255911622 Ry :2S 003: 2S -29.454407919 Ry :2PP003: 2P* -23.783646143 Ry :2P 003: 2P -23.512576976 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008004 0.000000 14883.073319 14889.081324 :RTO002: 2 39.350227 0.000000 34991.528625 35030.878853 :RTO003: 3 61.082688 0.000000 6037.130002 6098.212690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902782 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001254 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003311 :DIS : CHARGE DISTANCE ( 0.0005999 for atom 1 spin 1) 0.0003563 :BIG check (qbig,qrms,qtot) 0.200D-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 10.01616 DISTAN 0.0001761 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003280 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.9995 Expected 0.0445 Next 0.0446 All 0.9999 :INFO : Bounds 0.592D-01 0.200D+00 0.224D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 4.180 RED 0.999 PRED 0.045 NEXT 0.045 :INFO : DMIXM and Projections 0.592D-01 0.446D-01 :DIRP : |BROYD|= 0.454D-04 |PRATT|= 0.212D-03 ANGLE= 117.2 DEGREES :DIRB : |BROYD|= 0.759D-04 |PRATT|= 0.912D-03 ANGLE= 121.6 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811545 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988434 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.478 0.000 0.000 -83.478 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.478 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 1.97917 *10**21 V / m**2 V20 TOT/SRF= 1.71401 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98959 0.00000 0.00000 -0.98959 0.00000 0.00000 0.00000 -0.98959 0.00000 0.00000 -0.98959 0.00000 0.00000 0.00000 1.97917 0.00000 0.00000 1.97917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.67688 *10**21 V / m**2 V20 TOT/SRF= 2.31825 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33844 0.00000 0.00000 -1.33844 0.00000 0.00000 0.00000 -1.33844 0.00000 0.00000 -1.33844 0.00000 0.00000 0.00000 2.67688 0.00000 0.00000 2.67688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82552 *10**21 V / m**2 V20 TOT/SRF= -0.71492 -0.04077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41276 0.00000 0.00000 0.41276 0.00000 0.00000 0.00000 0.41276 0.00000 0.00000 0.41276 0.00000 0.00000 0.00000 -0.82552 0.00000 0.00000 -0.82552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.104 0.000 0.000 -345.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939029E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939029E-02 :DEN : DENSITY INTEGRALS = -6541.708580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74722 -0.08504 -0.66218 v5,v5c,v5x -0.74722 -0.08504 -0.66218 :VZERY:v0,v0c,v0x -1.76204 -0.99547 -0.76657 v5,v5c,v5x -1.76204 -0.99547 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251574 -3.4251574 -3.4186660 -3.4186660 -3.4186605 :EIG00006: -3.4172233 -2.4782779 -2.0548501 -2.0548501 -2.0547300 :EIG00011: -2.0547300 -2.0546757 -2.0538100 -2.0533808 -2.0533435 :EIG00016: -2.0525376 -2.0522779 -1.0825897 -1.0825897 -1.0813395 :EIG00021: -0.3961935 -0.2535343 0.0990692 0.2383551 0.2510265 :EIG00026: 0.2510265 0.3007449 0.3413284 0.3413284 0.4098227 :EIG00031: 0.4167680 0.4628898 0.4818209 0.4818209 0.5103282 :EIG00036: 0.6162943 0.6657513 0.6657513 0.7163364 0.7707211 :EIG00041: 0.8423876 0.8548055 0.8590700 0.8877407 0.8877407 :EIG00046: 0.9090857 1.1133195 1.1964752 1.1964752 1.2129834 :EIG00051: 1.2539143 1.2539143 1.4579301 1.4732359 1.4738519 :EIG00056: 1.4738519 1.4877032 1.5587191 1.6444171 1.6868860 :EIG00061: 1.8240906 1.8338959 1.8985390 1.8985390 1.9211255 :EIG00066: 1.9211255 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251026 0.282411 2.00000000 :BAN00027: 27 0.263149 0.309373 2.00000000 :BAN00028: 28 0.294302 0.341328 2.00000000 :BAN00029: 29 0.314171 0.374277 2.00000000 :BAN00030: 30 0.349237 0.414377 2.00000000 :BAN00031: 31 0.353615 0.463014 2.00000000 :BAN00032: 32 0.396267 0.470897 2.00000000 :BAN00033: 33 0.403010 0.485149 1.96449982 :BAN00034: 34 0.427720 0.515621 1.74934684 :BAN00035: 35 0.441814 0.567814 0.27611705 :BAN00036: 36 0.465437 0.631811 0.01003628 :BAN00037: 37 0.529123 0.673315 0.00000000 :BAN00038: 38 0.534051 0.737274 0.00000000 :BAN00039: 39 0.675714 0.800612 0.00000000 :BAN00040: 40 0.727973 0.839261 0.00000000 :BAN00041: 41 0.789178 0.889418 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2956 1.1697 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.101222 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.628050 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280163 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2861 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775970 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724750812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318361178 Ry :2S 001: 2S -59.244663979 Ry :2PP001: 2P* -50.946665019 Ry :2P 001: 2P -50.029260371 Ry :3S 001: 3S -5.913900848 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.640 0.000 0.000 261.640 :1S 002: 1S -860.156929558 Ry :2S 002: 2S -108.289628426 Ry :2PP002: 2P* -96.646136226 Ry :2P 002: 2P -93.958858040 Ry :3S 002: 3S -13.047723178 Ry :3PP002: 3P* -9.136732531 Ry :3P 002: 3P -8.767720413 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255911340 Ry :2S 003: 2S -29.454408326 Ry :2PP003: 2P* -23.783646491 Ry :2P 003: 2P -23.512577328 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008003 0.000000 14883.073228 14889.081231 :RTO002: 2 39.350209 0.000000 34991.528636 35030.878845 :RTO003: 3 61.082691 0.000000 6037.129983 6098.212674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285704 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902770 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811545 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003326 :DIS : CHARGE DISTANCE ( 0.0006016 for atom 1 spin 1) 0.0003572 :BIG check (qbig,qrms,qtot) 0.201D-03 0.294D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01615 DISTAN 0.0001771 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003289 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 1.0043 Expected 0.0446 Next 0.0402 All 1.0031 :INFO : Bounds 0.591D-01 0.200D+00 0.249D+01 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 4.080 RED 1.004 PRED 0.045 NEXT 0.040 :INFO : DMIXM and Projections 0.591D-01 0.402D-01 :DIRP : |BROYD|= 0.763D-04 |PRATT|= 0.208D-03 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.291D-03 |PRATT|= 0.911D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988434 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.464 0.000 0.000 -83.464 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.464 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.464000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 1.97922 *10**21 V / m**2 V20 TOT/SRF= 1.71406 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98961 0.00000 0.00000 -0.98961 0.00000 0.00000 0.00000 -0.98961 0.00000 0.00000 -0.98961 0.00000 0.00000 0.00000 1.97922 0.00000 0.00000 1.97922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.67720 *10**21 V / m**2 V20 TOT/SRF= 2.31852 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33860 0.00000 0.00000 -1.33860 0.00000 0.00000 0.00000 -1.33860 0.00000 0.00000 -1.33860 0.00000 0.00000 0.00000 2.67720 0.00000 0.00000 2.67720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37877E+00 :EFG003: EFG = -0.82553 *10**21 V / m**2 V20 TOT/SRF= -0.71493 -0.04076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41277 0.00000 0.00000 0.41277 0.00000 0.00000 0.00000 0.41277 0.00000 0.00000 0.41277 0.00000 0.00000 0.00000 -0.82553 0.00000 0.00000 -0.82553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.069 0.000 0.000 -345.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938762E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938762E-02 :DEN : DENSITY INTEGRALS = -6541.708495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08504 -0.08504 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99548 -0.99548 :VZERO:v0,v0c,v0x -0.74723 -0.08504 -0.66218 v5,v5c,v5x -0.74723 -0.08504 -0.66218 :VZERY:v0,v0c,v0x -1.76205 -0.99548 -0.76657 v5,v5c,v5x -1.76205 -0.99548 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251581 -3.4251581 -3.4186667 -3.4186667 -3.4186635 :EIG00006: -3.4172262 -2.4782803 -2.0548487 -2.0548487 -2.0547285 :EIG00011: -2.0547285 -2.0546744 -2.0538087 -2.0533791 -2.0533418 :EIG00016: -2.0525359 -2.0522762 -1.0825918 -1.0825918 -1.0813419 :EIG00021: -0.3961926 -0.2535335 0.0990692 0.2383557 0.2510263 :EIG00026: 0.2510263 0.3007460 0.3413288 0.3413288 0.4098209 :EIG00031: 0.4167661 0.4628896 0.4818205 0.4818205 0.5103286 :EIG00036: 0.6162928 0.6657505 0.6657505 0.7163366 0.7707210 :EIG00041: 0.8423863 0.8548056 0.8590684 0.8877398 0.8877398 :EIG00046: 0.9090858 1.1133189 1.1964761 1.1964761 1.2129829 :EIG00051: 1.2539149 1.2539149 1.4579299 1.4732368 1.4738519 :EIG00056: 1.4738519 1.4877033 1.5587199 1.6444169 1.6868838 :EIG00061: 1.8240906 1.8338957 1.8985392 1.8985392 1.9211254 :EIG00066: 1.9211254 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251026 0.282411 2.00000000 :BAN00027: 27 0.263150 0.309374 2.00000000 :BAN00028: 28 0.294303 0.341329 2.00000000 :BAN00029: 29 0.314171 0.374277 2.00000000 :BAN00030: 30 0.349238 0.414375 2.00000000 :BAN00031: 31 0.353615 0.463014 2.00000000 :BAN00032: 32 0.396266 0.470896 2.00000000 :BAN00033: 33 0.403009 0.485148 1.96449831 :BAN00034: 34 0.427718 0.515619 1.74935015 :BAN00035: 35 0.441812 0.567813 0.27611787 :BAN00036: 36 0.465437 0.631810 0.01003367 :BAN00037: 37 0.529122 0.673314 0.00000000 :BAN00038: 38 0.534051 0.737274 0.00000000 :BAN00039: 39 0.675713 0.800612 0.00000000 :BAN00040: 40 0.727972 0.839261 0.00000000 :BAN00041: 41 0.789177 0.889417 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2212 0.0310 2.1342 4.3332 0.0000 1.2453 1.2956 1.1697 2.5107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2524 6.1429 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 2.100570 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0539 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5003 0.2532 0.0646 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.627966 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4712 5.8188 -1.0818 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2861 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.775971 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724756452 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318360703 Ry :2S 001: 2S -59.244665910 Ry :2PP001: 2P* -50.946666669 Ry :2P 001: 2P -50.029262045 Ry :3S 001: 3S -5.913902483 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.622 0.000 0.000 261.622 :1S 002: 1S -860.156928874 Ry :2S 002: 2S -108.289626675 Ry :2PP002: 2P* -96.646134612 Ry :2P 002: 2P -93.958856409 Ry :3S 002: 3S -13.047721633 Ry :3PP002: 3P* -9.136731004 Ry :3P 002: 3P -8.767718903 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255928214 Ry :2S 003: 2S -29.454416275 Ry :2PP003: 2P* -23.783655352 Ry :2P 003: 2P -23.512586132 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007991 0.000000 14883.073320 14889.081311 :RTO002: 2 39.350196 0.000000 34991.528645 35030.878841 :RTO003: 3 61.082719 0.000000 6037.130084 6098.212803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0782164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003356 :DIS : CHARGE DISTANCE ( 0.0005946 for atom 1 spin 1) 0.0003540 :BIG check (qbig,qrms,qtot) 0.198D-03 0.292D-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 10.01617 DISTAN 0.0001747 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003233 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9846 Expected 0.0402 Next 0.5480 All 0.9830 :INFO : Bounds 0.601D-01 0.200D+00 0.182D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 4.171 RED 0.985 PRED 0.040 NEXT 0.548 :INFO : DMIXM and Projections 0.601D-01 0.548D+00 :DIRP : |BROYD|= 0.252D-02 |PRATT|= 0.213D-03 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.112D-01 |PRATT|= 0.912D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902226 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988436 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.447 0.000 0.000 -83.447 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.447 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 2.03529 *10**21 V / m**2 V20 TOT/SRF= 1.76261 -0.02474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01764 0.00000 0.00000 -1.01764 0.00000 0.00000 0.00000 -1.01764 0.00000 0.00000 -1.01764 0.00000 0.00000 0.00000 2.03529 0.00000 0.00000 2.03529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64686 *10**21 V / m**2 V20 TOT/SRF= 2.29224 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32343 0.00000 0.00000 -1.32343 0.00000 0.00000 0.00000 -1.32343 0.00000 0.00000 -1.32343 0.00000 0.00000 0.00000 2.64686 0.00000 0.00000 2.64686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82649 *10**21 V / m**2 V20 TOT/SRF= -0.71576 -0.04074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41324 0.00000 0.00000 0.41324 0.00000 0.00000 0.00000 0.41324 0.00000 0.00000 0.41324 0.00000 0.00000 0.00000 -0.82649 0.00000 0.00000 -0.82649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.281 0.000 0.000 -345.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933787E-02 :DEN : DENSITY INTEGRALS = -6541.703877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08498 -0.08498 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74718 -0.08498 -0.66220 v5,v5c,v5x -0.74718 -0.08498 -0.66220 :VZERY:v0,v0c,v0x -1.76207 -0.99553 -0.76654 v5,v5c,v5x -1.76207 -0.99553 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252310 -3.4252310 -3.4188174 -3.4187398 -3.4187398 :EIG00006: -3.4173803 -2.4782545 -2.0548254 -2.0548254 -2.0547053 :EIG00011: -2.0547053 -2.0546497 -2.0537840 -2.0533609 -2.0533235 :EIG00016: -2.0525173 -2.0522576 -1.0825612 -1.0825612 -1.0813143 :EIG00021: -0.3962067 -0.2535466 0.0990522 0.2383065 0.2509633 :EIG00026: 0.2509633 0.3006983 0.3412815 0.3412815 0.4097292 :EIG00031: 0.4166522 0.4628148 0.4817511 0.4817511 0.5102809 :EIG00036: 0.6163183 0.6657207 0.6657207 0.7163289 0.7707019 :EIG00041: 0.8424305 0.8547622 0.8590932 0.8877623 0.8877623 :EIG00046: 0.9090331 1.1133092 1.1964640 1.1964640 1.2129756 :EIG00051: 1.2539091 1.2539091 1.4579076 1.4732389 1.4738444 :EIG00056: 1.4738444 1.4876827 1.5587098 1.6444034 1.6868935 :EIG00061: 1.8240615 1.8338603 1.8985404 1.8985404 1.9211103 :EIG00066: 1.9211103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250963 0.282393 2.00000000 :BAN00027: 27 0.263107 0.309324 2.00000000 :BAN00028: 28 0.294268 0.341282 2.00000000 :BAN00029: 29 0.314129 0.374213 2.00000000 :BAN00030: 30 0.349173 0.414264 2.00000000 :BAN00031: 31 0.353535 0.462939 2.00000000 :BAN00032: 32 0.396198 0.470881 2.00000000 :BAN00033: 33 0.402912 0.485075 1.96454355 :BAN00034: 34 0.427637 0.515555 1.74946938 :BAN00035: 35 0.441712 0.567760 0.27607288 :BAN00036: 36 0.465408 0.631823 0.00990385 :BAN00037: 37 0.529048 0.673284 0.00000000 :BAN00038: 38 0.533978 0.737249 0.00000000 :BAN00039: 39 0.675697 0.800597 0.00000000 :BAN00040: 40 0.727990 0.839265 0.00000000 :BAN00041: 41 0.789180 0.889435 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4674 6.2219 0.0310 2.1342 4.3332 0.0000 1.2456 1.2956 1.1696 2.5112 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3980 0.2523 6.1435 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.075232 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4925 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4412 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2789 1.5001 0.2532 0.0646 0.3721 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.629884 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279929 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2646 0.2859 0.3347 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.775921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726765761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9552050667 = 26.2701740051 sum_i Sigma_oo(i)*n(i)/2= 82.5237014523 *n/2= 82.4939750071 :EORB -0.667186933792 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318480812 Ry :2S 001: 2S -59.244777908 Ry :2PP001: 2P* -50.946779500 Ry :2P 001: 2P -50.029374805 Ry :3S 001: 3S -5.914003697 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.510 0.000 0.000 261.510 :1S 002: 1S -860.156879075 Ry :2S 002: 2S -108.289584863 Ry :2PP002: 2P* -96.646091226 Ry :2P 002: 2P -93.958813227 Ry :3S 002: 3S -13.047698857 Ry :3PP002: 3P* -9.136708258 Ry :3P 002: 3P -8.767696450 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256160704 Ry :2S 003: 2S -29.454514536 Ry :2PP003: 2P* -23.783768333 Ry :2P 003: 2P -23.512698204 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008261 0.000000 14883.076110 14889.084372 :RTO002: 2 39.349627 0.000000 34991.527753 35030.877380 :RTO003: 3 61.082899 0.000000 6037.131636 6098.214535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0774401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900986 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902226 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001450 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002313 :DIS : CHARGE DISTANCE ( 0.0002791 for atom 1 spin 1) 0.0002159 :BIG check (qbig,qrms,qtot) 0.930D-04 0.159D-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 10.01690 DISTAN 0.0000903 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0001668 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.5163 Expected 0.5480 Next 0.9978 All 0.5160 :INFO : Bounds 0.116D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 0.516 PRED 0.548 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.184D-03 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.819D-03 |PRATT|= 0.785D-03 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902093 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.988602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.771 0.000 0.000 -83.771 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.771 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.03243 *10**21 V / m**2 V20 TOT/SRF= 1.76013 -0.02477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01621 0.00000 0.00000 -1.01621 0.00000 0.00000 0.00000 -1.01621 0.00000 0.00000 -1.01621 0.00000 0.00000 0.00000 2.03243 0.00000 0.00000 2.03243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64475 *10**21 V / m**2 V20 TOT/SRF= 2.29042 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32238 0.00000 0.00000 -1.32238 0.00000 0.00000 0.00000 -1.32238 0.00000 0.00000 -1.32238 0.00000 0.00000 0.00000 2.64475 0.00000 0.00000 2.64475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82580 *10**21 V / m**2 V20 TOT/SRF= -0.71516 -0.04070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41290 0.00000 0.00000 0.41290 0.00000 0.00000 0.00000 0.41290 0.00000 0.00000 0.41290 0.00000 0.00000 0.00000 -0.82580 0.00000 0.00000 -0.82580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.368 0.000 0.000 -346.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332785E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933461E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933461E-02 :DEN : DENSITY INTEGRALS = -6541.704173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08494 -0.08494 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74715 -0.08494 -0.66220 v5,v5c,v5x -0.74715 -0.08494 -0.66220 :VZERY:v0,v0c,v0x -1.76207 -0.99553 -0.76654 v5,v5c,v5x -1.76207 -0.99553 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252361 -3.4252361 -3.4188284 -3.4187448 -3.4187448 :EIG00006: -3.4173912 -2.4782172 -2.0548358 -2.0548358 -2.0547157 :EIG00011: -2.0547157 -2.0546598 -2.0537941 -2.0533723 -2.0533350 :EIG00016: -2.0525287 -2.0522690 -1.0825234 -1.0825234 -1.0812835 :EIG00021: -0.3962151 -0.2535555 0.0990532 0.2382969 0.2509526 :EIG00026: 0.2509526 0.3006860 0.3412703 0.3412703 0.4097239 :EIG00031: 0.4166410 0.4628073 0.4817421 0.4817421 0.5102736 :EIG00036: 0.6163399 0.6657233 0.6657233 0.7163285 0.7707015 :EIG00041: 0.8424629 0.8547567 0.8591154 0.8877816 0.8877816 :EIG00046: 0.9090229 1.1133162 1.1964599 1.1964599 1.2129817 :EIG00051: 1.2539084 1.2539084 1.4579057 1.4732341 1.4738473 :EIG00056: 1.4738473 1.4876820 1.5587056 1.6444039 1.6869163 :EIG00061: 1.8240582 1.8338606 1.8985453 1.8985453 1.9211122 :EIG00066: 1.9211122 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250953 0.282391 2.00000000 :BAN00027: 27 0.263097 0.309312 2.00000000 :BAN00028: 28 0.294263 0.341270 2.00000000 :BAN00029: 29 0.314119 0.374202 2.00000000 :BAN00030: 30 0.349161 0.414254 2.00000000 :BAN00031: 31 0.353521 0.462931 2.00000000 :BAN00032: 32 0.396192 0.470884 2.00000000 :BAN00033: 33 0.402901 0.485066 1.96456616 :BAN00034: 34 0.427631 0.515553 1.74948571 :BAN00035: 35 0.441702 0.567757 0.27605633 :BAN00036: 36 0.465407 0.631843 0.00989180 :BAN00037: 37 0.529041 0.673287 0.00000000 :BAN00038: 38 0.533971 0.737248 0.00000000 :BAN00039: 39 0.675698 0.800603 0.00000000 :BAN00040: 40 0.728010 0.839276 0.00000000 :BAN00041: 41 0.789191 0.889453 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2203 0.0310 2.1343 4.3332 0.0000 1.2481 1.2989 1.1675 2.5058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2181 0.3981 0.2527 6.1419 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.099889 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4925 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.5007 0.2532 0.0645 0.3724 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.662564 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280435 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0531 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2863 0.3350 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772168 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724494136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318458403 Ry :2S 001: 2S -59.244763270 Ry :2PP001: 2P* -50.946763620 Ry :2P 001: 2P -50.029359040 Ry :3S 001: 3S -5.914009602 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.180 0.000 0.000 262.180 :1S 002: 1S -860.156897070 Ry :2S 002: 2S -108.289601160 Ry :2PP002: 2P* -96.646107881 Ry :2P 002: 2P -93.958829834 Ry :3S 002: 3S -13.047709944 Ry :3PP002: 3P* -9.136719309 Ry :3P 002: 3P -8.767707407 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256069902 Ry :2S 003: 2S -29.454449207 Ry :2PP003: 2P* -23.783700195 Ry :2P 003: 2P -23.512630243 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010771 0.000000 14883.075326 14889.086097 :RTO002: 2 39.351461 0.000000 34991.527938 35030.879399 :RTO003: 3 61.083572 0.000000 6037.131326 6098.214898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1278809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906678 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902093 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004436 :DIS : CHARGE DISTANCE ( 0.0010422 for atom 1 spin 1) 0.0006727 :BIG check (qbig,qrms,qtot) 0.347D-03 0.521D-03 0.673D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01684 DISTAN 0.0001701 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0003372 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 1.9539 Expected 0.9978 Next 0.4014 All 2.0140 :INFO : Bounds 0.501D-01 0.200D+00 0.249D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 1.954 PRED 0.998 NEXT 0.401 :INFO : DMIXM and Projections 0.501D-01 0.401D+00 :DIRP : |BROYD|= 0.336D-03 |PRATT|= 0.174D-03 ANGLE= 47.0 DEGREES :DIRB : |BROYD|= 0.147D-02 |PRATT|= 0.790D-03 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902119 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987152 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 84.188 0.000 0.000 -84.188 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.188 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.188000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.02735 *10**21 V / m**2 V20 TOT/SRF= 1.75573 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01367 0.00000 0.00000 -1.01367 0.00000 0.00000 0.00000 -1.01367 0.00000 0.00000 -1.01367 0.00000 0.00000 0.00000 2.02735 0.00000 0.00000 2.02735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64890 *10**21 V / m**2 V20 TOT/SRF= 2.29401 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32445 0.00000 0.00000 -1.32445 0.00000 0.00000 0.00000 -1.32445 0.00000 0.00000 -1.32445 0.00000 0.00000 0.00000 2.64890 0.00000 0.00000 2.64890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82577 *10**21 V / m**2 V20 TOT/SRF= -0.71513 -0.04070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41288 0.00000 0.00000 0.41288 0.00000 0.00000 0.00000 0.41288 0.00000 0.00000 0.41288 0.00000 0.00000 0.00000 -0.82577 0.00000 0.00000 -0.82577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.346 0.000 0.000 -346.346 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933968E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933968E-02 :DEN : DENSITY INTEGRALS = -6541.703775 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08494 -0.08494 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74715 -0.08494 -0.66220 v5,v5c,v5x -0.74715 -0.08494 -0.66220 :VZERY:v0,v0c,v0x -1.76207 -0.99553 -0.76654 v5,v5c,v5x -1.76207 -0.99553 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252545 -3.4252545 -3.4188369 -3.4187633 -3.4187633 :EIG00006: -3.4173997 -2.4782159 -2.0548299 -2.0548299 -2.0547098 :EIG00011: -2.0547098 -2.0546541 -2.0537884 -2.0533658 -2.0533284 :EIG00016: -2.0525222 -2.0522625 -1.0825227 -1.0825227 -1.0812821 :EIG00021: -0.3962129 -0.2535528 0.0990533 0.2382909 0.2509479 :EIG00026: 0.2509479 0.3006710 0.3412675 0.3412675 0.4097186 :EIG00031: 0.4166347 0.4627922 0.4817351 0.4817351 0.5102540 :EIG00036: 0.6163407 0.6657197 0.6657197 0.7163304 0.7707009 :EIG00041: 0.8424622 0.8547540 0.8591158 0.8877813 0.8877813 :EIG00046: 0.9090214 1.1133169 1.1964595 1.1964595 1.2129816 :EIG00051: 1.2539083 1.2539083 1.4579079 1.4732347 1.4738455 :EIG00056: 1.4738455 1.4876834 1.5587017 1.6444031 1.6869174 :EIG00061: 1.8240606 1.8338627 1.8985451 1.8985451 1.9211124 :EIG00066: 1.9211124 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250948 0.282389 2.00000000 :BAN00027: 27 0.263093 0.309297 2.00000000 :BAN00028: 28 0.294259 0.341268 2.00000000 :BAN00029: 29 0.314112 0.374189 2.00000000 :BAN00030: 30 0.349151 0.414247 2.00000000 :BAN00031: 31 0.353515 0.462916 2.00000000 :BAN00032: 32 0.396183 0.470882 2.00000000 :BAN00033: 33 0.402891 0.485058 1.96457865 :BAN00034: 34 0.427622 0.515549 1.74948262 :BAN00035: 35 0.441692 0.567751 0.27606567 :BAN00036: 36 0.465404 0.631843 0.00987306 :BAN00037: 37 0.529029 0.673283 0.00000000 :BAN00038: 38 0.533958 0.737246 0.00000000 :BAN00039: 39 0.675697 0.800601 0.00000000 :BAN00040: 40 0.728009 0.839274 0.00000000 :BAN00041: 41 0.789191 0.889453 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56699 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2204 0.0310 2.1343 4.3332 0.0000 1.2481 1.2989 1.1676 2.5058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2181 0.3981 0.2527 6.1420 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.102653 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4925 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.5007 0.2532 0.0645 0.3724 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663297 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280418 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0531 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2863 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772194 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724688437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318487649 Ry :2S 001: 2S -59.244790322 Ry :2PP001: 2P* -50.946791141 Ry :2P 001: 2P -50.029386516 Ry :3S 001: 3S -5.914025532 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.180 0.000 0.000 262.180 :1S 002: 1S -860.156889246 Ry :2S 002: 2S -108.289594034 Ry :2PP002: 2P* -96.646100658 Ry :2P 002: 2P -93.958822625 Ry :3S 002: 3S -13.047703638 Ry :3PP002: 3P* -9.136713033 Ry :3P 002: 3P -8.767701154 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256046713 Ry :2S 003: 2S -29.454437567 Ry :2PP003: 2P* -23.783687298 Ry :2P 003: 2P -23.512617423 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010770 0.000000 14883.075371 14889.086141 :RTO002: 2 39.351295 0.000000 34991.527926 35030.879220 :RTO003: 3 61.083499 0.000000 6037.131197 6098.214695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0784487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906336 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902119 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004338 :DIS : CHARGE DISTANCE ( 0.0009979 for atom 1 spin 1) 0.0006402 :BIG check (qbig,qrms,qtot) 0.333D-03 0.498D-03 0.640D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01677 DISTAN 0.0001572 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0003065 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.9167 Expected 0.4014 Next 0.4383 All 0.9097 :INFO : Bounds 0.551D-01 0.200D+00 0.228D+00 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.195 RED 0.917 PRED 0.401 NEXT 0.438 :INFO : DMIXM and Projections 0.551D-01 0.438D+00 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.177D-03 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.854D-03 |PRATT|= 0.790D-03 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.166 0.000 0.000 -84.166 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.166 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.166000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.02502 *10**21 V / m**2 V20 TOT/SRF= 1.75372 -0.02479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01251 0.00000 0.00000 -1.01251 0.00000 0.00000 0.00000 -1.01251 0.00000 0.00000 -1.01251 0.00000 0.00000 0.00000 2.02502 0.00000 0.00000 2.02502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.65090 *10**21 V / m**2 V20 TOT/SRF= 2.29575 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32545 0.00000 0.00000 -1.32545 0.00000 0.00000 0.00000 -1.32545 0.00000 0.00000 -1.32545 0.00000 0.00000 0.00000 2.65090 0.00000 0.00000 2.65090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82565 *10**21 V / m**2 V20 TOT/SRF= -0.71504 -0.04070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41283 0.00000 0.00000 0.41283 0.00000 0.00000 0.00000 0.41283 0.00000 0.00000 0.41283 0.00000 0.00000 0.00000 -0.82565 0.00000 0.00000 -0.82565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.490 0.000 0.000 -346.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333922E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333922E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934130E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934130E-02 :DEN : DENSITY INTEGRALS = -6541.703515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08494 -0.08494 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74714 -0.08494 -0.66220 v5,v5c,v5x -0.74714 -0.08494 -0.66220 :VZERY:v0,v0c,v0x -1.76207 -0.99552 -0.76655 v5,v5c,v5x -1.76207 -0.99552 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252689 -3.4252689 -3.4188473 -3.4187777 -3.4187777 :EIG00006: -3.4174102 -2.4782089 -2.0548265 -2.0548265 -2.0547064 :EIG00011: -2.0547064 -2.0546507 -2.0537850 -2.0533621 -2.0533248 :EIG00016: -2.0525186 -2.0522589 -1.0825159 -1.0825159 -1.0812759 :EIG00021: -0.3962128 -0.2535525 0.0990531 0.2382845 0.2509418 :EIG00026: 0.2509418 0.3006582 0.3412631 0.3412631 0.4097124 :EIG00031: 0.4166266 0.4627797 0.4817276 0.4817276 0.5102389 :EIG00036: 0.6163450 0.6657171 0.6657171 0.7163315 0.7707002 :EIG00041: 0.8424675 0.8547506 0.8591200 0.8877846 0.8877846 :EIG00046: 0.9090178 1.1133182 1.1964584 1.1964584 1.2129824 :EIG00051: 1.2539081 1.2539081 1.4579088 1.4732344 1.4738445 :EIG00056: 1.4738445 1.4876840 1.5586982 1.6444024 1.6869217 :EIG00061: 1.8240611 1.8338635 1.8985456 1.8985456 1.9211125 :EIG00066: 1.9211125 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250942 0.282387 2.00000000 :BAN00027: 27 0.263088 0.309285 2.00000000 :BAN00028: 28 0.294256 0.341263 2.00000000 :BAN00029: 29 0.314105 0.374177 2.00000000 :BAN00030: 30 0.349142 0.414239 2.00000000 :BAN00031: 31 0.353507 0.462904 2.00000000 :BAN00032: 32 0.396175 0.470880 2.00000000 :BAN00033: 33 0.402881 0.485051 1.96459133 :BAN00034: 34 0.427614 0.515545 1.74948494 :BAN00035: 35 0.441681 0.567746 0.27606795 :BAN00036: 36 0.465401 0.631847 0.00985578 :BAN00037: 37 0.529018 0.673281 0.00000000 :BAN00038: 38 0.533947 0.737244 0.00000000 :BAN00039: 39 0.675697 0.800601 0.00000000 :BAN00040: 40 0.728012 0.839274 0.00000000 :BAN00041: 41 0.789193 0.889456 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2205 0.0310 2.1343 4.3332 0.0000 1.2481 1.2989 1.1676 2.5059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2181 0.3981 0.2527 6.1421 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.103601 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4925 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2790 1.5006 0.2532 0.0645 0.3724 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.663967 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280390 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0531 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2862 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772190 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724882234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318505451 Ry :2S 001: 2S -59.244807807 Ry :2PP001: 2P* -50.946808742 Ry :2P 001: 2P -50.029404106 Ry :3S 001: 3S -5.914038980 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.271 0.000 0.000 262.271 :1S 002: 1S -860.156884588 Ry :2S 002: 2S -108.289589935 Ry :2PP002: 2P* -96.646096483 Ry :2P 002: 2P -93.958818460 Ry :3S 002: 3S -13.047700013 Ry :3PP002: 3P* -9.136709425 Ry :3P 002: 3P -8.767697558 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256022813 Ry :2S 003: 2S -29.454422226 Ry :2PP003: 2P* -23.783671024 Ry :2P 003: 2P -23.512601208 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010799 0.000000 14883.075348 14889.086147 :RTO002: 2 39.351181 0.000000 34991.527911 35030.879092 :RTO003: 3 61.083395 0.000000 6037.131099 6098.214495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1280659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2803904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004135 :DIS : CHARGE DISTANCE ( 0.0009513 for atom 1 spin 1) 0.0006067 :BIG check (qbig,qrms,qtot) 0.317D-03 0.473D-03 0.607D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01673 DISTAN 0.0001484 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002862 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.9389 Expected 0.4383 Next 0.1684 All 0.9343 :INFO : Bounds 0.590D-01 0.200D+00 0.594D+00 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.205 RED 0.939 PRED 0.438 NEXT 0.168 :INFO : DMIXM and Projections 0.590D-01 0.168D+00 :DIRP : |BROYD|= 0.747D-03 |PRATT|= 0.179D-03 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.791D-03 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.219 0.000 0.000 -84.219 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.219 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.219000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45098E+00 :EFG001: EFG = 2.02569 *10**21 V / m**2 V20 TOT/SRF= 1.75430 -0.02489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01284 0.00000 0.00000 -1.01284 0.00000 0.00000 0.00000 -1.01284 0.00000 0.00000 -1.01284 0.00000 0.00000 0.00000 2.02569 0.00000 0.00000 2.02569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64554 *10**21 V / m**2 V20 TOT/SRF= 2.29110 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32277 0.00000 0.00000 -1.32277 0.00000 0.00000 0.00000 -1.32277 0.00000 0.00000 -1.32277 0.00000 0.00000 0.00000 2.64554 0.00000 0.00000 2.64554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37895E+00 :EFG003: EFG = -0.82242 *10**21 V / m**2 V20 TOT/SRF= -0.71224 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41121 0.00000 0.00000 0.41121 0.00000 0.00000 0.00000 0.41121 0.00000 0.00000 0.41121 0.00000 0.00000 0.00000 -0.82242 0.00000 0.00000 -0.82242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.610 0.000 0.000 -350.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334913E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334913E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931743E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931743E-02 :DEN : DENSITY INTEGRALS = -6541.707107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08477 -0.08477 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74700 -0.08477 -0.66223 v5,v5c,v5x -0.74700 -0.08477 -0.66223 :VZERY:v0,v0c,v0x -1.76206 -0.99551 -0.76656 v5,v5c,v5x -1.76206 -0.99551 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252708 -3.4252708 -3.4188859 -3.4187790 -3.4187790 :EIG00006: -3.4174487 -2.4780596 -2.0548497 -2.0548497 -2.0547296 :EIG00011: -2.0547296 -2.0546725 -2.0538071 -2.0533898 -2.0533524 :EIG00016: -2.0525462 -2.0522865 -1.0823651 -1.0823651 -1.0811513 :EIG00021: -0.3962432 -0.2535832 0.0990592 0.2382540 0.2509013 :EIG00026: 0.2509013 0.3006187 0.3412204 0.3412204 0.4096961 :EIG00031: 0.4165874 0.4627675 0.4816946 0.4816946 0.5102243 :EIG00036: 0.6164312 0.6657325 0.6657325 0.7163308 0.7707059 :EIG00041: 0.8425974 0.8547345 0.8592104 0.8878626 0.8878626 :EIG00046: 0.9089770 1.1133450 1.1964436 1.1964436 1.2130100 :EIG00051: 1.2539060 1.2539060 1.4579054 1.4732140 1.4738546 :EIG00056: 1.4738546 1.4876843 1.5586835 1.6444048 1.6870112 :EIG00061: 1.8240469 1.8338630 1.8985653 1.8985653 1.9211196 :EIG00066: 1.9211196 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250901 0.282386 2.00000000 :BAN00027: 27 0.263057 0.309246 2.00000000 :BAN00028: 28 0.294238 0.341220 2.00000000 :BAN00029: 29 0.314073 0.374140 2.00000000 :BAN00030: 30 0.349098 0.414202 2.00000000 :BAN00031: 31 0.353454 0.462891 2.00000000 :BAN00032: 32 0.396159 0.470897 2.00000000 :BAN00033: 33 0.402847 0.485017 1.96467762 :BAN00034: 34 0.427596 0.515541 1.74954108 :BAN00035: 35 0.441647 0.567742 0.27597632 :BAN00036: 36 0.465401 0.631927 0.00980498 :BAN00037: 37 0.529001 0.673296 0.00000000 :BAN00038: 38 0.533928 0.737249 0.00000000 :BAN00039: 39 0.675704 0.800624 0.00000000 :BAN00040: 40 0.728095 0.839319 0.00000000 :BAN00041: 41 0.789238 0.889532 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56697 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2207 0.0310 2.1343 4.3332 0.0000 1.2482 1.2989 1.1675 2.5061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2526 6.1423 0.3934 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.090287 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4925 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5006 0.2531 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.667471 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2860 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771598 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725204215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318366315 Ry :2S 001: 2S -59.244706917 Ry :2PP001: 2P* -50.946701570 Ry :2P 001: 2P -50.029297519 Ry :3S 001: 3S -5.914047150 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.796 0.000 0.000 264.796 :1S 002: 1S -860.156922905 Ry :2S 002: 2S -108.289627010 Ry :2PP002: 2P* -96.646134023 Ry :2P 002: 2P -93.958855938 Ry :3S 002: 3S -13.047725353 Ry :3PP002: 3P* -9.136734657 Ry :3P 002: 3P -8.767722548 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255675379 Ry :2S 003: 2S -29.454169410 Ry :2PP003: 2P* -23.783407814 Ry :2P 003: 2P -23.512338653 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011456 0.000000 14883.072177 14889.083633 :RTO002: 2 39.351418 0.000000 34991.528192 35030.879610 :RTO003: 3 61.081876 0.000000 6037.129981 6098.211857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284203 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005974 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001716 :DIS : CHARGE DISTANCE ( 0.0005974 for atom 1 spin 1) 0.0004111 :BIG check (qbig,qrms,qtot) 0.199D-03 0.313D-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 10.01653 DISTAN 0.0001098 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002124 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 0.7412 Expected 0.1684 Next 0.1831 All 0.7421 :INFO : Bounds 0.794D-01 0.200D+00 0.546D+00 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 4.214 RED 0.741 PRED 0.168 NEXT 0.183 :INFO : DMIXM and Projections 0.794D-01 0.183D+00 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.179D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.889D-03 |PRATT|= 0.791D-03 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812164 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902101 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.814 0.000 0.000 -85.814 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.814 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.814000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45096E+00 :EFG001: EFG = 2.02632 *10**21 V / m**2 V20 TOT/SRF= 1.75485 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01316 0.00000 0.00000 -1.01316 0.00000 0.00000 0.00000 -1.01316 0.00000 0.00000 -1.01316 0.00000 0.00000 0.00000 2.02632 0.00000 0.00000 2.02632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64515 *10**21 V / m**2 V20 TOT/SRF= 2.29077 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32257 0.00000 0.00000 -1.32257 0.00000 0.00000 0.00000 -1.32257 0.00000 0.00000 -1.32257 0.00000 0.00000 0.00000 2.64515 0.00000 0.00000 2.64515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.82143 *10**21 V / m**2 V20 TOT/SRF= -0.71138 -0.04048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41072 0.00000 0.00000 0.41072 0.00000 0.00000 0.00000 0.41072 0.00000 0.00000 0.41072 0.00000 0.00000 0.00000 -0.82143 0.00000 0.00000 -0.82143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.180 0.000 0.000 -351.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931041E-02 :DEN : DENSITY INTEGRALS = -6541.708470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08474 -0.08474 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74698 -0.08474 -0.66224 v5,v5c,v5x -0.74698 -0.08474 -0.66224 :VZERY:v0,v0c,v0x -1.76206 -0.99550 -0.76656 v5,v5c,v5x -1.76206 -0.99550 -0.76656 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252675 -3.4252675 -3.4188994 -3.4187757 -3.4187757 :EIG00006: -3.4174622 -2.4780382 -2.0548423 -2.0548423 -2.0547223 :EIG00011: -2.0547223 -2.0546650 -2.0537995 -2.0533833 -2.0533460 :EIG00016: -2.0525396 -2.0522799 -1.0823428 -1.0823428 -1.0811347 :EIG00021: -0.3962451 -0.2535842 0.0990621 0.2382518 0.2508937 :EIG00026: 0.2508937 0.3006150 0.3412139 0.3412139 0.4096902 :EIG00031: 0.4165766 0.4627700 0.4816874 0.4816874 0.5102257 :EIG00036: 0.6164450 0.6657361 0.6657361 0.7163314 0.7707109 :EIG00041: 0.8426179 0.8547336 0.8592238 0.8878737 0.8878737 :EIG00046: 0.9089686 1.1133474 1.1964431 1.1964431 1.2130166 :EIG00051: 1.2539071 1.2539071 1.4579059 1.4732113 1.4738560 :EIG00056: 1.4738560 1.4876856 1.5586822 1.6444052 1.6870247 :EIG00061: 1.8240434 1.8338622 1.8985693 1.8985693 1.9211197 :EIG00066: 1.9211197 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250894 0.282389 2.00000000 :BAN00027: 27 0.263054 0.309242 2.00000000 :BAN00028: 28 0.294237 0.341214 2.00000000 :BAN00029: 29 0.314070 0.374135 2.00000000 :BAN00030: 30 0.349090 0.414191 2.00000000 :BAN00031: 31 0.353443 0.462894 2.00000000 :BAN00032: 32 0.396156 0.470901 2.00000000 :BAN00033: 33 0.402841 0.485010 1.96469510 :BAN00034: 34 0.427591 0.515540 1.74956268 :BAN00035: 35 0.441639 0.567742 0.27595657 :BAN00036: 36 0.465404 0.631940 0.00978564 :BAN00037: 37 0.528998 0.673300 0.00000000 :BAN00038: 38 0.533925 0.737253 0.00000000 :BAN00039: 39 0.675707 0.800627 0.00000000 :BAN00040: 40 0.728108 0.839327 0.00000000 :BAN00041: 41 0.789246 0.889543 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97387 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56696 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2208 0.0310 2.1344 4.3332 0.0000 1.2482 1.2989 1.1675 2.5062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3982 0.2526 6.1424 0.3934 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.084681 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4925 1.0204 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5006 0.2531 0.0645 0.3723 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.668232 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280061 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2860 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771467 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725037107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318332766 Ry :2S 001: 2S -59.244682988 Ry :2PP001: 2P* -50.946676104 Ry :2P 001: 2P -50.029272195 Ry :3S 001: 3S -5.914048272 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.165 0.000 0.000 265.165 :1S 002: 1S -860.156914994 Ry :2S 002: 2S -108.289619725 Ry :2PP002: 2P* -96.646126688 Ry :2P 002: 2P -93.958848610 Ry :3S 002: 3S -13.047717976 Ry :3PP002: 3P* -9.136727321 Ry :3P 002: 3P -8.767715224 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255628398 Ry :2S 003: 2S -29.454134505 Ry :2PP003: 2P* -23.783371578 Ry :2P 003: 2P -23.512302502 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011599 0.000000 14883.071440 14889.083038 :RTO002: 2 39.351290 0.000000 34991.528164 35030.879454 :RTO003: 3 61.081665 0.000000 6037.129837 6098.211502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905582 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812164 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902101 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003161 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001433 :DIS : CHARGE DISTANCE ( 0.0005254 for atom 1 spin 1) 0.0003652 :BIG check (qbig,qrms,qtot) 0.175D-03 0.278D-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 10.01651 DISTAN 0.0000991 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001931 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.9057 Expected 0.1831 Next 0.0902 All 0.9089 :INFO : Bounds 0.874D-01 0.200D+00 0.111D+01 0.874D-01 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 0.906 PRED 0.183 NEXT 0.090 :INFO : DMIXM and Projections 0.874D-01 0.902D-01 :DIRP : |BROYD|= 0.568D-03 |PRATT|= 0.178D-03 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.791D-03 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902731 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.015 0.000 0.000 -86.015 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.015 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.015000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 2.02563 *10**21 V / m**2 V20 TOT/SRF= 1.75425 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01282 0.00000 0.00000 -1.01282 0.00000 0.00000 0.00000 -1.01282 0.00000 0.00000 -1.01282 0.00000 0.00000 0.00000 2.02563 0.00000 0.00000 2.02563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.64979 *10**21 V / m**2 V20 TOT/SRF= 2.29478 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32489 0.00000 0.00000 -1.32489 0.00000 0.00000 0.00000 -1.32489 0.00000 0.00000 -1.32489 0.00000 0.00000 0.00000 2.64979 0.00000 0.00000 2.64979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81944 *10**21 V / m**2 V20 TOT/SRF= -0.70966 -0.04044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40972 0.00000 0.00000 0.40972 0.00000 0.00000 0.00000 0.40972 0.00000 0.00000 0.40972 0.00000 0.00000 0.00000 -0.81944 0.00000 0.00000 -0.81944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.624 0.000 0.000 -350.624 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929817E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929817E-02 :DEN : DENSITY INTEGRALS = -6541.710819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08472 -0.08472 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74697 -0.08472 -0.66225 v5,v5c,v5x -0.74697 -0.08472 -0.66225 :VZERY:v0,v0c,v0x -1.76207 -0.99551 -0.76657 v5,v5c,v5x -1.76207 -0.99551 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252749 -3.4252749 -3.4189454 -3.4187830 -3.4187830 :EIG00006: -3.4175082 -2.4780482 -2.0547917 -2.0547917 -2.0546716 :EIG00011: -2.0546716 -2.0546145 -2.0537490 -2.0533325 -2.0532951 :EIG00016: -2.0524885 -2.0522288 -1.0823496 -1.0823496 -1.0811475 :EIG00021: -0.3962312 -0.2535662 0.0990687 0.2382547 0.2508817 :EIG00026: 0.2508817 0.3006093 0.3412104 0.3412104 0.4096664 :EIG00031: 0.4165461 0.4627697 0.4816697 0.4816697 0.5102200 :EIG00036: 0.6164462 0.6657353 0.6657353 0.7163362 0.7707256 :EIG00041: 0.8426172 0.8547356 0.8592201 0.8878682 0.8878682 :EIG00046: 0.9089573 1.1133399 1.1964496 1.1964496 1.2130242 :EIG00051: 1.2539128 1.2539128 1.4579112 1.4732148 1.4738531 :EIG00056: 1.4738531 1.4876908 1.5586824 1.6444043 1.6870212 :EIG00061: 1.8240397 1.8338591 1.8985723 1.8985723 1.9211150 :EIG00066: 1.9211150 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250882 0.282397 2.00000000 :BAN00027: 27 0.263057 0.309235 2.00000000 :BAN00028: 28 0.294240 0.341210 2.00000000 :BAN00029: 29 0.314068 0.374122 2.00000000 :BAN00030: 30 0.349077 0.414162 2.00000000 :BAN00031: 31 0.353423 0.462894 2.00000000 :BAN00032: 32 0.396146 0.470903 2.00000000 :BAN00033: 33 0.402824 0.484992 1.96472286 :BAN00034: 34 0.427571 0.515529 1.74961775 :BAN00035: 35 0.441613 0.567736 0.27594279 :BAN00036: 36 0.465411 0.631938 0.00971660 :BAN00037: 37 0.528984 0.673298 0.00000000 :BAN00038: 38 0.533911 0.737265 0.00000000 :BAN00039: 39 0.675716 0.800622 0.00000000 :BAN00040: 40 0.728107 0.839326 0.00000000 :BAN00041: 41 0.789247 0.889540 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2210 0.0310 2.1344 4.3332 0.0000 1.2484 1.2987 1.1674 2.5064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3982 0.2526 6.1426 0.3934 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.071922 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4924 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5005 0.2531 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.669703 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280040 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771341 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724471392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318323395 Ry :2S 001: 2S -59.244684390 Ry :2PP001: 2P* -50.946675962 Ry :2P 001: 2P -50.029272195 Ry :3S 001: 3S -5.914068351 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.910 0.000 0.000 264.910 :1S 002: 1S -860.156851378 Ry :2S 002: 2S -108.289559851 Ry :2PP002: 2P* -96.646066271 Ry :2P 002: 2P -93.958788268 Ry :3S 002: 3S -13.047665292 Ry :3PP002: 3P* -9.136674888 Ry :3P 002: 3P -8.767662999 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255666637 Ry :2S 003: 2S -29.454158355 Ry :2PP003: 2P* -23.783396991 Ry :2P 003: 2P -23.512327818 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011759 0.000000 14883.070724 14889.082483 :RTO002: 2 39.350429 0.000000 34991.527873 35030.878301 :RTO003: 3 61.081767 0.000000 6037.130004 6098.211771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902731 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001310 :DIS : CHARGE DISTANCE ( 0.0003356 for atom 1 spin 1) 0.0002257 :BIG check (qbig,qrms,qtot) 0.112D-03 0.172D-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 10.01654 DISTAN 0.0000629 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001243 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.6393 Expected 0.0902 Next 0.1267 All 0.6431 :INFO : Bounds 0.136D+00 0.200D+00 0.789D+00 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 4.239 RED 0.639 PRED 0.090 NEXT 0.127 :INFO : DMIXM and Projections 0.136D+00 0.127D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.177D-03 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.395D-03 |PRATT|= 0.791D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.714 0.000 0.000 -85.714 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.714 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45094E+00 :EFG001: EFG = 2.02292 *10**21 V / m**2 V20 TOT/SRF= 1.75190 -0.02487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01146 0.00000 0.00000 -1.01146 0.00000 0.00000 0.00000 -1.01146 0.00000 0.00000 -1.01146 0.00000 0.00000 0.00000 2.02292 0.00000 0.00000 2.02292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65093 *10**21 V / m**2 V20 TOT/SRF= 2.29577 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32546 0.00000 0.00000 -1.32546 0.00000 0.00000 0.00000 -1.32546 0.00000 0.00000 -1.32546 0.00000 0.00000 0.00000 2.65093 0.00000 0.00000 2.65093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37896E+00 :EFG003: EFG = -0.81901 *10**21 V / m**2 V20 TOT/SRF= -0.70928 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40950 0.00000 0.00000 0.40950 0.00000 0.00000 0.00000 0.40950 0.00000 0.00000 0.40950 0.00000 0.00000 0.00000 -0.81901 0.00000 0.00000 -0.81901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.469 0.000 0.000 -350.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159662E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336002E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929514E-02 :DEN : DENSITY INTEGRALS = -6541.710683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08472 -0.08472 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74697 -0.08472 -0.66225 v5,v5c,v5x -0.74697 -0.08472 -0.66225 :VZERY:v0,v0c,v0x -1.76207 -0.99551 -0.76657 v5,v5c,v5x -1.76207 -0.99551 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252783 -3.4252783 -3.4189506 -3.4187865 -3.4187865 :EIG00006: -3.4175134 -2.4780461 -2.0547905 -2.0547905 -2.0546704 :EIG00011: -2.0546704 -2.0546135 -2.0537480 -2.0533309 -2.0532935 :EIG00016: -2.0524869 -2.0522272 -1.0823471 -1.0823471 -1.0811460 :EIG00021: -0.3962307 -0.2535652 0.0990685 0.2382532 0.2508794 :EIG00026: 0.2508794 0.3006059 0.3412090 0.3412090 0.4096634 :EIG00031: 0.4165424 0.4627669 0.4816668 0.4816668 0.5102164 :EIG00036: 0.6164484 0.6657346 0.6657346 0.7163372 0.7707257 :EIG00041: 0.8426198 0.8547351 0.8592216 0.8878696 0.8878696 :EIG00046: 0.9089558 1.1133403 1.1964493 1.1964493 1.2130242 :EIG00051: 1.2539131 1.2539131 1.4579118 1.4732150 1.4738527 :EIG00056: 1.4738527 1.4876915 1.5586817 1.6444044 1.6870225 :EIG00061: 1.8240401 1.8338594 1.8985729 1.8985729 1.9211152 :EIG00066: 1.9211152 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250879 0.282397 2.00000000 :BAN00027: 27 0.263056 0.309231 2.00000000 :BAN00028: 28 0.294239 0.341209 2.00000000 :BAN00029: 29 0.314067 0.374118 2.00000000 :BAN00030: 30 0.349074 0.414158 2.00000000 :BAN00031: 31 0.353420 0.462891 2.00000000 :BAN00032: 32 0.396143 0.470903 2.00000000 :BAN00033: 33 0.402821 0.484989 1.96472716 :BAN00034: 34 0.427568 0.515527 1.74962268 :BAN00035: 35 0.441609 0.567734 0.27594021 :BAN00036: 36 0.465410 0.631940 0.00970995 :BAN00037: 37 0.528981 0.673297 0.00000000 :BAN00038: 38 0.533908 0.737265 0.00000000 :BAN00039: 39 0.675716 0.800622 0.00000000 :BAN00040: 40 0.728109 0.839326 0.00000000 :BAN00041: 41 0.789248 0.889542 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56695 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2210 0.0310 2.1344 4.3332 0.0000 1.2484 1.2987 1.1674 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3982 0.2526 6.1426 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.071255 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5005 0.2531 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.669798 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280029 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771318 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724526639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318325397 Ry :2S 001: 2S -59.244686529 Ry :2PP001: 2P* -50.946678064 Ry :2P 001: 2P -50.029274301 Ry :3S 001: 3S -5.914072388 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.831 0.000 0.000 264.831 :1S 002: 1S -860.156853743 Ry :2S 002: 2S -108.289561400 Ry :2PP002: 2P* -96.646068008 Ry :2P 002: 2P -93.958789981 Ry :3S 002: 3S -13.047664009 Ry :3PP002: 3P* -9.136673595 Ry :3P 002: 3P -8.767661660 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255671025 Ry :2S 003: 2S -29.454158962 Ry :2PP003: 2P* -23.783398001 Ry :2P 003: 2P -23.512328804 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011785 0.000000 14883.070588 14889.082372 :RTO002: 2 39.350371 0.000000 34991.527972 35030.878343 :RTO003: 3 61.081754 0.000000 6037.130044 6098.211797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904317 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001460 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001211 :DIS : CHARGE DISTANCE ( 0.0003042 for atom 1 spin 1) 0.0002043 :BIG check (qbig,qrms,qtot) 0.101D-03 0.156D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01654 DISTAN 0.0000573 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0001137 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 0.9129 Expected 0.1267 Next 0.0531 All 0.9145 :INFO : Bounds 0.149D+00 0.200D+00 0.188D+01 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 4.254 RED 0.913 PRED 0.127 NEXT 0.053 :INFO : DMIXM and Projections 0.149D+00 0.531D-01 :DIRP : |BROYD|= 0.376D-03 |PRATT|= 0.177D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.791D-03 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.638 0.000 0.000 -85.638 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.638 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.638000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 2.01059 *10**21 V / m**2 V20 TOT/SRF= 1.74122 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00529 0.00000 0.00000 -1.00529 0.00000 0.00000 0.00000 -1.00529 0.00000 0.00000 -1.00529 0.00000 0.00000 0.00000 2.01059 0.00000 0.00000 2.01059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65519 *10**21 V / m**2 V20 TOT/SRF= 2.29946 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32759 0.00000 0.00000 -1.32759 0.00000 0.00000 0.00000 -1.32759 0.00000 0.00000 -1.32759 0.00000 0.00000 0.00000 2.65519 0.00000 0.00000 2.65519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37898E+00 :EFG003: EFG = -0.81733 *10**21 V / m**2 V20 TOT/SRF= -0.70783 -0.04040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40866 0.00000 0.00000 0.40866 0.00000 0.00000 0.00000 0.40866 0.00000 0.00000 0.40866 0.00000 0.00000 0.00000 -0.81733 0.00000 0.00000 -0.81733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.922 0.000 0.000 -349.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336367E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336367E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928333E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928333E-02 :DEN : DENSITY INTEGRALS = -6541.710033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74696 -0.08470 -0.66226 v5,v5c,v5x -0.74696 -0.08470 -0.66226 :VZERY:v0,v0c,v0x -1.76208 -0.99551 -0.76657 v5,v5c,v5x -1.76208 -0.99551 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252891 -3.4252891 -3.4189633 -3.4187973 -3.4187973 :EIG00006: -3.4175262 -2.4780341 -2.0547922 -2.0547922 -2.0546722 :EIG00011: -2.0546722 -2.0546158 -2.0537504 -2.0533311 -2.0532937 :EIG00016: -2.0524868 -2.0522271 -1.0823338 -1.0823338 -1.0811367 :EIG00021: -0.3962306 -0.2535639 0.0990667 0.2382469 0.2508721 :EIG00026: 0.2508721 0.3005939 0.3412041 0.3412041 0.4096555 :EIG00031: 0.4165327 0.4627573 0.4816581 0.4816581 0.5102044 :EIG00036: 0.6164587 0.6657330 0.6657330 0.7163407 0.7707244 :EIG00041: 0.8426326 0.8547331 0.8592296 0.8878774 0.8878774 :EIG00046: 0.9089514 1.1133438 1.1964474 1.1964474 1.2130237 :EIG00051: 1.2539137 1.2539137 1.4579137 1.4732148 1.4738519 :EIG00056: 1.4738519 1.4876936 1.5586793 1.6444055 1.6870296 :EIG00061: 1.8240426 1.8338613 1.8985754 1.8985754 1.9211172 :EIG00066: 1.9211172 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250872 0.282396 2.00000000 :BAN00027: 27 0.263051 0.309219 2.00000000 :BAN00028: 28 0.294236 0.341204 2.00000000 :BAN00029: 29 0.314060 0.374107 2.00000000 :BAN00030: 30 0.349064 0.414149 2.00000000 :BAN00031: 31 0.353410 0.462881 2.00000000 :BAN00032: 32 0.396135 0.470901 2.00000000 :BAN00033: 33 0.402810 0.484979 1.96474335 :BAN00034: 34 0.427559 0.515521 1.74964256 :BAN00035: 35 0.441597 0.567729 0.27593529 :BAN00036: 36 0.465406 0.631949 0.00969665 :BAN00037: 37 0.528971 0.673296 0.00000000 :BAN00038: 38 0.533899 0.737264 0.00000000 :BAN00039: 39 0.675715 0.800625 0.00000000 :BAN00040: 40 0.728118 0.839329 0.00000000 :BAN00041: 41 0.789253 0.889549 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2211 0.0310 2.1344 4.3332 0.0000 1.2484 1.2988 1.1674 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3982 0.2526 6.1427 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.070217 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.669904 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279986 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771212 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724760971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318329087 Ry :2S 001: 2S -59.244689312 Ry :2PP001: 2P* -50.946680863 Ry :2P 001: 2P -50.029277101 Ry :3S 001: 3S -5.914083457 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.554 0.000 0.000 264.554 :1S 002: 1S -860.156870763 Ry :2S 002: 2S -108.289574852 Ry :2PP002: 2P* -96.646082257 Ry :2P 002: 2P -93.958804126 Ry :3S 002: 3S -13.047665622 Ry :3PP002: 3P* -9.136675143 Ry :3P 002: 3P -8.767663003 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255683993 Ry :2S 003: 2S -29.454157218 Ry :2PP003: 2P* -23.783397826 Ry :2P 003: 2P -23.512328532 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011881 0.000000 14883.070019 14889.081901 :RTO002: 2 39.350266 0.000000 34991.528414 35030.878679 :RTO003: 3 61.081679 0.000000 6037.130190 6098.211869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288414 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904038 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799860 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001025 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0002055 for atom 1 spin 1) 0.0001393 :BIG check (qbig,qrms,qtot) 0.685D-04 0.106D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01651 DISTAN 0.0000393 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000802 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.6953 Expected 0.0531 Next 0.0586 All 0.7048 :INFO : Bounds 0.211D+00 0.200D+00 0.171D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 0.695 PRED 0.053 NEXT 0.059 :INFO : DMIXM and Projections 0.200D+00 0.586D-01 :DIRP : |BROYD|= 0.756D-04 |PRATT|= 0.164D-03 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.750D-03 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.368 0.000 0.000 -85.368 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.368 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.368000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 2.00840 *10**21 V / m**2 V20 TOT/SRF= 1.73933 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00420 0.00000 0.00000 -1.00420 0.00000 0.00000 0.00000 -1.00420 0.00000 0.00000 -1.00420 0.00000 0.00000 0.00000 2.00840 0.00000 0.00000 2.00840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65615 *10**21 V / m**2 V20 TOT/SRF= 2.30029 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32808 0.00000 0.00000 -1.32808 0.00000 0.00000 0.00000 -1.32808 0.00000 0.00000 -1.32808 0.00000 0.00000 0.00000 2.65615 0.00000 0.00000 2.65615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37898E+00 :EFG003: EFG = -0.81708 *10**21 V / m**2 V20 TOT/SRF= -0.70761 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40854 0.00000 0.00000 0.40854 0.00000 0.00000 0.00000 0.40854 0.00000 0.00000 0.40854 0.00000 0.00000 0.00000 -0.81708 0.00000 0.00000 -0.81708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.932 0.000 0.000 -349.932 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158815E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928226E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928226E-02 :DEN : DENSITY INTEGRALS = -6541.710207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08470 -0.08470 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74696 -0.08470 -0.66226 v5,v5c,v5x -0.74696 -0.08470 -0.66226 :VZERY:v0,v0c,v0x -1.76208 -0.99551 -0.76657 v5,v5c,v5x -1.76208 -0.99551 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252912 -3.4252912 -3.4189657 -3.4187994 -3.4187994 :EIG00006: -3.4175285 -2.4780312 -2.0547893 -2.0547893 -2.0546693 :EIG00011: -2.0546693 -2.0546130 -2.0537476 -2.0533279 -2.0532905 :EIG00016: -2.0524836 -2.0522239 -1.0823306 -1.0823306 -1.0811343 :EIG00021: -0.3962305 -0.2535635 0.0990669 0.2382455 0.2508706 :EIG00026: 0.2508706 0.3005913 0.3412030 0.3412030 0.4096543 :EIG00031: 0.4165308 0.4627554 0.4816564 0.4816564 0.5102020 :EIG00036: 0.6164612 0.6657332 0.6657332 0.7163414 0.7707248 :EIG00041: 0.8426356 0.8547327 0.8592318 0.8878792 0.8878792 :EIG00046: 0.9089504 1.1133445 1.1964473 1.1964473 1.2130245 :EIG00051: 1.2539139 1.2539139 1.4579141 1.4732147 1.4738519 :EIG00056: 1.4738519 1.4876941 1.5586788 1.6444058 1.6870316 :EIG00061: 1.8240428 1.8338615 1.8985761 1.8985761 1.9211174 :EIG00066: 1.9211174 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250871 0.282396 2.00000000 :BAN00027: 27 0.263049 0.309217 2.00000000 :BAN00028: 28 0.294236 0.341203 2.00000000 :BAN00029: 29 0.314059 0.374104 2.00000000 :BAN00030: 30 0.349062 0.414147 2.00000000 :BAN00031: 31 0.353407 0.462879 2.00000000 :BAN00032: 32 0.396133 0.470901 2.00000000 :BAN00033: 33 0.402808 0.484978 1.96474469 :BAN00034: 34 0.427557 0.515520 1.74963679 :BAN00035: 35 0.441595 0.567728 0.27592800 :BAN00036: 36 0.465406 0.631951 0.00969051 :BAN00037: 37 0.528970 0.673296 0.00000000 :BAN00038: 38 0.533897 0.737264 0.00000000 :BAN00039: 39 0.675716 0.800625 0.00000000 :BAN00040: 40 0.728120 0.839330 0.00000000 :BAN00041: 41 0.789254 0.889551 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2211 0.0310 2.1344 4.3332 0.0000 1.2484 1.2988 1.1674 2.5065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3982 0.2526 6.1427 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.070033 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.670035 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279977 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.771182 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724736325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318329861 Ry :2S 001: 2S -59.244689729 Ry :2PP001: 2P* -50.946681303 Ry :2P 001: 2P -50.029277540 Ry :3S 001: 3S -5.914085534 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.567 0.000 0.000 264.567 :1S 002: 1S -860.156865776 Ry :2S 002: 2S -108.289570466 Ry :2PP002: 2P* -96.646077772 Ry :2P 002: 2P -93.958799655 Ry :3S 002: 3S -13.047662473 Ry :3PP002: 3P* -9.136672013 Ry :3P 002: 3P -8.767659900 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255682606 Ry :2S 003: 2S -29.454154903 Ry :2PP003: 2P* -23.783395609 Ry :2P 003: 2P -23.512326309 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011905 0.000000 14883.069910 14889.081815 :RTO002: 2 39.350219 0.000000 34991.528394 35030.878613 :RTO003: 3 61.081655 0.000000 6037.130194 6098.211849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000932 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000728 :DIS : CHARGE DISTANCE ( 0.0001847 for atom 1 spin 1) 0.0001257 :BIG check (qbig,qrms,qtot) 0.616D-04 0.953D-04 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01650 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000729 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.9062 Expected 0.0586 Next 0.1537 All 0.9086 :INFO : Bounds 0.220D+00 0.200D+00 0.651D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.303 RED 0.906 PRED 0.059 NEXT 0.154 :INFO : DMIXM and Projections 0.200D+00 0.154D+00 :DIRP : |BROYD|= 0.695D-03 |PRATT|= 0.149D-03 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.682D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.365 0.000 0.000 -85.365 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.365 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.365000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.99313 *10**21 V / m**2 V20 TOT/SRF= 1.72610 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99657 0.00000 0.00000 -0.99657 0.00000 0.00000 0.00000 -0.99657 0.00000 0.00000 -0.99657 0.00000 0.00000 0.00000 1.99313 0.00000 0.00000 1.99313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66469 *10**21 V / m**2 V20 TOT/SRF= 2.30769 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33235 0.00000 0.00000 -1.33235 0.00000 0.00000 0.00000 -1.33235 0.00000 0.00000 -1.33235 0.00000 0.00000 0.00000 2.66469 0.00000 0.00000 2.66469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81498 *10**21 V / m**2 V20 TOT/SRF= -0.70580 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40749 0.00000 0.00000 0.40749 0.00000 0.00000 0.00000 0.40749 0.00000 0.00000 0.40749 0.00000 0.00000 0.00000 -0.81498 0.00000 0.00000 -0.81498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.960 0.000 0.000 -349.960 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337456E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337456E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927258E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927258E-02 :DEN : DENSITY INTEGRALS = -6541.711507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99551 -0.76657 v5,v5c,v5x -1.76208 -0.99551 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253071 -3.4253071 -3.4189897 -3.4188152 -3.4188152 :EIG00006: -3.4175526 -2.4780060 -2.0547674 -2.0547674 -2.0546474 :EIG00011: -2.0546474 -2.0545918 -2.0537263 -2.0533041 -2.0532667 :EIG00016: -2.0524595 -2.0521998 -1.0823038 -1.0823038 -1.0811139 :EIG00021: -0.3962289 -0.2535594 0.0990693 0.2382358 0.2508567 :EIG00026: 0.2508567 0.3005707 0.3411933 0.3411933 0.4096419 :EIG00031: 0.4165125 0.4627413 0.4816403 0.4816403 0.5101831 :EIG00036: 0.6164824 0.6657345 0.6657345 0.7163475 0.7707294 :EIG00041: 0.8426612 0.8547298 0.8592499 0.8878940 0.8878940 :EIG00046: 0.9089407 1.1133497 1.1964468 1.1964468 1.2130311 :EIG00051: 1.2539160 1.2539160 1.4579185 1.4732138 1.4738519 :EIG00056: 1.4738519 1.4876991 1.5586742 1.6444081 1.6870488 :EIG00061: 1.8240438 1.8338635 1.8985821 1.8985821 1.9211192 :EIG00066: 1.9211192 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250857 0.282397 2.00000000 :BAN00027: 27 0.263041 0.309196 2.00000000 :BAN00028: 28 0.294232 0.341193 2.00000000 :BAN00029: 29 0.314049 0.374083 2.00000000 :BAN00030: 30 0.349042 0.414129 2.00000000 :BAN00031: 31 0.353387 0.462865 2.00000000 :BAN00032: 32 0.396120 0.470903 2.00000000 :BAN00033: 33 0.402791 0.484961 1.96477953 :BAN00034: 34 0.427542 0.515514 1.74966246 :BAN00035: 35 0.441573 0.567721 0.27591303 :BAN00036: 36 0.465405 0.631970 0.00965008 :BAN00037: 37 0.528955 0.673297 0.00000000 :BAN00038: 38 0.533882 0.737267 0.00000000 :BAN00039: 39 0.675719 0.800630 0.00000000 :BAN00040: 40 0.728138 0.839338 0.00000000 :BAN00041: 41 0.789266 0.889566 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2213 0.0310 2.1344 4.3332 0.0000 1.2484 1.2988 1.1674 2.5067 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3982 0.2526 6.1429 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.066619 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0203 0.0000 2.0057 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0645 0.3722 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.671223 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3348 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770949 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724584010 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9347508545 = 26.2680311186 sum_i Sigma_oo(i)*n(i)/2= 82.5101839118 *n/2= 82.4806462579 :EORB -0.668234357622 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318329309 Ry :2S 001: 2S -59.244689445 Ry :2PP001: 2P* -50.946680753 Ry :2P 001: 2P -50.029277019 Ry :3S 001: 3S -5.914103191 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.640 0.000 0.000 264.640 :1S 002: 1S -860.156834896 Ry :2S 002: 2S -108.289542654 Ry :2PP002: 2P* -96.646049542 Ry :2P 002: 2P -93.958771482 Ry :3S 002: 3S -13.047638934 Ry :3PP002: 3P* -9.136648585 Ry :3P 002: 3P -8.767636582 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255665473 Ry :2S 003: 2S -29.454132311 Ry :2PP003: 2P* -23.783373586 Ry :2P 003: 2P -23.512304250 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012113 0.000000 14883.068950 14889.081063 :RTO002: 2 39.349810 0.000000 34991.528383 35030.878193 :RTO003: 3 61.081438 0.000000 6037.130212 6098.211650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0773872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290711 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903265 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813102 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0000237 for atom 1 spin 1) 0.0000154 :BIG check (qbig,qrms,qtot) 0.791D-05 0.119D-04 0.154D-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 10.01643 DISTAN 0.0000096 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000084 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 0.2080 Expected 0.1537 Next 0.8589 All 0.1262 :INFO : Bounds 0.400D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 0.208 PRED 0.154 NEXT 0.859 :INFO : DMIXM and Projections 0.116D+00 0.859D+00 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.219D-04 ANGLE= 27.7 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.500D-04 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987435 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.320 0.000 0.000 -85.320 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.320 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.320000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.99507 *10**21 V / m**2 V20 TOT/SRF= 1.72778 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99753 0.00000 0.00000 -0.99753 0.00000 0.00000 0.00000 -0.99753 0.00000 0.00000 -0.99753 0.00000 0.00000 0.00000 1.99507 0.00000 0.00000 1.99507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66500 *10**21 V / m**2 V20 TOT/SRF= 2.30796 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33250 0.00000 0.00000 -1.33250 0.00000 0.00000 0.00000 -1.33250 0.00000 0.00000 -1.33250 0.00000 0.00000 0.00000 2.66500 0.00000 0.00000 2.66500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81524 *10**21 V / m**2 V20 TOT/SRF= -0.70602 -0.04035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40762 0.00000 0.00000 0.40762 0.00000 0.00000 0.00000 0.40762 0.00000 0.00000 0.40762 0.00000 0.00000 0.00000 -0.81524 0.00000 0.00000 -0.81524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.025 0.000 0.000 -350.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337485E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927452E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927452E-02 :DEN : DENSITY INTEGRALS = -6541.711402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76657 v5,v5c,v5x -1.76208 -0.99550 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253099 -3.4253099 -3.4189925 -3.4188181 -3.4188181 :EIG00006: -3.4175554 -2.4780060 -2.0547666 -2.0547666 -2.0546465 :EIG00011: -2.0546465 -2.0545909 -2.0537255 -2.0533033 -2.0532660 :EIG00016: -2.0524588 -2.0521991 -1.0823041 -1.0823041 -1.0811135 :EIG00021: -0.3962288 -0.2535594 0.0990693 0.2382349 0.2508556 :EIG00026: 0.2508556 0.3005688 0.3411925 0.3411925 0.4096403 :EIG00031: 0.4165106 0.4627390 0.4816388 0.4816388 0.5101805 :EIG00036: 0.6164821 0.6657335 0.6657335 0.7163474 0.7707293 :EIG00041: 0.8426606 0.8547290 0.8592499 0.8878939 0.8878939 :EIG00046: 0.9089400 1.1133493 1.1964469 1.1964469 1.2130311 :EIG00051: 1.2539158 1.2539158 1.4579186 1.4732138 1.4738515 :EIG00056: 1.4738515 1.4876991 1.5586736 1.6444077 1.6870486 :EIG00061: 1.8240435 1.8338632 1.8985820 1.8985820 1.9211189 :EIG00066: 1.9211189 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250856 0.282397 2.00000000 :BAN00027: 27 0.263040 0.309194 2.00000000 :BAN00028: 28 0.294231 0.341192 2.00000000 :BAN00029: 29 0.314048 0.374081 2.00000000 :BAN00030: 30 0.349041 0.414127 2.00000000 :BAN00031: 31 0.353385 0.462863 2.00000000 :BAN00032: 32 0.396119 0.470902 2.00000000 :BAN00033: 33 0.402789 0.484959 1.96478308 :BAN00034: 34 0.427540 0.515513 1.74966888 :BAN00035: 35 0.441571 0.567720 0.27591880 :BAN00036: 36 0.465405 0.631969 0.00964737 :BAN00037: 37 0.528953 0.673296 0.00000000 :BAN00038: 38 0.533880 0.737267 0.00000000 :BAN00039: 39 0.675719 0.800629 0.00000000 :BAN00040: 40 0.728138 0.839337 0.00000000 :BAN00041: 41 0.789265 0.889566 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2972 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2527 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.028663 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.661988 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769270 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725294234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318334965 Ry :2S 001: 2S -59.244694975 Ry :2PP001: 2P* -50.946686330 Ry :2P 001: 2P -50.029282591 Ry :3S 001: 3S -5.914106213 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.667 0.000 0.000 264.667 :1S 002: 1S -860.156832934 Ry :2S 002: 2S -108.289541029 Ry :2PP002: 2P* -96.646047847 Ry :2P 002: 2P -93.958769797 Ry :3S 002: 3S -13.047638107 Ry :3PP002: 3P* -9.136647759 Ry :3P 002: 3P -8.767635769 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255662608 Ry :2S 003: 2S -29.454131163 Ry :2PP003: 2P* -23.783372254 Ry :2P 003: 2P -23.512302929 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012736 0.000000 14883.069073 14889.081810 :RTO002: 2 39.350359 0.000000 34991.528347 35030.878705 :RTO003: 3 61.081958 0.000000 6037.130195 6098.212153 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904403 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002005 :DIS : CHARGE DISTANCE ( 0.0009812 for atom 1 spin 1) 0.0004809 :BIG check (qbig,qrms,qtot) 0.327D-03 0.447D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01643 DISTAN 0.0000643 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002586 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 22.1619 Expected 0.8589 Next 0.0334 All 27.5263 :INFO : Bounds 0.582D-01 0.200D+00 0.299D+01 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 22.162 PRED 0.859 NEXT 0.033 :INFO : DMIXM and Projections 0.582D-01 0.334D-01 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.756D-04 ANGLE= 97.8 DEGREES :DIRB : |BROYD|= 0.788D-04 |PRATT|= 0.691D-03 ANGLE= 90.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903260 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.358 0.000 0.000 -85.358 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.358 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.358000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.99378 *10**21 V / m**2 V20 TOT/SRF= 1.72666 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99689 0.00000 0.00000 -0.99689 0.00000 0.00000 0.00000 -0.99689 0.00000 0.00000 -0.99689 0.00000 0.00000 0.00000 1.99378 0.00000 0.00000 1.99378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.66493 *10**21 V / m**2 V20 TOT/SRF= 2.30790 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33246 0.00000 0.00000 -1.33246 0.00000 0.00000 0.00000 -1.33246 0.00000 0.00000 -1.33246 0.00000 0.00000 0.00000 2.66493 0.00000 0.00000 2.66493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81502 *10**21 V / m**2 V20 TOT/SRF= -0.70583 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40751 0.00000 0.00000 0.40751 0.00000 0.00000 0.00000 0.40751 0.00000 0.00000 0.40751 0.00000 0.00000 0.00000 -0.81502 0.00000 0.00000 -0.81502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.894 0.000 0.000 -349.894 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337459E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927264E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927264E-02 :DEN : DENSITY INTEGRALS = -6541.711429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99551 -0.76657 v5,v5c,v5x -1.76208 -0.99551 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253085 -3.4253085 -3.4189922 -3.4188166 -3.4188166 :EIG00006: -3.4175551 -2.4780078 -2.0547660 -2.0547660 -2.0546459 :EIG00011: -2.0546459 -2.0545904 -2.0537249 -2.0533026 -2.0532652 :EIG00016: -2.0524580 -2.0521983 -1.0823057 -1.0823057 -1.0811155 :EIG00021: -0.3962281 -0.2535586 0.0990693 0.2382358 0.2508562 :EIG00026: 0.2508562 0.3005702 0.3411933 0.3411933 0.4096405 :EIG00031: 0.4165110 0.4627405 0.4816394 0.4816394 0.5101821 :EIG00036: 0.6164814 0.6657338 0.6657338 0.7163476 0.7707296 :EIG00041: 0.8426597 0.8547297 0.8592488 0.8878931 0.8878931 :EIG00046: 0.9089404 1.1133490 1.1964471 1.1964471 1.2130309 :EIG00051: 1.2539161 1.2539161 1.4579187 1.4732141 1.4738515 :EIG00056: 1.4738515 1.4876992 1.5586742 1.6444078 1.6870476 :EIG00061: 1.8240437 1.8338633 1.8985819 1.8985819 1.9211189 :EIG00066: 1.9211189 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250856 0.282397 2.00000000 :BAN00027: 27 0.263041 0.309196 2.00000000 :BAN00028: 28 0.294232 0.341193 2.00000000 :BAN00029: 29 0.314049 0.374082 2.00000000 :BAN00030: 30 0.349042 0.414127 2.00000000 :BAN00031: 31 0.353386 0.462864 2.00000000 :BAN00032: 32 0.396119 0.470902 2.00000000 :BAN00033: 33 0.402790 0.484960 1.96478208 :BAN00034: 34 0.427541 0.515513 1.74967061 :BAN00035: 35 0.441572 0.567721 0.27591846 :BAN00036: 36 0.465405 0.631969 0.00964842 :BAN00037: 37 0.528954 0.673297 0.00000000 :BAN00038: 38 0.533881 0.737267 0.00000000 :BAN00039: 39 0.675719 0.800629 0.00000000 :BAN00040: 40 0.728137 0.839337 0.00000000 :BAN00041: 41 0.789265 0.889565 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129035 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2972 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2527 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.028339 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.661872 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280164 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769261 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725261804 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318332603 Ry :2S 001: 2S -59.244692686 Ry :2PP001: 2P* -50.946684020 Ry :2P 001: 2P -50.029280283 Ry :3S 001: 3S -5.914105068 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.598 0.000 0.000 264.598 :1S 002: 1S -860.156833658 Ry :2S 002: 2S -108.289541362 Ry :2PP002: 2P* -96.646048262 Ry :2P 002: 2P -93.958770201 Ry :3S 002: 3S -13.047637443 Ry :3PP002: 3P* -9.136647096 Ry :3P 002: 3P -8.767635091 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255670679 Ry :2S 003: 2S -29.454135878 Ry :2PP003: 2P* -23.783377333 Ry :2P 003: 2P -23.512307985 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012738 0.000000 14883.069004 14889.081742 :RTO002: 2 39.350349 0.000000 34991.528384 35030.878733 :RTO003: 3 61.081984 0.000000 6037.130233 6098.212217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904404 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903260 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002029 :DIS : CHARGE DISTANCE ( 0.0009873 for atom 1 spin 1) 0.0004834 :BIG check (qbig,qrms,qtot) 0.329D-03 0.449D-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 10.01643 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002599 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 1.0068 Expected 0.0334 Next 0.0226 All 1.0051 :INFO : Bounds 0.579D-01 0.200D+00 0.443D+01 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 4.260 RED 1.007 PRED 0.033 NEXT 0.023 :INFO : DMIXM and Projections 0.579D-01 0.226D-01 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.780D-04 ANGLE= 67.6 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.691D-03 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798885 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.296 0.000 0.000 -85.296 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.296 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.296000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.99910 *10**21 V / m**2 V20 TOT/SRF= 1.73128 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99955 0.00000 0.00000 -0.99955 0.00000 0.00000 0.00000 -0.99955 0.00000 0.00000 -0.99955 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 1.99910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66440 *10**21 V / m**2 V20 TOT/SRF= 2.30744 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33220 0.00000 0.00000 -1.33220 0.00000 0.00000 0.00000 -1.33220 0.00000 0.00000 -1.33220 0.00000 0.00000 0.00000 2.66440 0.00000 0.00000 2.66440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81570 *10**21 V / m**2 V20 TOT/SRF= -0.70642 -0.04035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40785 0.00000 0.00000 0.40785 0.00000 0.00000 0.00000 0.40785 0.00000 0.00000 0.40785 0.00000 0.00000 0.00000 -0.81570 0.00000 0.00000 -0.81570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.199 0.000 0.000 -350.199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927726E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927726E-02 :DEN : DENSITY INTEGRALS = -6541.711056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76658 v5,v5c,v5x -1.76208 -0.99550 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253133 -3.4253133 -3.4189953 -3.4188215 -3.4188215 :EIG00006: -3.4175582 -2.4780042 -2.0547701 -2.0547701 -2.0546500 :EIG00011: -2.0546500 -2.0545942 -2.0537288 -2.0533072 -2.0532698 :EIG00016: -2.0524627 -2.0522030 -1.0823028 -1.0823028 -1.0811114 :EIG00021: -0.3962298 -0.2535608 0.0990689 0.2382333 0.2508539 :EIG00026: 0.2508539 0.3005664 0.3411909 0.3411909 0.4096386 :EIG00031: 0.4165084 0.4627360 0.4816372 0.4816372 0.5101773 :EIG00036: 0.6164819 0.6657320 0.6657320 0.7163465 0.7707283 :EIG00041: 0.8426611 0.8547275 0.8592507 0.8878945 0.8878945 :EIG00046: 0.9089387 1.1133491 1.1964462 1.1964462 1.2130309 :EIG00051: 1.2539151 1.2539151 1.4579181 1.4732132 1.4738510 :EIG00056: 1.4738510 1.4876984 1.5586726 1.6444069 1.6870492 :EIG00061: 1.8240426 1.8338627 1.8985816 1.8985816 1.9211184 :EIG00066: 1.9211184 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250854 0.282395 2.00000000 :BAN00027: 27 0.263039 0.309192 2.00000000 :BAN00028: 28 0.294229 0.341191 2.00000000 :BAN00029: 29 0.314046 0.374079 2.00000000 :BAN00030: 30 0.349039 0.414125 2.00000000 :BAN00031: 31 0.353384 0.462860 2.00000000 :BAN00032: 32 0.396117 0.470902 2.00000000 :BAN00033: 33 0.402787 0.484958 1.96478179 :BAN00034: 34 0.427538 0.515512 1.74966094 :BAN00035: 35 0.441569 0.567718 0.27591429 :BAN00036: 36 0.465403 0.631969 0.00964297 :BAN00037: 37 0.528950 0.673295 0.00000000 :BAN00038: 38 0.533877 0.737266 0.00000000 :BAN00039: 39 0.675718 0.800629 0.00000000 :BAN00040: 40 0.728137 0.839337 0.00000000 :BAN00041: 41 0.789265 0.889566 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2973 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2526 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.028814 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662177 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769313 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725438465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318339594 Ry :2S 001: 2S -59.244700726 Ry :2PP001: 2P* -50.946691972 Ry :2P 001: 2P -50.029288242 Ry :3S 001: 3S -5.914109611 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.753 0.000 0.000 264.753 :1S 002: 1S -860.156838545 Ry :2S 002: 2S -108.289546156 Ry :2PP002: 2P* -96.646053052 Ry :2P 002: 2P -93.958774990 Ry :3S 002: 3S -13.047641925 Ry :3PP002: 3P* -9.136651551 Ry :3P 002: 3P -8.767639528 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255650026 Ry :2S 003: 2S -29.454124228 Ry :2PP003: 2P* -23.783364709 Ry :2P 003: 2P -23.512295422 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012726 0.000000 14883.069249 14889.081975 :RTO002: 2 39.350385 0.000000 34991.528350 35030.878735 :RTO003: 3 61.081922 0.000000 6037.130140 6098.212062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904394 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001970 :DIS : CHARGE DISTANCE ( 0.0009616 for atom 1 spin 1) 0.0004725 :BIG check (qbig,qrms,qtot) 0.321D-03 0.438D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01643 DISTAN 0.0000624 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002531 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.9675 Expected 0.0226 Next 0.0234 All 0.9737 :INFO : Bounds 0.595D-01 0.200D+00 0.427D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.390 RED 0.968 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.595D-01 0.234D-01 :DIRP : |BROYD|= 0.357D-05 |PRATT|= 0.793D-04 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.142D-04 |PRATT|= 0.692D-03 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.446 0.000 0.000 -85.446 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.446 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.446000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 1.99923 *10**21 V / m**2 V20 TOT/SRF= 1.73138 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99961 0.00000 0.00000 -0.99961 0.00000 0.00000 0.00000 -0.99961 0.00000 0.00000 -0.99961 0.00000 0.00000 0.00000 1.99923 0.00000 0.00000 1.99923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66434 *10**21 V / m**2 V20 TOT/SRF= 2.30739 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33217 0.00000 0.00000 -1.33217 0.00000 0.00000 0.00000 -1.33217 0.00000 0.00000 -1.33217 0.00000 0.00000 0.00000 2.66434 0.00000 0.00000 2.66434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81570 *10**21 V / m**2 V20 TOT/SRF= -0.70642 -0.04035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40785 0.00000 0.00000 0.40785 0.00000 0.00000 0.00000 0.40785 0.00000 0.00000 0.40785 0.00000 0.00000 0.00000 -0.81570 0.00000 0.00000 -0.81570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.209 0.000 0.000 -350.209 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158047E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337461E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927716E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927716E-02 :DEN : DENSITY INTEGRALS = -6541.711051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76658 v5,v5c,v5x -1.76208 -0.99550 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253133 -3.4253133 -3.4189955 -3.4188215 -3.4188215 :EIG00006: -3.4175584 -2.4780038 -2.0547704 -2.0547704 -2.0546503 :EIG00011: -2.0546503 -2.0545945 -2.0537291 -2.0533075 -2.0532702 :EIG00016: -2.0524630 -2.0522033 -1.0823024 -1.0823024 -1.0811110 :EIG00021: -0.3962299 -0.2535609 0.0990689 0.2382332 0.2508538 :EIG00026: 0.2508538 0.3005663 0.3411907 0.3411907 0.4096385 :EIG00031: 0.4165082 0.4627360 0.4816371 0.4816371 0.5101773 :EIG00036: 0.6164821 0.6657320 0.6657320 0.7163465 0.7707283 :EIG00041: 0.8426615 0.8547274 0.8592509 0.8878947 0.8878947 :EIG00046: 0.9089386 1.1133492 1.1964461 1.1964461 1.2130309 :EIG00051: 1.2539151 1.2539151 1.4579181 1.4732132 1.4738511 :EIG00056: 1.4738511 1.4876984 1.5586725 1.6444069 1.6870495 :EIG00061: 1.8240426 1.8338627 1.8985816 1.8985816 1.9211184 :EIG00066: 1.9211184 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250854 0.282395 2.00000000 :BAN00027: 27 0.263039 0.309192 2.00000000 :BAN00028: 28 0.294229 0.341191 2.00000000 :BAN00029: 29 0.314046 0.374079 2.00000000 :BAN00030: 30 0.349039 0.414125 2.00000000 :BAN00031: 31 0.353384 0.462860 2.00000000 :BAN00032: 32 0.396117 0.470902 2.00000000 :BAN00033: 33 0.402787 0.484957 1.96478198 :BAN00034: 34 0.427538 0.515512 1.74966118 :BAN00035: 35 0.441568 0.567718 0.27591397 :BAN00036: 36 0.465403 0.631969 0.00964287 :BAN00037: 37 0.528950 0.673295 0.00000000 :BAN00038: 38 0.533877 0.737266 0.00000000 :BAN00039: 39 0.675718 0.800629 0.00000000 :BAN00040: 40 0.728138 0.839337 0.00000000 :BAN00041: 41 0.789265 0.889566 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2973 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2526 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.028752 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662184 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769312 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725444217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318339017 Ry :2S 001: 2S -59.244700366 Ry :2PP001: 2P* -50.946691580 Ry :2P 001: 2P -50.029287853 Ry :3S 001: 3S -5.914109638 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.759 0.000 0.000 264.759 :1S 002: 1S -860.156839166 Ry :2S 002: 2S -108.289546697 Ry :2PP002: 2P* -96.646053608 Ry :2P 002: 2P -93.958775544 Ry :3S 002: 3S -13.047642229 Ry :3PP002: 3P* -9.136651852 Ry :3P 002: 3P -8.767639825 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255648970 Ry :2S 003: 2S -29.454123477 Ry :2PP003: 2P* -23.783363924 Ry :2P 003: 2P -23.512294639 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012728 0.000000 14883.069241 14889.081969 :RTO002: 2 39.350388 0.000000 34991.528355 35030.878743 :RTO003: 3 61.081918 0.000000 6037.130137 6098.212055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001211 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001964 :DIS : CHARGE DISTANCE ( 0.0009617 for atom 1 spin 1) 0.0004724 :BIG check (qbig,qrms,qtot) 0.321D-03 0.438D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01643 DISTAN 0.0000623 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002531 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9993 Expected 0.0234 Next 0.0233 All 0.9999 :INFO : Bounds 0.595D-01 0.200D+00 0.428D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.530 RED 0.999 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.595D-01 0.233D-01 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.818D-04 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.524D-04 |PRATT|= 0.692D-03 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.450 0.000 0.000 -85.450 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.450 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.450000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.99857 *10**21 V / m**2 V20 TOT/SRF= 1.73081 -0.02491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99929 0.00000 0.00000 -0.99929 0.00000 0.00000 0.00000 -0.99929 0.00000 0.00000 -0.99929 0.00000 0.00000 0.00000 1.99857 0.00000 0.00000 1.99857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66448 *10**21 V / m**2 V20 TOT/SRF= 2.30751 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33224 0.00000 0.00000 -1.33224 0.00000 0.00000 0.00000 -1.33224 0.00000 0.00000 -1.33224 0.00000 0.00000 0.00000 2.66448 0.00000 0.00000 2.66448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81571 *10**21 V / m**2 V20 TOT/SRF= -0.70643 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40786 0.00000 0.00000 0.40786 0.00000 0.00000 0.00000 0.40786 0.00000 0.00000 0.40786 0.00000 0.00000 0.00000 -0.81571 0.00000 0.00000 -0.81571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.158 0.000 0.000 -350.158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927701E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927701E-02 :DEN : DENSITY INTEGRALS = -6541.710771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76658 v5,v5c,v5x -1.76208 -0.99550 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253154 -3.4253154 -3.4189956 -3.4188235 -3.4188235 :EIG00006: -3.4175585 -2.4780035 -2.0547727 -2.0547727 -2.0546526 :EIG00011: -2.0546526 -2.0545969 -2.0537314 -2.0533097 -2.0532723 :EIG00016: -2.0524652 -2.0522055 -1.0823021 -1.0823021 -1.0811106 :EIG00021: -0.3962303 -0.2535614 0.0990682 0.2382322 0.2508534 :EIG00026: 0.2508534 0.3005648 0.3411904 0.3411904 0.4096382 :EIG00031: 0.4165081 0.4627340 0.4816366 0.4816366 0.5101753 :EIG00036: 0.6164823 0.6657314 0.6657314 0.7163466 0.7707272 :EIG00041: 0.8426616 0.8547269 0.8592510 0.8878950 0.8878950 :EIG00046: 0.9089387 1.1133495 1.1964457 1.1964457 1.2130301 :EIG00051: 1.2539148 1.2539148 1.4579180 1.4732132 1.4738509 :EIG00056: 1.4738509 1.4876982 1.5586721 1.6444068 1.6870495 :EIG00061: 1.8240429 1.8338628 1.8985815 1.8985815 1.9211186 :EIG00066: 1.9211186 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250853 0.282395 2.00000000 :BAN00027: 27 0.263038 0.309190 2.00000000 :BAN00028: 28 0.294229 0.341190 2.00000000 :BAN00029: 29 0.314045 0.374078 2.00000000 :BAN00030: 30 0.349038 0.414124 2.00000000 :BAN00031: 31 0.353383 0.462858 2.00000000 :BAN00032: 32 0.396115 0.470901 2.00000000 :BAN00033: 33 0.402786 0.484957 1.96478191 :BAN00034: 34 0.427538 0.515511 1.74965980 :BAN00035: 35 0.441568 0.567718 0.27591481 :BAN00036: 36 0.465402 0.631969 0.00964348 :BAN00037: 37 0.528949 0.673294 0.00000000 :BAN00038: 38 0.533876 0.737265 0.00000000 :BAN00039: 39 0.675718 0.800629 0.00000000 :BAN00040: 40 0.728137 0.839337 0.00000000 :BAN00041: 41 0.789265 0.889566 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2204 0.0310 2.1344 4.3332 0.0000 1.2474 1.2973 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2526 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.029354 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662147 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769320 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725522328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318342908 Ry :2S 001: 2S -59.244703547 Ry :2PP001: 2P* -50.946694872 Ry :2P 001: 2P -50.029291135 Ry :3S 001: 3S -5.914111138 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.727 0.000 0.000 264.727 :1S 002: 1S -860.156843593 Ry :2S 002: 2S -108.289550558 Ry :2PP002: 2P* -96.646057576 Ry :2P 002: 2P -93.958779498 Ry :3S 002: 3S -13.047644609 Ry :3PP002: 3P* -9.136654214 Ry :3P 002: 3P -8.767642157 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255651027 Ry :2S 003: 2S -29.454124208 Ry :2PP003: 2P* -23.783364798 Ry :2P 003: 2P -23.512295504 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012723 0.000000 14883.069279 14889.082002 :RTO002: 2 39.350408 0.000000 34991.528405 35030.878814 :RTO003: 3 61.081917 0.000000 6037.130152 6098.212070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904400 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001937 :DIS : CHARGE DISTANCE ( 0.0009536 for atom 1 spin 1) 0.0004690 :BIG check (qbig,qrms,qtot) 0.318D-03 0.434D-03 0.469D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01643 DISTAN 0.0000622 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002509 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.9949 Expected 0.0233 Next 0.0234 All 0.9916 :INFO : Bounds 0.600D-01 0.200D+00 0.427D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 4.680 RED 0.995 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.600D-01 0.234D-01 :DIRP : |BROYD|= 0.465D-05 |PRATT|= 0.851D-04 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.133D-04 |PRATT|= 0.692D-03 ANGLE= 117.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813047 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903199 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.431 0.000 0.000 -85.431 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.431 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.431000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.99881 *10**21 V / m**2 V20 TOT/SRF= 1.73102 -0.02491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99940 0.00000 0.00000 -0.99940 0.00000 0.00000 0.00000 -0.99940 0.00000 0.00000 -0.99940 0.00000 0.00000 0.00000 1.99881 0.00000 0.00000 1.99881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66445 *10**21 V / m**2 V20 TOT/SRF= 2.30748 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33223 0.00000 0.00000 -1.33223 0.00000 0.00000 0.00000 -1.33223 0.00000 0.00000 -1.33223 0.00000 0.00000 0.00000 2.66445 0.00000 0.00000 2.66445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81572 *10**21 V / m**2 V20 TOT/SRF= -0.70644 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40786 0.00000 0.00000 0.40786 0.00000 0.00000 0.00000 0.40786 0.00000 0.00000 0.40786 0.00000 0.00000 0.00000 -0.81572 0.00000 0.00000 -0.81572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.175 0.000 0.000 -350.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927717E-02 :DEN : DENSITY INTEGRALS = -6541.710850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76658 v5,v5c,v5x -1.76208 -0.99550 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253148 -3.4253148 -3.4189955 -3.4188230 -3.4188230 :EIG00006: -3.4175584 -2.4780036 -2.0547720 -2.0547720 -2.0546520 :EIG00011: -2.0546520 -2.0545962 -2.0537307 -2.0533091 -2.0532717 :EIG00016: -2.0524645 -2.0522048 -1.0823023 -1.0823023 -1.0811107 :EIG00021: -0.3962302 -0.2535613 0.0990684 0.2382325 0.2508535 :EIG00026: 0.2508535 0.3005652 0.3411905 0.3411905 0.4096383 :EIG00031: 0.4165082 0.4627346 0.4816368 0.4816368 0.5101759 :EIG00036: 0.6164822 0.6657315 0.6657315 0.7163465 0.7707275 :EIG00041: 0.8426615 0.8547270 0.8592510 0.8878949 0.8878949 :EIG00046: 0.9089387 1.1133494 1.1964458 1.1964458 1.2130304 :EIG00051: 1.2539149 1.2539149 1.4579180 1.4732132 1.4738509 :EIG00056: 1.4738509 1.4876982 1.5586722 1.6444068 1.6870495 :EIG00061: 1.8240428 1.8338628 1.8985815 1.8985815 1.9211186 :EIG00066: 1.9211186 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250854 0.282395 2.00000000 :BAN00027: 27 0.263038 0.309191 2.00000000 :BAN00028: 28 0.294229 0.341191 2.00000000 :BAN00029: 29 0.314045 0.374078 2.00000000 :BAN00030: 30 0.349039 0.414125 2.00000000 :BAN00031: 31 0.353383 0.462858 2.00000000 :BAN00032: 32 0.396116 0.470901 2.00000000 :BAN00033: 33 0.402786 0.484957 1.96478189 :BAN00034: 34 0.427538 0.515511 1.74966006 :BAN00035: 35 0.441568 0.567718 0.27591469 :BAN00036: 36 0.465403 0.631969 0.00964335 :BAN00037: 37 0.528949 0.673294 0.00000000 :BAN00038: 38 0.533876 0.737265 0.00000000 :BAN00039: 39 0.675718 0.800629 0.00000000 :BAN00040: 40 0.728137 0.839337 0.00000000 :BAN00041: 41 0.789265 0.889566 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2973 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2526 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.029214 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662158 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769319 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725500032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318342005 Ry :2S 001: 2S -59.244702794 Ry :2PP001: 2P* -50.946694096 Ry :2P 001: 2P -50.029290360 Ry :3S 001: 3S -5.914110720 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.737 0.000 0.000 264.737 :1S 002: 1S -860.156842197 Ry :2S 002: 2S -108.289549354 Ry :2PP002: 2P* -96.646056335 Ry :2P 002: 2P -93.958778262 Ry :3S 002: 3S -13.047643915 Ry :3PP002: 3P* -9.136653525 Ry :3P 002: 3P -8.767641478 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255650428 Ry :2S 003: 2S -29.454124033 Ry :2PP003: 2P* -23.783364578 Ry :2P 003: 2P -23.512295287 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012724 0.000000 14883.069276 14889.082000 :RTO002: 2 39.350403 0.000000 34991.528389 35030.878792 :RTO003: 3 61.081918 0.000000 6037.130147 6098.212065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904400 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801523 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903199 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001218 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001946 :DIS : CHARGE DISTANCE ( 0.0009558 for atom 1 spin 1) 0.0004700 :BIG check (qbig,qrms,qtot) 0.319D-03 0.435D-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 10.01643 DISTAN 0.0000622 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002515 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 1.0013 Expected 0.0234 Next 0.0191 All 1.0023 :INFO : Bounds 0.599D-01 0.200D+00 0.524D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.845 RED 1.001 PRED 0.023 NEXT 0.019 :INFO : DMIXM and Projections 0.599D-01 0.191D-01 :DIRP : |BROYD|= 0.266D-04 |PRATT|= 0.879D-04 ANGLE= 89.6 DEGREES :DIRB : |BROYD|= 0.536D-04 |PRATT|= 0.693D-03 ANGLE= 104.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.438 0.000 0.000 -85.438 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.438 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE508:508. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 2.00007 *10**21 V / m**2 V20 TOT/SRF= 1.73211 -0.02491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00003 0.00000 0.00000 -1.00003 0.00000 0.00000 0.00000 -1.00003 0.00000 0.00000 -1.00003 0.00000 0.00000 0.00000 2.00007 0.00000 0.00000 2.00007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66458 *10**21 V / m**2 V20 TOT/SRF= 2.30759 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33229 0.00000 0.00000 -1.33229 0.00000 0.00000 0.00000 -1.33229 0.00000 0.00000 -1.33229 0.00000 0.00000 0.00000 2.66458 0.00000 0.00000 2.66458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81589 *10**21 V / m**2 V20 TOT/SRF= -0.70658 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40794 0.00000 0.00000 0.40794 0.00000 0.00000 0.00000 0.40794 0.00000 0.00000 0.40794 0.00000 0.00000 0.00000 -0.81589 0.00000 0.00000 -0.81589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.208 0.000 0.000 -350.208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337445E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337445E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927796E-02 :DEN : DENSITY INTEGRALS = -6541.710910 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76658 v5,v5c,v5x -1.76208 -0.99550 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253141 -3.4253141 -3.4189952 -3.4188223 -3.4188223 :EIG00006: -3.4175580 -2.4780032 -2.0547720 -2.0547720 -2.0546520 :EIG00011: -2.0546520 -2.0545962 -2.0537307 -2.0533091 -2.0532717 :EIG00016: -2.0524646 -2.0522049 -1.0823020 -1.0823020 -1.0811102 :EIG00021: -0.3962304 -0.2535614 0.0990685 0.2382326 0.2508536 :EIG00026: 0.2508536 0.3005656 0.3411905 0.3411905 0.4096386 :EIG00031: 0.4165084 0.4627351 0.4816370 0.4816370 0.5101765 :EIG00036: 0.6164824 0.6657317 0.6657317 0.7163464 0.7707276 :EIG00041: 0.8426617 0.8547270 0.8592514 0.8878952 0.8878952 :EIG00046: 0.9089386 1.1133494 1.1964458 1.1964458 1.2130305 :EIG00051: 1.2539148 1.2539148 1.4579181 1.4732131 1.4738510 :EIG00056: 1.4738510 1.4876982 1.5586723 1.6444068 1.6870498 :EIG00061: 1.8240425 1.8338625 1.8985816 1.8985816 1.9211185 :EIG00066: 1.9211185 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250854 0.282395 2.00000000 :BAN00027: 27 0.263038 0.309191 2.00000000 :BAN00028: 28 0.294229 0.341190 2.00000000 :BAN00029: 29 0.314045 0.374078 2.00000000 :BAN00030: 30 0.349039 0.414125 2.00000000 :BAN00031: 31 0.353383 0.462859 2.00000000 :BAN00032: 32 0.396116 0.470901 2.00000000 :BAN00033: 33 0.402786 0.484957 1.96478185 :BAN00034: 34 0.427538 0.515511 1.74966003 :BAN00035: 35 0.441568 0.567718 0.27591428 :BAN00036: 36 0.465403 0.631970 0.00964384 :BAN00037: 37 0.528949 0.673295 0.00000000 :BAN00038: 38 0.533877 0.737265 0.00000000 :BAN00039: 39 0.675718 0.800629 0.00000000 :BAN00040: 40 0.728138 0.839337 0.00000000 :BAN00041: 41 0.789265 0.889567 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2973 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2526 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.029102 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662161 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769330 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725486802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318339493 Ry :2S 001: 2S -59.244700891 Ry :2PP001: 2P* -50.946692091 Ry :2P 001: 2P -50.029288365 Ry :3S 001: 3S -5.914110054 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.748 0.000 0.000 264.748 :1S 002: 1S -860.156841889 Ry :2S 002: 2S -108.289549115 Ry :2PP002: 2P* -96.646056078 Ry :2P 002: 2P -93.958778007 Ry :3S 002: 3S -13.047643916 Ry :3PP002: 3P* -9.136653526 Ry :3P 002: 3P -8.767641483 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255650849 Ry :2S 003: 2S -29.454124097 Ry :2PP003: 2P* -23.783364682 Ry :2P 003: 2P -23.512295388 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012726 0.000000 14883.069427 14889.082153 :RTO002: 2 39.350404 0.000000 34991.528421 35030.878826 :RTO003: 3 61.081918 0.000000 6037.130158 6098.212076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904409 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001935 :DIS : CHARGE DISTANCE ( 0.0009604 for atom 1 spin 1) 0.0004717 :BIG check (qbig,qrms,qtot) 0.320D-03 0.437D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01643 DISTAN 0.0000622 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002526 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 1.0022 Expected 0.0191 Next 0.0069 All 1.0043 :INFO : Bounds 0.596D-01 0.200D+00 0.145D+02 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 5.018 RED 1.002 PRED 0.019 NEXT 0.007 :INFO : DMIXM and Projections 0.596D-01 0.691D-02 :DIRP : |BROYD|= 0.886D-04 |PRATT|= 0.906D-04 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.693D-03 ANGLE= 104.7 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903226 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.460 0.000 0.000 -85.460 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.460 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE509:509. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 2.00434 *10**21 V / m**2 V20 TOT/SRF= 1.73581 -0.02491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00217 0.00000 0.00000 -1.00217 0.00000 0.00000 0.00000 -1.00217 0.00000 0.00000 -1.00217 0.00000 0.00000 0.00000 2.00434 0.00000 0.00000 2.00434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66493 *10**21 V / m**2 V20 TOT/SRF= 2.30790 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33247 0.00000 0.00000 -1.33247 0.00000 0.00000 0.00000 -1.33247 0.00000 0.00000 -1.33247 0.00000 0.00000 0.00000 2.66493 0.00000 0.00000 2.66493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81638 *10**21 V / m**2 V20 TOT/SRF= -0.70701 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40819 0.00000 0.00000 0.40819 0.00000 0.00000 0.00000 0.40819 0.00000 0.00000 0.40819 0.00000 0.00000 0.00000 -0.81638 0.00000 0.00000 -0.81638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.256 0.000 0.000 -350.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927986E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927986E-02 :DEN : DENSITY INTEGRALS = -6541.711054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66226 v5,v5c,v5x -0.74693 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76658 v5,v5c,v5x -1.76208 -0.99550 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253118 -3.4253118 -3.4189950 -3.4188200 -3.4188200 :EIG00006: -3.4175578 -2.4780028 -2.0547720 -2.0547720 -2.0546520 :EIG00011: -2.0546520 -2.0545962 -2.0537307 -2.0533091 -2.0532717 :EIG00016: -2.0524647 -2.0522050 -1.0823017 -1.0823017 -1.0811094 :EIG00021: -0.3962307 -0.2535617 0.0990685 0.2382331 0.2508536 :EIG00026: 0.2508536 0.3005668 0.3411903 0.3411903 0.4096389 :EIG00031: 0.4165086 0.4627370 0.4816373 0.4816373 0.5101785 :EIG00036: 0.6164829 0.6657322 0.6657322 0.7163460 0.7707281 :EIG00041: 0.8426622 0.8547271 0.8592521 0.8878956 0.8878956 :EIG00046: 0.9089382 1.1133491 1.1964457 1.1964457 1.2130308 :EIG00051: 1.2539147 1.2539147 1.4579183 1.4732129 1.4738509 :EIG00056: 1.4738509 1.4876981 1.5586726 1.6444068 1.6870503 :EIG00061: 1.8240413 1.8338614 1.8985816 1.8985816 1.9211181 :EIG00066: 1.9211181 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250854 0.282395 2.00000000 :BAN00027: 27 0.263039 0.309192 2.00000000 :BAN00028: 28 0.294229 0.341190 2.00000000 :BAN00029: 29 0.314046 0.374079 2.00000000 :BAN00030: 30 0.349039 0.414125 2.00000000 :BAN00031: 31 0.353383 0.462861 2.00000000 :BAN00032: 32 0.396117 0.470902 2.00000000 :BAN00033: 33 0.402787 0.484958 1.96478164 :BAN00034: 34 0.427539 0.515512 1.74966116 :BAN00035: 35 0.441569 0.567719 0.27591252 :BAN00036: 36 0.465403 0.631970 0.00964468 :BAN00037: 37 0.528951 0.673295 0.00000000 :BAN00038: 38 0.533878 0.737266 0.00000000 :BAN00039: 39 0.675718 0.800629 0.00000000 :BAN00040: 40 0.728138 0.839338 0.00000000 :BAN00041: 41 0.789265 0.889567 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2972 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2526 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.028468 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662150 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280153 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769373 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725456045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318330541 Ry :2S 001: 2S -59.244694453 Ry :2PP001: 2P* -50.946685247 Ry :2P 001: 2P -50.029281557 Ry :3S 001: 3S -5.914108272 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.751 0.000 0.000 264.751 :1S 002: 1S -860.156842470 Ry :2S 002: 2S -108.289549508 Ry :2PP002: 2P* -96.646056492 Ry :2P 002: 2P -93.958778420 Ry :3S 002: 3S -13.047643970 Ry :3PP002: 3P* -9.136653574 Ry :3P 002: 3P -8.767641522 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255655277 Ry :2S 003: 2S -29.454126124 Ry :2PP003: 2P* -23.783366971 Ry :2P 003: 2P -23.512297661 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012735 0.000000 14883.069932 14889.082667 :RTO002: 2 39.350400 0.000000 34991.528560 35030.878959 :RTO003: 3 61.081927 0.000000 6037.130210 6098.212138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903226 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009725 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001899 :DIS : CHARGE DISTANCE ( 0.0009725 for atom 1 spin 1) 0.0004753 :BIG check (qbig,qrms,qtot) 0.324D-03 0.442D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01644 DISTAN 0.0000625 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002558 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.521D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0088 Expected 0.0069 Next 0.0082 All 1.0125 :INFO : Bounds 0.589D-01 0.200D+00 0.121D+02 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 5.209 RED 1.009 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.589D-01 0.824D-02 :DIRP : |BROYD|= 0.133D-04 |PRATT|= 0.934D-04 ANGLE= 98.9 DEGREES :DIRB : |BROYD|= 0.227D-04 |PRATT|= 0.693D-03 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903226 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798942 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.505 0.000 0.000 -85.505 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.505 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.505000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE510:510. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 2.00457 *10**21 V / m**2 V20 TOT/SRF= 1.73601 -0.02491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00229 0.00000 0.00000 -1.00229 0.00000 0.00000 0.00000 -1.00229 0.00000 0.00000 -1.00229 0.00000 0.00000 0.00000 2.00457 0.00000 0.00000 2.00457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.66502 *10**21 V / m**2 V20 TOT/SRF= 2.30797 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33251 0.00000 0.00000 -1.33251 0.00000 0.00000 0.00000 -1.33251 0.00000 0.00000 -1.33251 0.00000 0.00000 0.00000 2.66502 0.00000 0.00000 2.66502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81644 *10**21 V / m**2 V20 TOT/SRF= -0.70706 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40822 0.00000 0.00000 0.40822 0.00000 0.00000 0.00000 0.40822 0.00000 0.00000 0.40822 0.00000 0.00000 0.00000 -0.81644 0.00000 0.00000 -0.81644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.243 0.000 0.000 -350.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927998E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927998E-02 :DEN : DENSITY INTEGRALS = -6541.711074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66226 v5,v5c,v5x -0.74693 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76208 -0.99550 -0.76658 v5,v5c,v5x -1.76208 -0.99550 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253115 -3.4253115 -3.4189944 -3.4188197 -3.4188197 :EIG00006: -3.4175573 -2.4780027 -2.0547722 -2.0547722 -2.0546521 :EIG00011: -2.0546521 -2.0545963 -2.0537309 -2.0533092 -2.0532719 :EIG00016: -2.0524648 -2.0522051 -1.0823016 -1.0823016 -1.0811093 :EIG00021: -0.3962307 -0.2535617 0.0990684 0.2382331 0.2508538 :EIG00026: 0.2508538 0.3005669 0.3411904 0.3411904 0.4096392 :EIG00031: 0.4165090 0.4627371 0.4816375 0.4816375 0.5101787 :EIG00036: 0.6164830 0.6657324 0.6657324 0.7163460 0.7707281 :EIG00041: 0.8426623 0.8547271 0.8592522 0.8878957 0.8878957 :EIG00046: 0.9089383 1.1133492 1.1964456 1.1964456 1.2130307 :EIG00051: 1.2539146 1.2539146 1.4579184 1.4732129 1.4738509 :EIG00056: 1.4738509 1.4876981 1.5586726 1.6444069 1.6870505 :EIG00061: 1.8240413 1.8338613 1.8985816 1.8985816 1.9211181 :EIG00066: 1.9211181 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250854 0.282395 2.00000000 :BAN00027: 27 0.263039 0.309192 2.00000000 :BAN00028: 28 0.294229 0.341190 2.00000000 :BAN00029: 29 0.314046 0.374079 2.00000000 :BAN00030: 30 0.349039 0.414125 2.00000000 :BAN00031: 31 0.353384 0.462861 2.00000000 :BAN00032: 32 0.396117 0.470902 2.00000000 :BAN00033: 33 0.402787 0.484958 1.96478153 :BAN00034: 34 0.427539 0.515512 1.74966075 :BAN00035: 35 0.441569 0.567719 0.27591238 :BAN00036: 36 0.465403 0.631970 0.00964533 :BAN00037: 37 0.528951 0.673295 0.00000000 :BAN00038: 38 0.533878 0.737266 0.00000000 :BAN00039: 39 0.675718 0.800629 0.00000000 :BAN00040: 40 0.728138 0.839338 0.00000000 :BAN00041: 41 0.789266 0.889567 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2203 0.0310 2.1344 4.3332 0.0000 1.2474 1.2972 1.1674 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3982 0.2526 6.1419 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.028550 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5004 0.2531 0.0646 0.3721 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.662128 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280153 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2861 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.769381 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000004 :SUM : SUM OF EIGENVALUES = -86.725449242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318329015 Ry :2S 001: 2S -59.244693260 Ry :2PP001: 2P* -50.946683998 Ry :2P 001: 2P -50.029280314 Ry :3S 001: 3S -5.914107892 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.741 0.000 0.000 264.741 :1S 002: 1S -860.156842929 Ry :2S 002: 2S -108.289549877 Ry :2PP002: 2P* -96.646056878 Ry :2P 002: 2P -93.958778804 Ry :3S 002: 3S -13.047644135 Ry :3PP002: 3P* -9.136653738 Ry :3P 002: 3P -8.767641682 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255655302 Ry :2S 003: 2S -29.454126159 Ry :2PP003: 2P* -23.783367006 Ry :2P 003: 2P -23.512297696 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012737 0.000000 14883.069981 14889.082719 :RTO002: 2 39.350402 0.000000 34991.528573 35030.878975 :RTO003: 3 61.081928 0.000000 6037.130215 6098.212144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0787398 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1281543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99609 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903226 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001899 :DIS : CHARGE DISTANCE ( 0.0009735 for atom 1 spin 1) 0.0004759 :BIG check (qbig,qrms,qtot) 0.325D-03 0.443D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01644 DISTAN 0.0000626 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0002562 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.616D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 1.0014 Expected 0.0082 Next 0.4224 All 1.0013 :INFO : Bounds 0.588D-01 0.200D+00 0.237D+00 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 6.161 RED 1.001 PRED 0.008 NEXT 0.422 :INFO : DMIXM and Projections 0.588D-01 0.422D+00 :DIRP : |BROYD|= 0.141D-02 |PRATT|= 0.110D-03 ANGLE= 44.5 DEGREES :DIRB : |BROYD|= 0.473D-02 |PRATT|= 0.696D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902411 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.502 0.000 0.000 -85.502 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.502 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.502000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE511:511. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.99927 *10**21 V / m**2 V20 TOT/SRF= 1.73142 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99964 0.00000 0.00000 -0.99964 0.00000 0.00000 0.00000 -0.99964 0.00000 0.00000 -0.99964 0.00000 0.00000 0.00000 1.99927 0.00000 0.00000 1.99927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64997 *10**21 V / m**2 V20 TOT/SRF= 2.29494 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32498 0.00000 0.00000 -1.32498 0.00000 0.00000 0.00000 -1.32498 0.00000 0.00000 -1.32498 0.00000 0.00000 0.00000 2.64997 0.00000 0.00000 2.64997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81558 *10**21 V / m**2 V20 TOT/SRF= -0.70631 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40779 0.00000 0.00000 0.40779 0.00000 0.00000 0.00000 0.40779 0.00000 0.00000 0.40779 0.00000 0.00000 0.00000 -0.81558 0.00000 0.00000 -0.81558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.125 0.000 0.000 -350.125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336288E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336288E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926592E-02 :DEN : DENSITY INTEGRALS = -6541.692623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74693 -0.08466 -0.66227 v5,v5c,v5x -0.74693 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76209 -0.99551 -0.76658 v5,v5c,v5x -1.76209 -0.99551 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254929 -3.4254929 -3.4191172 -3.4190022 -3.4190022 :EIG00006: -3.4176802 -2.4779683 -2.0548916 -2.0548916 -2.0547716 :EIG00011: -2.0547716 -2.0547150 -2.0538496 -2.0534310 -2.0533936 :EIG00016: -2.0525870 -2.0523273 -1.0822717 -1.0822717 -1.0810742 :EIG00021: -0.3962531 -0.2535909 0.0990374 0.2381545 0.2507900 :EIG00026: 0.2507900 0.3004403 0.3411400 0.3411400 0.4095541 :EIG00031: 0.4164138 0.4625745 0.4815614 0.4815614 0.5100114 :EIG00036: 0.6164845 0.6656686 0.6656686 0.7163406 0.7706713 :EIG00041: 0.8426785 0.8546729 0.8592599 0.8879102 0.8879102 :EIG00046: 0.9089040 1.1133547 1.1964192 1.1964192 1.2129973 :EIG00051: 1.2538993 1.2538993 1.4579002 1.4732108 1.4738346 :EIG00056: 1.4738346 1.4876800 1.5586359 1.6443865 1.6870527 :EIG00061: 1.8240490 1.8338644 1.8985709 1.8985709 1.9211177 :EIG00066: 1.9211177 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250790 0.282346 2.00000000 :BAN00027: 27 0.262975 0.309069 2.00000000 :BAN00028: 28 0.294170 0.341140 2.00000000 :BAN00029: 29 0.313974 0.373958 2.00000000 :BAN00030: 30 0.348951 0.414031 2.00000000 :BAN00031: 31 0.353315 0.462698 2.00000000 :BAN00032: 32 0.396013 0.470862 2.00000000 :BAN00033: 33 0.402669 0.484876 1.96483060 :BAN00034: 34 0.427442 0.515435 1.74965957 :BAN00035: 35 0.441455 0.567636 0.27595685 :BAN00036: 36 0.465339 0.631961 0.00953562 :BAN00037: 37 0.528821 0.673234 0.00000000 :BAN00038: 38 0.533749 0.737202 0.00000000 :BAN00039: 39 0.675674 0.800613 0.00000000 :BAN00040: 40 0.728129 0.839316 0.00000000 :BAN00041: 41 0.789248 0.889573 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4676 6.2212 0.0310 2.1344 4.3332 0.0000 1.2474 1.2977 1.1676 2.5085 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3060 0.2180 0.3981 0.2526 6.1428 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.045755 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5003 0.2531 0.0646 0.3720 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.665223 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2646 0.2859 0.3348 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.769624 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731548592 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9513823495 = 26.2706770871 sum_i Sigma_oo(i)*n(i)/2= 82.5268077962 *n/2= 82.4496844632 :EORB -0.661238272464 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318653712 Ry :2S 001: 2S -59.245000514 Ry :2PP001: 2P* -50.946995703 Ry :2P 001: 2P -50.029591591 Ry :3S 001: 3S -5.914279632 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.732 0.000 0.000 264.732 :1S 002: 1S -860.157087961 Ry :2S 002: 2S -108.289763202 Ry :2PP002: 2P* -96.646276239 Ry :2P 002: 2P -93.958997341 Ry :3S 002: 3S -13.047771586 Ry :3PP002: 3P* -9.136780219 Ry :3P 002: 3P -8.767766454 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255542897 Ry :2S 003: 2S -29.454046576 Ry :2PP003: 2P* -23.783283765 Ry :2P 003: 2P -23.512214697 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012450 0.000000 14883.067564 14889.080015 :RTO002: 2 39.351070 0.000000 34991.529329 35030.880399 :RTO003: 3 61.081274 0.000000 6037.129690 6098.210964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902411 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000777 :DIS : CHARGE DISTANCE ( 0.0002958 for atom 1 spin 1) 0.0002043 :BIG check (qbig,qrms,qtot) 0.986D-04 0.156D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01635 DISTAN 0.0000371 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000905 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.595D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.4880 Expected 0.4224 Next 0.9175 All 0.3607 :INFO : Bounds 0.118D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 5.949 RED 0.488 PRED 0.422 NEXT 0.917 :INFO : DMIXM and Projections 0.109D+00 0.917D+00 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.117D-03 ANGLE= 57.8 DEGREES :DIRB : |BROYD|= 0.721D-03 |PRATT|= 0.465D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.981293 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.393 0.000 0.000 -85.393 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.393 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE512:512. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45090E+00 :EFG001: EFG = 1.99634 *10**21 V / m**2 V20 TOT/SRF= 1.72888 -0.02497 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99817 0.00000 0.00000 -0.99817 0.00000 0.00000 0.00000 -0.99817 0.00000 0.00000 -0.99817 0.00000 0.00000 0.00000 1.99634 0.00000 0.00000 1.99634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65260 *10**21 V / m**2 V20 TOT/SRF= 2.29722 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32630 0.00000 0.00000 -1.32630 0.00000 0.00000 0.00000 -1.32630 0.00000 0.00000 -1.32630 0.00000 0.00000 0.00000 2.65260 0.00000 0.00000 2.65260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37903E+00 :EFG003: EFG = -0.81527 *10**21 V / m**2 V20 TOT/SRF= -0.70604 -0.04036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40763 0.00000 0.00000 0.40763 0.00000 0.00000 0.00000 0.40763 0.00000 0.00000 0.40763 0.00000 0.00000 0.00000 -0.81527 0.00000 0.00000 -0.81527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.585 0.000 0.000 -350.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157670E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926051E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926051E-02 :DEN : DENSITY INTEGRALS = -6541.695787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08464 -0.08464 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74691 -0.08464 -0.66227 v5,v5c,v5x -0.74691 -0.08464 -0.66227 :VZERY:v0,v0c,v0x -1.76209 -0.99551 -0.76658 v5,v5c,v5x -1.76209 -0.99551 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254993 -3.4254993 -3.4191265 -3.4190085 -3.4190085 :EIG00006: -3.4176896 -2.4779613 -2.0548523 -2.0548523 -2.0547323 :EIG00011: -2.0547323 -2.0546759 -2.0538105 -2.0533908 -2.0533534 :EIG00016: -2.0525467 -2.0522870 -1.0822621 -1.0822621 -1.0810700 :EIG00021: -0.3962509 -0.2535864 0.0990402 0.2381466 0.2507837 :EIG00026: 0.2507837 0.3004286 0.3411356 0.3411356 0.4095495 :EIG00031: 0.4164047 0.4625656 0.4815539 0.4815539 0.5100033 :EIG00036: 0.6164978 0.6656747 0.6656747 0.7163430 0.7706774 :EIG00041: 0.8426923 0.8546692 0.8592683 0.8879149 0.8879149 :EIG00046: 0.9088982 1.1133564 1.1964196 1.1964196 1.2130043 :EIG00051: 1.2539010 1.2539010 1.4579009 1.4732128 1.4738366 :EIG00056: 1.4738366 1.4876806 1.5586349 1.6443881 1.6870626 :EIG00061: 1.8240452 1.8338589 1.8985736 1.8985736 1.9211161 :EIG00066: 1.9211161 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250784 0.282349 2.00000000 :BAN00027: 27 0.262968 0.309057 2.00000000 :BAN00028: 28 0.294170 0.341136 2.00000000 :BAN00029: 29 0.313970 0.373948 2.00000000 :BAN00030: 30 0.348940 0.414022 2.00000000 :BAN00031: 31 0.353303 0.462689 2.00000000 :BAN00032: 32 0.396008 0.470864 2.00000000 :BAN00033: 33 0.402659 0.484869 1.96485529 :BAN00034: 34 0.427436 0.515436 1.74967502 :BAN00035: 35 0.441446 0.567635 0.27595646 :BAN00036: 36 0.465342 0.631973 0.00951323 :BAN00037: 37 0.528815 0.673239 0.00000000 :BAN00038: 38 0.533742 0.737205 0.00000000 :BAN00039: 39 0.675679 0.800614 0.00000000 :BAN00040: 40 0.728140 0.839321 0.00000000 :BAN00041: 41 0.789256 0.889579 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2208 0.0310 2.1344 4.3333 0.0000 1.2471 1.2932 1.1690 2.5115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1424 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.924530 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4927 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5006 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.621439 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280060 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.767319 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729971843 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318620078 Ry :2S 001: 2S -59.244978250 Ry :2PP001: 2P* -50.946971596 Ry :2P 001: 2P -50.029567653 Ry :3S 001: 3S -5.914285832 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.021 0.000 0.000 265.021 :1S 002: 1S -860.157006375 Ry :2S 002: 2S -108.289691601 Ry :2PP002: 2P* -96.646202679 Ry :2P 002: 2P -93.958924047 Ry :3S 002: 3S -13.047729502 Ry :3PP002: 3P* -9.136738479 Ry :3P 002: 3P -8.767725307 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255569727 Ry :2S 003: 2S -29.454057163 Ry :2PP003: 2P* -23.783296137 Ry :2P 003: 2P -23.512226954 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011659 0.000000 14883.068140 14889.079799 :RTO002: 2 39.352155 0.000000 34991.528872 35030.881027 :RTO003: 3 61.081131 0.000000 6037.129911 6098.211042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002570 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001282 :DIS : CHARGE DISTANCE ( 0.0004678 for atom 1 spin 1) 0.0003156 :BIG check (qbig,qrms,qtot) 0.156D-03 0.242D-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 10.01637 DISTAN 0.0001502 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003372 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.572D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 3.8904 Expected 0.9175 Next 0.2143 All 3.7460 :INFO : Bounds 0.545D-01 0.200D+00 0.467D+00 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 5.719 RED 3.890 PRED 0.917 NEXT 0.214 :INFO : DMIXM and Projections 0.545D-01 0.214D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.228D-03 ANGLE= 148.5 DEGREES :DIRB : |BROYD|= 0.525D-03 |PRATT|= 0.869D-03 ANGLE= 155.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902559 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799031 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.564 0.000 0.000 -85.564 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.564 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.564000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE513:513. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 2.00030 *10**21 V / m**2 V20 TOT/SRF= 1.73231 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00015 0.00000 0.00000 -1.00015 0.00000 0.00000 0.00000 -1.00015 0.00000 0.00000 -1.00015 0.00000 0.00000 0.00000 2.00030 0.00000 0.00000 2.00030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65282 *10**21 V / m**2 V20 TOT/SRF= 2.29741 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32641 0.00000 0.00000 -1.32641 0.00000 0.00000 0.00000 -1.32641 0.00000 0.00000 -1.32641 0.00000 0.00000 0.00000 2.65282 0.00000 0.00000 2.65282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37902E+00 :EFG003: EFG = -0.81564 *10**21 V / m**2 V20 TOT/SRF= -0.70637 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40782 0.00000 0.00000 0.40782 0.00000 0.00000 0.00000 0.40782 0.00000 0.00000 0.40782 0.00000 0.00000 0.00000 -0.81564 0.00000 0.00000 -0.81564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.381 0.000 0.000 -350.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336602E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336602E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926685E-02 :DEN : DENSITY INTEGRALS = -6541.695911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66227 v5,v5c,v5x -0.74692 -0.08466 -0.66227 :VZERY:v0,v0c,v0x -1.76209 -0.99551 -0.76658 v5,v5c,v5x -1.76209 -0.99551 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254731 -3.4254731 -3.4191092 -3.4189822 -3.4189822 :EIG00006: -3.4176723 -2.4779702 -2.0548635 -2.0548635 -2.0547435 :EIG00011: -2.0547435 -2.0546870 -2.0538216 -2.0534025 -2.0533651 :EIG00016: -2.0525584 -2.0522987 -1.0822724 -1.0822724 -1.0810771 :EIG00021: -0.3962497 -0.2535860 0.0990424 0.2381622 0.2507947 :EIG00026: 0.2507947 0.3004525 0.3411440 0.3411440 0.4095611 :EIG00031: 0.4164201 0.4625921 0.4815671 0.4815671 0.5100294 :EIG00036: 0.6164881 0.6656774 0.6656774 0.7163418 0.7706806 :EIG00041: 0.8426806 0.8546785 0.8592614 0.8879097 0.8879097 :EIG00046: 0.9089054 1.1133538 1.1964229 1.1964229 1.2130039 :EIG00051: 1.2539017 1.2539017 1.4579024 1.4732114 1.4738369 :EIG00056: 1.4738369 1.4876826 1.5586398 1.6443893 1.6870553 :EIG00061: 1.8240464 1.8338624 1.8985732 1.8985732 1.9211168 :EIG00066: 1.9211168 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250795 0.282353 2.00000000 :BAN00027: 27 0.262981 0.309080 2.00000000 :BAN00028: 28 0.294177 0.341144 2.00000000 :BAN00029: 29 0.313981 0.373969 2.00000000 :BAN00030: 30 0.348958 0.414037 2.00000000 :BAN00031: 31 0.353319 0.462716 2.00000000 :BAN00032: 32 0.396024 0.470867 2.00000000 :BAN00033: 33 0.402679 0.484882 1.96483473 :BAN00034: 34 0.427450 0.515444 1.74967321 :BAN00035: 35 0.441464 0.567645 0.27595319 :BAN00036: 36 0.465348 0.631966 0.00953887 :BAN00037: 37 0.528834 0.673242 0.00000000 :BAN00038: 38 0.533762 0.737211 0.00000000 :BAN00039: 39 0.675681 0.800614 0.00000000 :BAN00040: 40 0.728133 0.839320 0.00000000 :BAN00041: 41 0.789253 0.889574 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97375 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2206 0.0310 2.1344 4.3333 0.0000 1.2471 1.2931 1.1690 2.5115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1422 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.921983 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4927 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9530 -2.0539 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2789 1.5006 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.620617 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.767365 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729676896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318607981 Ry :2S 001: 2S -59.244960221 Ry :2PP001: 2P* -50.946954366 Ry :2P 001: 2P -50.029550351 Ry :3S 001: 3S -5.914262333 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.885 0.000 0.000 264.885 :1S 002: 1S -860.157027926 Ry :2S 002: 2S -108.289710989 Ry :2PP002: 2P* -96.646222506 Ry :2P 002: 2P -93.958943814 Ry :3S 002: 3S -13.047741541 Ry :3PP002: 3P* -9.136750418 Ry :3P 002: 3P -8.767737091 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255557482 Ry :2S 003: 2S -29.454056188 Ry :2PP003: 2P* -23.783293939 Ry :2P 003: 2P -23.512224833 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011577 0.000000 14883.067975 14889.079551 :RTO002: 2 39.352367 0.000000 34991.528977 35030.881344 :RTO003: 3 61.081190 0.000000 6037.129771 6098.210962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1283771 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902559 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799031 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003093 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001752 :DIS : CHARGE DISTANCE ( 0.0005581 for atom 1 spin 1) 0.0003820 :BIG check (qbig,qrms,qtot) 0.186D-03 0.291D-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 10.01636 DISTAN 0.0001582 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003542 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.551D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 1.0517 Expected 0.2143 Next 0.1429 All 1.0506 :INFO : Bounds 0.519D-01 0.200D+00 0.700D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 5.509 RED 1.052 PRED 0.214 NEXT 0.143 :INFO : DMIXM and Projections 0.519D-01 0.143D+00 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.220D-03 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.867D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814743 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989268 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 85.496 0.000 0.000 -85.496 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.496 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.496000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE514:514. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45089E+00 :EFG001: EFG = 1.98802 *10**21 V / m**2 V20 TOT/SRF= 1.72167 -0.02499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99401 0.00000 0.00000 -0.99401 0.00000 0.00000 0.00000 -0.99401 0.00000 0.00000 -0.99401 0.00000 0.00000 0.00000 1.98802 0.00000 0.00000 1.98802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65584 *10**21 V / m**2 V20 TOT/SRF= 2.30003 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32792 0.00000 0.00000 -1.32792 0.00000 0.00000 0.00000 -1.32792 0.00000 0.00000 -1.32792 0.00000 0.00000 0.00000 2.65584 0.00000 0.00000 2.65584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37904E+00 :EFG003: EFG = -0.81450 *10**21 V / m**2 V20 TOT/SRF= -0.70537 -0.04032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40725 0.00000 0.00000 0.40725 0.00000 0.00000 0.00000 0.40725 0.00000 0.00000 0.40725 0.00000 0.00000 0.00000 -0.81450 0.00000 0.00000 -0.81450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.682 0.000 0.000 -350.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925373E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925373E-02 :DEN : DENSITY INTEGRALS = -6541.700513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08462 -0.08462 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74690 -0.08462 -0.66228 v5,v5c,v5x -0.74690 -0.08462 -0.66228 :VZERY:v0,v0c,v0x -1.76209 -0.99551 -0.76658 v5,v5c,v5x -1.76209 -0.99551 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254776 -3.4254776 -3.4191049 -3.4189866 -3.4189866 :EIG00006: -3.4176680 -2.4779641 -2.0548107 -2.0548107 -2.0546906 :EIG00011: -2.0546906 -2.0546347 -2.0537693 -2.0533479 -2.0533105 :EIG00016: -2.0525037 -2.0522440 -1.0822618 -1.0822618 -1.0810752 :EIG00021: -0.3962460 -0.2535787 0.0990458 0.2381512 0.2507918 :EIG00026: 0.2507918 0.3004378 0.3411422 0.3411422 0.4095634 :EIG00031: 0.4164185 0.4625810 0.4815630 0.4815630 0.5100209 :EIG00036: 0.6165064 0.6656900 0.6656900 0.7163461 0.7706883 :EIG00041: 0.8426985 0.8546745 0.8592713 0.8879150 0.8879150 :EIG00046: 0.9089022 1.1133583 1.1964230 1.1964230 1.2130128 :EIG00051: 1.2539045 1.2539045 1.4579039 1.4732154 1.4738413 :EIG00056: 1.4738413 1.4876831 1.5586402 1.6443927 1.6870680 :EIG00061: 1.8240436 1.8338551 1.8985763 1.8985763 1.9211162 :EIG00066: 1.9211162 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250792 0.282358 2.00000000 :BAN00027: 27 0.262971 0.309067 2.00000000 :BAN00028: 28 0.294178 0.341142 2.00000000 :BAN00029: 29 0.313978 0.373959 2.00000000 :BAN00030: 30 0.348946 0.414036 2.00000000 :BAN00031: 31 0.353307 0.462705 2.00000000 :BAN00032: 32 0.396021 0.470871 2.00000000 :BAN00033: 33 0.402672 0.484879 1.96485979 :BAN00034: 34 0.427450 0.515450 1.74966789 :BAN00035: 35 0.441460 0.567647 0.27594958 :BAN00036: 36 0.465353 0.631983 0.00952274 :BAN00037: 37 0.528832 0.673254 0.00000000 :BAN00038: 38 0.533759 0.737215 0.00000000 :BAN00039: 39 0.675688 0.800618 0.00000000 :BAN00040: 40 0.728148 0.839327 0.00000000 :BAN00041: 41 0.789264 0.889581 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97375 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2207 0.0310 2.1344 4.3333 0.0000 1.2471 1.2932 1.1690 2.5115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1423 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.924643 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4927 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5005 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.621230 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2937 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.767162 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728641236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318542422 Ry :2S 001: 2S -59.244911659 Ry :2PP001: 2P* -50.946902976 Ry :2P 001: 2P -50.029499222 Ry :3S 001: 3S -5.914261855 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.113 0.000 0.000 265.113 :1S 002: 1S -860.156922241 Ry :2S 002: 2S -108.289617596 Ry :2PP002: 2P* -96.646126717 Ry :2P 002: 2P -93.958848353 Ry :3S 002: 3S -13.047684919 Ry :3PP002: 3P* -9.136694252 Ry :3P 002: 3P -8.767681679 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255619871 Ry :2S 003: 2S -29.454084415 Ry :2PP003: 2P* -23.783325896 Ry :2P 003: 2P -23.512256555 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011812 0.000000 14883.068524 14889.080335 :RTO002: 2 39.351797 0.000000 34991.528539 35030.880336 :RTO003: 3 61.081278 0.000000 6037.130205 6098.211483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001257 :DIS : CHARGE DISTANCE ( 0.0004011 for atom 1 spin 1) 0.0002744 :BIG check (qbig,qrms,qtot) 0.134D-03 0.209D-03 0.274D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01640 DISTAN 0.0001482 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003341 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.532D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 0.9400 Expected 0.1429 Next 0.1160 All 0.9428 :INFO : Bounds 0.550D-01 0.200D+00 0.862D+00 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 5.323 RED 0.940 PRED 0.143 NEXT 0.116 :INFO : DMIXM and Projections 0.550D-01 0.116D+00 :DIRP : |BROYD|= 0.555D-03 |PRATT|= 0.211D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.196D-02 |PRATT|= 0.865D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902845 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.569 0.000 0.000 -85.569 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.569 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE515:515. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45088E+00 :EFG001: EFG = 1.96530 *10**21 V / m**2 V20 TOT/SRF= 1.70200 -0.02503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98265 0.00000 0.00000 -0.98265 0.00000 0.00000 0.00000 -0.98265 0.00000 0.00000 -0.98265 0.00000 0.00000 0.00000 1.96530 0.00000 0.00000 1.96530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65356 *10**21 V / m**2 V20 TOT/SRF= 2.29805 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32678 0.00000 0.00000 -1.32678 0.00000 0.00000 0.00000 -1.32678 0.00000 0.00000 -1.32678 0.00000 0.00000 0.00000 2.65356 0.00000 0.00000 2.65356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81224 *10**21 V / m**2 V20 TOT/SRF= -0.70342 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40612 0.00000 0.00000 0.40612 0.00000 0.00000 0.00000 0.40612 0.00000 0.00000 0.40612 0.00000 0.00000 0.00000 -0.81224 0.00000 0.00000 -0.81224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.321 0.000 0.000 -350.321 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336068E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923243E-02 :DEN : DENSITY INTEGRALS = -6541.700451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08461 -0.08461 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74690 -0.08461 -0.66229 v5,v5c,v5x -0.74690 -0.08461 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99553 -0.76657 v5,v5c,v5x -1.76210 -0.99553 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254980 -3.4254980 -3.4190867 -3.4190070 -3.4190070 :EIG00006: -3.4176497 -2.4779664 -2.0548084 -2.0548084 -2.0546884 :EIG00011: -2.0546884 -2.0546331 -2.0537677 -2.0533443 -2.0533069 :EIG00016: -2.0525000 -2.0522403 -1.0822608 -1.0822608 -1.0810804 :EIG00021: -0.3962472 -0.2535789 0.0990415 0.2381348 0.2507929 :EIG00026: 0.2507929 0.3004164 0.3411425 0.3411425 0.4095690 :EIG00031: 0.4164256 0.4625546 0.4815632 0.4815632 0.5099980 :EIG00036: 0.6165126 0.6656938 0.6656938 0.7163481 0.7706815 :EIG00041: 0.8427043 0.8546671 0.8592705 0.8879147 0.8879147 :EIG00046: 0.9089057 1.1133646 1.1964180 1.1964180 1.2130099 :EIG00051: 1.2539040 1.2539040 1.4579013 1.4732194 1.4738440 :EIG00056: 1.4738440 1.4876795 1.5586383 1.6443936 1.6870701 :EIG00061: 1.8240482 1.8338527 1.8985741 1.8985741 1.9211184 :EIG00066: 1.9211184 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250793 0.282354 2.00000000 :BAN00027: 27 0.262958 0.309047 2.00000000 :BAN00028: 28 0.294173 0.341143 2.00000000 :BAN00029: 29 0.313972 0.373945 2.00000000 :BAN00030: 30 0.348937 0.414043 2.00000000 :BAN00031: 31 0.353304 0.462678 2.00000000 :BAN00032: 32 0.396013 0.470866 2.00000000 :BAN00033: 33 0.402665 0.484879 1.96486573 :BAN00034: 34 0.427451 0.515452 1.74963321 :BAN00035: 35 0.441460 0.567644 0.27596548 :BAN00036: 36 0.465347 0.631989 0.00953558 :BAN00037: 37 0.528824 0.673258 0.00000000 :BAN00038: 38 0.533751 0.737207 0.00000000 :BAN00039: 39 0.675684 0.800620 0.00000000 :BAN00040: 40 0.728151 0.839325 0.00000000 :BAN00041: 41 0.789266 0.889582 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129451 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2208 0.0310 2.1344 4.3333 0.0000 1.2470 1.2933 1.1690 2.5114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1423 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.936872 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5005 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.620906 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280060 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.766996 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728810801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318516339 Ry :2S 001: 2S -59.244898492 Ry :2PP001: 2P* -50.946888017 Ry :2P 001: 2P -50.029484426 Ry :3S 001: 3S -5.914269117 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.030 0.000 0.000 265.030 :1S 002: 1S -860.156918393 Ry :2S 002: 2S -108.289612919 Ry :2PP002: 2P* -96.646122145 Ry :2P 002: 2P -93.958843769 Ry :3S 002: 3S -13.047681993 Ry :3PP002: 3P* -9.136691386 Ry :3P 002: 3P -8.767678873 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255674446 Ry :2S 003: 2S -29.454111851 Ry :2PP003: 2P* -23.783356280 Ry :2P 003: 2P -23.512286754 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011870 0.000000 14883.067721 14889.079591 :RTO002: 2 39.351768 0.000000 34991.528623 35030.880391 :RTO003: 3 61.081388 0.000000 6037.130497 6098.211884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800604 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902845 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001121 :DIS : CHARGE DISTANCE ( 0.0003263 for atom 1 spin 1) 0.0002380 :BIG check (qbig,qrms,qtot) 0.109D-03 0.178D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01640 DISTAN 0.0001296 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002866 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 0.8663 Expected 0.1160 Next 0.1245 All 0.8588 :INFO : Bounds 0.641D-01 0.200D+00 0.803D+00 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 5.149 RED 0.866 PRED 0.116 NEXT 0.125 :INFO : DMIXM and Projections 0.641D-01 0.125D+00 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.208D-03 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.863D-03 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.291 0.000 0.000 -85.291 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.291 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.291000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE516:516. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45088E+00 :EFG001: EFG = 1.95743 *10**21 V / m**2 V20 TOT/SRF= 1.69519 -0.02505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97872 0.00000 0.00000 -0.97872 0.00000 0.00000 0.00000 -0.97872 0.00000 0.00000 -0.97872 0.00000 0.00000 0.00000 1.95743 0.00000 0.00000 1.95743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65189 *10**21 V / m**2 V20 TOT/SRF= 2.29660 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32594 0.00000 0.00000 -1.32594 0.00000 0.00000 0.00000 -1.32594 0.00000 0.00000 -1.32594 0.00000 0.00000 0.00000 2.65189 0.00000 0.00000 2.65189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37905E+00 :EFG003: EFG = -0.81157 *10**21 V / m**2 V20 TOT/SRF= -0.70284 -0.04026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40578 0.00000 0.00000 0.40578 0.00000 0.00000 0.00000 0.40578 0.00000 0.00000 0.40578 0.00000 0.00000 0.00000 -0.81157 0.00000 0.00000 -0.81157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.243 0.000 0.000 -350.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335656E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335656E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5922363E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5922363E-02 :DEN : DENSITY INTEGRALS = -6541.700231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74689 -0.08460 -0.66229 v5,v5c,v5x -0.74689 -0.08460 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99553 -0.76657 v5,v5c,v5x -1.76210 -0.99553 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255104 -3.4255104 -3.4190767 -3.4190194 -3.4190194 :EIG00006: -3.4176397 -2.4779656 -2.0548102 -2.0548102 -2.0546902 :EIG00011: -2.0546902 -2.0546351 -2.0537696 -2.0533456 -2.0533082 :EIG00016: -2.0525014 -2.0522417 -1.0822586 -1.0822586 -1.0810806 :EIG00021: -0.3962488 -0.2535801 0.0990390 0.2381247 0.2507929 :EIG00026: 0.2507929 0.3004035 0.3411419 0.3411419 0.4095720 :EIG00031: 0.4164292 0.4625386 0.4815629 0.4815629 0.5099842 :EIG00036: 0.6165164 0.6656955 0.6656955 0.7163486 0.7706771 :EIG00041: 0.8427084 0.8546620 0.8592714 0.8879157 0.8879157 :EIG00046: 0.9089070 1.1133681 1.1964147 1.1964147 1.2130082 :EIG00051: 1.2539032 1.2539032 1.4578998 1.4732211 1.4738454 :EIG00056: 1.4738454 1.4876769 1.5586368 1.6443935 1.6870722 :EIG00061: 1.8240498 1.8338505 1.8985727 1.8985727 1.9211194 :EIG00066: 1.9211194 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250793 0.282350 2.00000000 :BAN00027: 27 0.262949 0.309035 2.00000000 :BAN00028: 28 0.294170 0.341142 2.00000000 :BAN00029: 29 0.313968 0.373937 2.00000000 :BAN00030: 30 0.348930 0.414046 2.00000000 :BAN00031: 31 0.353302 0.462662 2.00000000 :BAN00032: 32 0.396008 0.470864 2.00000000 :BAN00033: 33 0.402660 0.484879 1.96486925 :BAN00034: 34 0.427451 0.515453 1.74961258 :BAN00035: 35 0.441460 0.567642 0.27597542 :BAN00036: 36 0.465343 0.631993 0.00954276 :BAN00037: 37 0.528819 0.673260 0.00000000 :BAN00038: 38 0.533745 0.737202 0.00000000 :BAN00039: 39 0.675681 0.800621 0.00000000 :BAN00040: 40 0.728153 0.839324 0.00000000 :BAN00041: 41 0.789268 0.889583 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2208 0.0310 2.1344 4.3333 0.0000 1.2470 1.2934 1.1691 2.5113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1424 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.943989 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5005 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.620834 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.766954 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728981111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318500101 Ry :2S 001: 2S -59.244890949 Ry :2PP001: 2P* -50.946879252 Ry :2P 001: 2P -50.029475771 Ry :3S 001: 3S -5.914273908 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.030 0.000 0.000 265.030 :1S 002: 1S -860.156922529 Ry :2S 002: 2S -108.289615852 Ry :2PP002: 2P* -96.646125268 Ry :2P 002: 2P -93.958846869 Ry :3S 002: 3S -13.047683711 Ry :3PP002: 3P* -9.136693105 Ry :3P 002: 3P -8.767680578 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255698529 Ry :2S 003: 2S -29.454122994 Ry :2PP003: 2P* -23.783368827 Ry :2P 003: 2P -23.512299214 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011900 0.000000 14883.067786 14889.079687 :RTO002: 2 39.351769 0.000000 34991.528820 35030.880589 :RTO003: 3 61.081425 0.000000 6037.130656 6098.212081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905143 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002079 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001044 :DIS : CHARGE DISTANCE ( 0.0002889 for atom 1 spin 1) 0.0002196 :BIG check (qbig,qrms,qtot) 0.963D-04 0.163D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01641 DISTAN 0.0001189 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002571 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.9075 Expected 0.1245 Next 0.1147 All 0.8984 :INFO : Bounds 0.713D-01 0.200D+00 0.872D+00 0.713D-01 :DIRM : MEMORY 8/8 RESCALE 4.983 RED 0.908 PRED 0.125 NEXT 0.115 :INFO : DMIXM and Projections 0.713D-01 0.115D+00 :DIRP : |BROYD|= 0.449D-03 |PRATT|= 0.206D-03 ANGLE= 50.1 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.862D-03 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989316 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.213 0.000 0.000 -85.213 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.213 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.213000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE517:517. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.96694 *10**21 V / m**2 V20 TOT/SRF= 1.70342 -0.02507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98347 0.00000 0.00000 -0.98347 0.00000 0.00000 0.00000 -0.98347 0.00000 0.00000 -0.98347 0.00000 0.00000 0.00000 1.96694 0.00000 0.00000 1.96694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64914 *10**21 V / m**2 V20 TOT/SRF= 2.29423 0.00776 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32457 0.00000 0.00000 -1.32457 0.00000 0.00000 0.00000 -1.32457 0.00000 0.00000 -1.32457 0.00000 0.00000 0.00000 2.64914 0.00000 0.00000 2.64914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81304 *10**21 V / m**2 V20 TOT/SRF= -0.70411 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40652 0.00000 0.00000 0.40652 0.00000 0.00000 0.00000 0.40652 0.00000 0.00000 0.40652 0.00000 0.00000 0.00000 -0.81304 0.00000 0.00000 -0.81304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.798 0.000 0.000 -350.798 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5922801E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5922801E-02 :DEN : DENSITY INTEGRALS = -6541.700512 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74688 -0.08459 -0.66229 v5,v5c,v5x -0.74688 -0.08459 -0.66229 :VZERY:v0,v0c,v0x -1.76210 -0.99553 -0.76657 v5,v5c,v5x -1.76210 -0.99553 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255234 -3.4255234 -3.4190675 -3.4190324 -3.4190324 :EIG00006: -3.4176305 -2.4779557 -2.0548099 -2.0548099 -2.0546899 :EIG00011: -2.0546899 -2.0546344 -2.0537690 -2.0533462 -2.0533088 :EIG00016: -2.0525022 -2.0522425 -1.0822491 -1.0822491 -1.0810706 :EIG00021: -0.3962517 -0.2535829 0.0990383 0.2381126 0.2507908 :EIG00026: 0.2507908 0.3003889 0.3411386 0.3411386 0.4095750 :EIG00031: 0.4164312 0.4625205 0.4815614 0.4815614 0.5099696 :EIG00036: 0.6165229 0.6656980 0.6656980 0.7163473 0.7706745 :EIG00041: 0.8427175 0.8546540 0.8592786 0.8879212 0.8879212 :EIG00046: 0.9089055 1.1133716 1.1964115 1.1964115 1.2130095 :EIG00051: 1.2539018 1.2539018 1.4578996 1.4732214 1.4738466 :EIG00056: 1.4738466 1.4876731 1.5586347 1.6443920 1.6870795 :EIG00061: 1.8240467 1.8338450 1.8985719 1.8985719 1.9211194 :EIG00066: 1.9211194 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250791 0.282347 2.00000000 :BAN00027: 27 0.262939 0.309021 2.00000000 :BAN00028: 28 0.294165 0.341139 2.00000000 :BAN00029: 29 0.313962 0.373927 2.00000000 :BAN00030: 30 0.348923 0.414048 2.00000000 :BAN00031: 31 0.353298 0.462644 2.00000000 :BAN00032: 32 0.396003 0.470862 2.00000000 :BAN00033: 33 0.402653 0.484877 1.96487712 :BAN00034: 34 0.427450 0.515455 1.74959016 :BAN00035: 35 0.441458 0.567640 0.27598852 :BAN00036: 36 0.465340 0.631999 0.00954420 :BAN00037: 37 0.528813 0.673262 0.00000000 :BAN00038: 38 0.533739 0.737197 0.00000000 :BAN00039: 39 0.675679 0.800622 0.00000000 :BAN00040: 40 0.728158 0.839326 0.00000000 :BAN00041: 41 0.789271 0.889588 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2208 0.0310 2.1344 4.3333 0.0000 1.2469 1.2935 1.1691 2.5112 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1424 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.951056 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5005 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.621443 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280023 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.767058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729098456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318474224 Ry :2S 001: 2S -59.244877755 Ry :2PP001: 2P* -50.946864149 Ry :2P 001: 2P -50.029460839 Ry :3S 001: 3S -5.914279086 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.304 0.000 0.000 265.304 :1S 002: 1S -860.156922677 Ry :2S 002: 2S -108.289615790 Ry :2PP002: 2P* -96.646125192 Ry :2P 002: 2P -93.958846799 Ry :3S 002: 3S -13.047683777 Ry :3PP002: 3P* -9.136693157 Ry :3P 002: 3P -8.767680626 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255692448 Ry :2S 003: 2S -29.454115333 Ry :2PP003: 2P* -23.783361338 Ry :2P 003: 2P -23.512291714 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011949 0.000000 14883.069726 14889.081675 :RTO002: 2 39.351696 0.000000 34991.529316 35030.881012 :RTO003: 3 61.081361 0.000000 6037.130760 6098.212121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000838 :DIS : CHARGE DISTANCE ( 0.0002464 for atom 1 spin 1) 0.0001906 :BIG check (qbig,qrms,qtot) 0.821D-04 0.141D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01648 DISTAN 0.0001052 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002190 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 0.8684 Expected 0.1147 Next 0.1157 All 0.8535 :INFO : Bounds 0.836D-01 0.200D+00 0.864D+00 0.836D-01 :DIRM : MEMORY 8/8 RESCALE 4.819 RED 0.868 PRED 0.115 NEXT 0.116 :INFO : DMIXM and Projections 0.836D-01 0.116D+00 :DIRP : |BROYD|= 0.269D-03 |PRATT|= 0.206D-03 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.860D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.494 0.000 0.000 -85.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE518:518. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45086E+00 :EFG001: EFG = 1.97128 *10**21 V / m**2 V20 TOT/SRF= 1.70717 -0.02509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98564 0.00000 0.00000 -0.98564 0.00000 0.00000 0.00000 -0.98564 0.00000 0.00000 -0.98564 0.00000 0.00000 0.00000 1.97128 0.00000 0.00000 1.97128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64668 *10**21 V / m**2 V20 TOT/SRF= 2.29209 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32334 0.00000 0.00000 -1.32334 0.00000 0.00000 0.00000 -1.32334 0.00000 0.00000 -1.32334 0.00000 0.00000 0.00000 2.64668 0.00000 0.00000 2.64668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81380 *10**21 V / m**2 V20 TOT/SRF= -0.70477 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40690 0.00000 0.00000 0.40690 0.00000 0.00000 0.00000 0.40690 0.00000 0.00000 0.40690 0.00000 0.00000 0.00000 -0.81380 0.00000 0.00000 -0.81380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.251 0.000 0.000 -351.251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4334266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923220E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923220E-02 :DEN : DENSITY INTEGRALS = -6541.701192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74688 -0.08459 -0.66229 v5,v5c,v5x -0.74688 -0.08459 -0.66229 :VZERY:v0,v0c,v0x -1.76209 -0.99552 -0.76657 v5,v5c,v5x -1.76209 -0.99552 -0.76657 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255316 -3.4255316 -3.4190600 -3.4190406 -3.4190406 :EIG00006: -3.4176229 -2.4779496 -2.0548033 -2.0548033 -2.0546833 :EIG00011: -2.0546833 -2.0546274 -2.0537620 -2.0533405 -2.0533031 :EIG00016: -2.0524966 -2.0522369 -1.0822434 -1.0822434 -1.0810647 :EIG00021: -0.3962524 -0.2535833 0.0990394 0.2381055 0.2507904 :EIG00026: 0.2507904 0.3003799 0.3411375 0.3411375 0.4095781 :EIG00031: 0.4164333 0.4625091 0.4815612 0.4815612 0.5099604 :EIG00036: 0.6165266 0.6657006 0.6657006 0.7163469 0.7706745 :EIG00041: 0.8427228 0.8546493 0.8592830 0.8879241 0.8879241 :EIG00046: 0.9089051 1.1133738 1.1964105 1.1964105 1.2130119 :EIG00051: 1.2539015 1.2539015 1.4579001 1.4732219 1.4738478 :EIG00056: 1.4738478 1.4876709 1.5586337 1.6443911 1.6870841 :EIG00061: 1.8240449 1.8338421 1.8985716 1.8985716 1.9211195 :EIG00066: 1.9211195 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250790 0.282345 2.00000000 :BAN00027: 27 0.262933 0.309013 2.00000000 :BAN00028: 28 0.294163 0.341137 2.00000000 :BAN00029: 29 0.313959 0.373921 2.00000000 :BAN00030: 30 0.348918 0.414050 2.00000000 :BAN00031: 31 0.353295 0.462633 2.00000000 :BAN00032: 32 0.396000 0.470862 2.00000000 :BAN00033: 33 0.402650 0.484877 1.96488309 :BAN00034: 34 0.427451 0.515458 1.74957381 :BAN00035: 35 0.441458 0.567639 0.27600036 :BAN00036: 36 0.465340 0.632003 0.00954274 :BAN00037: 37 0.528810 0.673265 0.00000000 :BAN00038: 38 0.533736 0.737195 0.00000000 :BAN00039: 39 0.675680 0.800623 0.00000000 :BAN00040: 40 0.728161 0.839328 0.00000000 :BAN00041: 41 0.789273 0.889592 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129569 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2209 0.0310 2.1344 4.3333 0.0000 1.2469 1.2936 1.1692 2.5112 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1424 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.956086 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5005 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.622035 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280011 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.767093 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729017882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318463295 Ry :2S 001: 2S -59.244872012 Ry :2PP001: 2P* -50.946857604 Ry :2P 001: 2P -50.029454366 Ry :3S 001: 3S -5.914281814 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.549 0.000 0.000 265.549 :1S 002: 1S -860.156909584 Ry :2S 002: 2S -108.289604558 Ry :2PP002: 2P* -96.646113594 Ry :2P 002: 2P -93.958835252 Ry :3S 002: 3S -13.047677174 Ry :3PP002: 3P* -9.136686593 Ry :3P 002: 3P -8.767674146 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255676516 Ry :2S 003: 2S -29.454105040 Ry :2PP003: 2P* -23.783350435 Ry :2P 003: 2P -23.512280847 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011978 0.000000 14883.070701 14889.082679 :RTO002: 2 39.351581 0.000000 34991.529410 35030.880991 :RTO003: 3 61.081301 0.000000 6037.130734 6098.212035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904870 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000728 :DIS : CHARGE DISTANCE ( 0.0002215 for atom 1 spin 1) 0.0001709 :BIG check (qbig,qrms,qtot) 0.738D-04 0.127D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01652 DISTAN 0.0000954 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001932 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.8943 Expected 0.1157 Next 0.0341 All 0.8837 :INFO : Bounds 0.945D-01 0.200D+00 0.294D+01 0.945D-01 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 0.894 PRED 0.116 NEXT 0.034 :INFO : DMIXM and Projections 0.945D-01 0.341D-01 :DIRP : |BROYD|= 0.542D-03 |PRATT|= 0.205D-03 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.859D-03 ANGLE= 18.1 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289775 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989334 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.702 0.000 0.000 -85.702 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.702 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.702000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE519:519. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45086E+00 :EFG001: EFG = 1.96157 *10**21 V / m**2 V20 TOT/SRF= 1.69877 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98078 0.00000 0.00000 -0.98078 0.00000 0.00000 0.00000 -0.98078 0.00000 0.00000 -0.98078 0.00000 0.00000 0.00000 1.96157 0.00000 0.00000 1.96157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63882 *10**21 V / m**2 V20 TOT/SRF= 2.28528 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31941 0.00000 0.00000 -1.31941 0.00000 0.00000 0.00000 -1.31941 0.00000 0.00000 -1.31941 0.00000 0.00000 0.00000 2.63882 0.00000 0.00000 2.63882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81323 *10**21 V / m**2 V20 TOT/SRF= -0.70428 -0.04026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40662 0.00000 0.00000 0.40662 0.00000 0.00000 0.00000 0.40662 0.00000 0.00000 0.40662 0.00000 0.00000 0.00000 -0.81323 0.00000 0.00000 -0.81323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.161 0.000 0.000 -352.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332959E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923771E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923771E-02 :DEN : DENSITY INTEGRALS = -6541.703707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08458 -0.08458 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74686 -0.08458 -0.66229 v5,v5c,v5x -0.74686 -0.08458 -0.66229 :VZERY:v0,v0c,v0x -1.76209 -0.99553 -0.76656 v5,v5c,v5x -1.76209 -0.99553 -0.76656 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255513 -3.4255513 -3.4190603 -3.4190603 -3.4190381 :EIG00006: -3.4176010 -2.4779410 -2.0547713 -2.0547713 -2.0546513 :EIG00011: -2.0546513 -2.0545945 -2.0537291 -2.0533113 -2.0532739 :EIG00016: -2.0524673 -2.0522076 -1.0822351 -1.0822351 -1.0810585 :EIG00021: -0.3962486 -0.2535787 0.0990462 0.2380927 0.2507932 :EIG00026: 0.2507932 0.3003612 0.3411392 0.3411392 0.4095884 :EIG00031: 0.4164418 0.4624835 0.4815632 0.4815632 0.5099392 :EIG00036: 0.6165310 0.6657088 0.6657088 0.7163486 0.7706784 :EIG00041: 0.8427298 0.8546420 0.8592883 0.8879262 0.8879262 :EIG00046: 0.9089079 1.1133788 1.1964119 1.1964119 1.2130205 :EIG00051: 1.2539035 1.2539035 1.4579024 1.4732243 1.4738517 :EIG00056: 1.4738517 1.4876678 1.5586325 1.6443897 1.6870912 :EIG00061: 1.8240459 1.8338410 1.8985718 1.8985718 1.9211210 :EIG00066: 1.9211210 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250793 0.282345 2.00000000 :BAN00027: 27 0.262923 0.308996 2.00000000 :BAN00028: 28 0.294161 0.341139 2.00000000 :BAN00029: 29 0.313955 0.373909 2.00000000 :BAN00030: 30 0.348911 0.414058 2.00000000 :BAN00031: 31 0.353294 0.462607 2.00000000 :BAN00032: 32 0.395997 0.470863 2.00000000 :BAN00033: 33 0.402645 0.484880 1.96489865 :BAN00034: 34 0.427455 0.515468 1.74953657 :BAN00035: 35 0.441460 0.567640 0.27604093 :BAN00036: 36 0.465345 0.632008 0.00953488 :BAN00037: 37 0.528805 0.673272 0.00000000 :BAN00038: 38 0.533731 0.737194 0.00000000 :BAN00039: 39 0.675683 0.800625 0.00000000 :BAN00040: 40 0.728164 0.839329 0.00000000 :BAN00041: 41 0.789277 0.889595 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2209 0.0310 2.1344 4.3333 0.0000 1.2468 1.2938 1.1692 2.5111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1425 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.969303 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691474 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5005 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.623657 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280003 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.766947 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728433922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318474594 Ry :2S 001: 2S -59.244879245 Ry :2PP001: 2P* -50.946865384 Ry :2P 001: 2P -50.029462097 Ry :3S 001: 3S -5.914287579 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.150 0.000 0.000 266.150 :1S 002: 1S -860.156845033 Ry :2S 002: 2S -108.289549603 Ry :2PP002: 2P* -96.646056909 Ry :2P 002: 2P -93.958778797 Ry :3S 002: 3S -13.047644239 Ry :3PP002: 3P* -9.136653890 Ry :3P 002: 3P -8.767641866 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255610238 Ry :2S 003: 2S -29.454070447 Ry :2PP003: 2P* -23.783312411 Ry :2P 003: 2P -23.512243033 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012015 0.000000 14883.070311 14889.082326 :RTO002: 2 39.351164 0.000000 34991.528610 35030.879774 :RTO003: 3 61.081140 0.000000 6037.130331 6098.211470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2800027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001194 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000635 :DIS : CHARGE DISTANCE ( 0.0001770 for atom 1 spin 1) 0.0001313 :BIG check (qbig,qrms,qtot) 0.590D-04 0.976D-04 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 10.01658 DISTAN 0.0000675 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0001369 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.7082 Expected 0.0341 Next 0.0385 All 0.7083 :INFO : Bounds 0.133D+00 0.200D+00 0.260D+01 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 4.519 RED 0.708 PRED 0.034 NEXT 0.038 :INFO : DMIXM and Projections 0.133D+00 0.385D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.198D-03 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.480D-03 |PRATT|= 0.857D-03 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.011 0.000 0.000 -86.011 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.011 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE520:520. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.95835 *10**21 V / m**2 V20 TOT/SRF= 1.69598 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97918 0.00000 0.00000 -0.97918 0.00000 0.00000 0.00000 -0.97918 0.00000 0.00000 -0.97918 0.00000 0.00000 0.00000 1.95835 0.00000 0.00000 1.95835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63701 *10**21 V / m**2 V20 TOT/SRF= 2.28372 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31851 0.00000 0.00000 -1.31851 0.00000 0.00000 0.00000 -1.31851 0.00000 0.00000 -1.31851 0.00000 0.00000 0.00000 2.63701 0.00000 0.00000 2.63701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37906E+00 :EFG003: EFG = -0.81294 *10**21 V / m**2 V20 TOT/SRF= -0.70403 -0.04025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40647 0.00000 0.00000 0.40647 0.00000 0.00000 0.00000 0.40647 0.00000 0.00000 0.40647 0.00000 0.00000 0.00000 -0.81294 0.00000 0.00000 -0.81294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.322 0.000 0.000 -352.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5923787E-02 :DEN : DENSITY INTEGRALS = -6541.703973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08457 -0.08457 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74686 -0.08457 -0.66229 v5,v5c,v5x -0.74686 -0.08457 -0.66229 :VZERY:v0,v0c,v0x -1.76209 -0.99553 -0.76656 v5,v5c,v5x -1.76209 -0.99553 -0.76656 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255565 -3.4255565 -3.4190656 -3.4190656 -3.4190339 :EIG00006: -3.4175968 -2.4779369 -2.0547680 -2.0547680 -2.0546480 :EIG00011: -2.0546480 -2.0545910 -2.0537256 -2.0533085 -2.0532711 :EIG00016: -2.0524644 -2.0522047 -1.0822309 -1.0822309 -1.0810552 :EIG00021: -0.3962487 -0.2535787 0.0990471 0.2380888 0.2507929 :EIG00026: 0.2507929 0.3003557 0.3411387 0.3411387 0.4095901 :EIG00031: 0.4164429 0.4624767 0.4815629 0.4815629 0.5099333 :EIG00036: 0.6165336 0.6657104 0.6657104 0.7163491 0.7706784 :EIG00041: 0.8427336 0.8546399 0.8592909 0.8879280 0.8879280 :EIG00046: 0.9089080 1.1133805 1.1964115 1.1964115 1.2130221 :EIG00051: 1.2539037 1.2539037 1.4579027 1.4732246 1.4738526 :EIG00056: 1.4738526 1.4876671 1.5586318 1.6443894 1.6870941 :EIG00061: 1.8240463 1.8338409 1.8985720 1.8985720 1.9211216 :EIG00066: 1.9211216 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250793 0.282344 2.00000000 :BAN00027: 27 0.262920 0.308991 2.00000000 :BAN00028: 28 0.294160 0.341139 2.00000000 :BAN00029: 29 0.313953 0.373906 2.00000000 :BAN00030: 30 0.348908 0.414059 2.00000000 :BAN00031: 31 0.353293 0.462600 2.00000000 :BAN00032: 32 0.395995 0.470863 2.00000000 :BAN00033: 33 0.402643 0.484879 1.96490098 :BAN00034: 34 0.427456 0.515469 1.74952298 :BAN00035: 35 0.441460 0.567640 0.27604370 :BAN00036: 36 0.465345 0.632010 0.00953233 :BAN00037: 37 0.528803 0.673274 0.00000000 :BAN00038: 38 0.533729 0.737193 0.00000000 :BAN00039: 39 0.675684 0.800626 0.00000000 :BAN00040: 40 0.728167 0.839330 0.00000000 :BAN00041: 41 0.789279 0.889597 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56692 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2209 0.0310 2.1344 4.3333 0.0000 1.2468 1.2938 1.1692 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1425 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.972309 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4926 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5005 0.2531 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.623968 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2860 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.766905 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728396752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318475678 Ry :2S 001: 2S -59.244879956 Ry :2PP001: 2P* -50.946866130 Ry :2P 001: 2P -50.029462840 Ry :3S 001: 3S -5.914289612 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.260 0.000 0.000 266.260 :1S 002: 1S -860.156839289 Ry :2S 002: 2S -108.289544847 Ry :2PP002: 2P* -96.646052000 Ry :2P 002: 2P -93.958773907 Ry :3S 002: 3S -13.047640928 Ry :3PP002: 3P* -9.136650595 Ry :3P 002: 3P -8.767638599 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255597353 Ry :2S 003: 2S -29.454062234 Ry :2PP003: 2P* -23.783303691 Ry :2P 003: 2P -23.512234344 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012033 0.000000 14883.070049 14889.082082 :RTO002: 2 39.351102 0.000000 34991.528511 35030.879613 :RTO003: 3 61.081092 0.000000 6037.130265 6098.211357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904336 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000582 :DIS : CHARGE DISTANCE ( 0.0001594 for atom 1 spin 1) 0.0001192 :BIG check (qbig,qrms,qtot) 0.531D-04 0.884D-04 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01660 DISTAN 0.0000611 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0001242 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.9064 Expected 0.0385 Next 0.1244 All 0.9076 :INFO : Bounds 0.147D+00 0.200D+00 0.804D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 4.475 RED 0.906 PRED 0.038 NEXT 0.124 :INFO : DMIXM and Projections 0.147D+00 0.124D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.196D-03 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.469D-02 |PRATT|= 0.857D-03 ANGLE= 17.5 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903505 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.062 0.000 0.000 -86.062 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.062 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE521:521. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.93950 *10**21 V / m**2 V20 TOT/SRF= 1.67965 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96975 0.00000 0.00000 -0.96975 0.00000 0.00000 0.00000 -0.96975 0.00000 0.00000 -0.96975 0.00000 0.00000 0.00000 1.93950 0.00000 0.00000 1.93950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62159 *10**21 V / m**2 V20 TOT/SRF= 2.27036 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31079 0.00000 0.00000 -1.31079 0.00000 0.00000 0.00000 -1.31079 0.00000 0.00000 -1.31079 0.00000 0.00000 0.00000 2.62159 0.00000 0.00000 2.62159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81158 *10**21 V / m**2 V20 TOT/SRF= -0.70285 -0.04021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40579 0.00000 0.00000 0.40579 0.00000 0.00000 0.00000 0.40579 0.00000 0.00000 0.40579 0.00000 0.00000 0.00000 -0.81158 0.00000 0.00000 -0.81158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.512 0.000 0.000 -353.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924063E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924063E-02 :DEN : DENSITY INTEGRALS = -6541.705987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66229 v5,v5c,v5x -0.74682 -0.08453 -0.66229 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255950 -3.4255950 -3.4191040 -3.4191040 -3.4189832 :EIG00006: -3.4175460 -2.4779032 -2.0547514 -2.0547514 -2.0546314 :EIG00011: -2.0546314 -2.0545732 -2.0537078 -2.0532957 -2.0532583 :EIG00016: -2.0524514 -2.0521917 -1.0821965 -1.0821965 -1.0810271 :EIG00021: -0.3962516 -0.2535804 0.0990523 0.2380542 0.2507945 :EIG00026: 0.2507945 0.3003110 0.3411362 0.3411362 0.4096121 :EIG00031: 0.4164619 0.4624211 0.4815657 0.4815657 0.5098884 :EIG00036: 0.6165570 0.6657268 0.6657268 0.7163523 0.7706759 :EIG00041: 0.8427660 0.8546214 0.8593141 0.8879447 0.8879447 :EIG00046: 0.9089108 1.1133965 1.1964057 1.1964057 1.2130332 :EIG00051: 1.2539040 1.2539040 1.4579045 1.4732265 1.4738615 :EIG00056: 1.4738615 1.4876588 1.5586271 1.6443877 1.6871195 :EIG00061: 1.8240490 1.8338368 1.8985729 1.8985729 1.9211272 :EIG00066: 1.9211272 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250794 0.282338 2.00000000 :BAN00027: 27 0.262891 0.308950 2.00000000 :BAN00028: 28 0.294151 0.341136 2.00000000 :BAN00029: 29 0.313941 0.373878 2.00000000 :BAN00030: 30 0.348889 0.414077 2.00000000 :BAN00031: 31 0.353286 0.462544 2.00000000 :BAN00032: 32 0.395985 0.470864 2.00000000 :BAN00033: 33 0.402632 0.484883 1.96492819 :BAN00034: 34 0.427464 0.515486 1.74943510 :BAN00035: 35 0.441465 0.567640 0.27609651 :BAN00036: 36 0.465344 0.632035 0.00954020 :BAN00037: 37 0.528794 0.673290 0.00000000 :BAN00038: 38 0.533717 0.737184 0.00000000 :BAN00039: 39 0.675684 0.800635 0.00000000 :BAN00040: 40 0.728186 0.839337 0.00000000 :BAN00041: 41 0.789292 0.889615 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2210 0.0310 2.1344 4.3333 0.0000 1.2467 1.2942 1.1694 2.5108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2178 0.3982 0.2525 6.1426 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.000655 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4926 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2789 1.5004 0.2531 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.626011 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0530 0.0624 0.0431 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2647 0.2859 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.766680 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728141600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.954031245 = 26.2714832853 sum_i Sigma_oo(i)*n(i)/2= 82.5319101782 *n/2= 82.5130410478 :EORB -0.670162138946 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318439576 Ry :2S 001: 2S -59.244853143 Ry :2PP001: 2P* -50.946837665 Ry :2P 001: 2P -50.029434529 Ry :3S 001: 3S -5.914296707 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.018 0.000 0.000 267.018 :1S 002: 1S -860.156818010 Ry :2S 002: 2S -108.289527593 Ry :2PP002: 2P* -96.646034241 Ry :2P 002: 2P -93.958756216 Ry :3S 002: 3S -13.047624964 Ry :3PP002: 3P* -9.136634656 Ry :3P 002: 3P -8.767622678 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255528984 Ry :2S 003: 2S -29.454012656 Ry :2PP003: 2P* -23.783252072 Ry :2P 003: 2P -23.512182849 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.012209 0.000000 14883.069287 14889.081496 :RTO002: 2 39.350685 0.000000 34991.528443 35030.879128 :RTO003: 3 61.080784 0.000000 6037.130038 6098.210822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903505 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DIS : CHARGE DISTANCE ( 0.0000483 for atom 1 spin 1) 0.0000369 :BIG check (qbig,qrms,qtot) 0.161D-04 0.271D-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 10.01677 DISTAN 0.0000120 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000147 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.1618 Expected 0.1244 Next 0.9555 All 0.1232 :INFO : Bounds 0.294D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.291 RED 0.162 PRED 0.124 NEXT 0.956 :INFO : DMIXM and Projections 0.105D+00 0.956D+00 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.262D-04 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.749D-04 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903545 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989383 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.494 0.000 0.000 -86.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE522:522. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.94044 *10**21 V / m**2 V20 TOT/SRF= 1.68047 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97022 0.00000 0.00000 -0.97022 0.00000 0.00000 0.00000 -0.97022 0.00000 0.00000 -0.97022 0.00000 0.00000 0.00000 1.94044 0.00000 0.00000 1.94044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62109 *10**21 V / m**2 V20 TOT/SRF= 2.26993 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31054 0.00000 0.00000 -1.31054 0.00000 0.00000 0.00000 -1.31054 0.00000 0.00000 -1.31054 0.00000 0.00000 0.00000 2.62109 0.00000 0.00000 2.62109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81172 *10**21 V / m**2 V20 TOT/SRF= -0.70297 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40586 0.00000 0.00000 0.40586 0.00000 0.00000 0.00000 0.40586 0.00000 0.00000 0.40586 0.00000 0.00000 0.00000 -0.81172 0.00000 0.00000 -0.81172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.507 0.000 0.000 -353.507 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329371E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924223E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924223E-02 :DEN : DENSITY INTEGRALS = -6541.705888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255998 -3.4255998 -3.4191088 -3.4191088 -3.4189867 :EIG00006: -3.4175494 -2.4779035 -2.0547485 -2.0547485 -2.0546285 :EIG00011: -2.0546285 -2.0545702 -2.0537048 -2.0532929 -2.0532555 :EIG00016: -2.0524486 -2.0521889 -1.0821970 -1.0821970 -1.0810271 :EIG00021: -0.3962510 -0.2535796 0.0990524 0.2380525 0.2507931 :EIG00026: 0.2507931 0.3003078 0.3411354 0.3411354 0.4096099 :EIG00031: 0.4164593 0.4624169 0.4815637 0.4815637 0.5098841 :EIG00036: 0.6165566 0.6657257 0.6657257 0.7163524 0.7706757 :EIG00041: 0.8427654 0.8546202 0.8593140 0.8879444 0.8879444 :EIG00046: 0.9089100 1.1133962 1.1964057 1.1964057 1.2130332 :EIG00051: 1.2539040 1.2539040 1.4579047 1.4732268 1.4738610 :EIG00056: 1.4738610 1.4876585 1.5586264 1.6443870 1.6871192 :EIG00061: 1.8240489 1.8338365 1.8985727 1.8985727 1.9211269 :EIG00066: 1.9211269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250793 0.282337 2.00000000 :BAN00027: 27 0.262889 0.308947 2.00000000 :BAN00028: 28 0.294150 0.341135 2.00000000 :BAN00029: 29 0.313940 0.373875 2.00000000 :BAN00030: 30 0.348886 0.414074 2.00000000 :BAN00031: 31 0.353284 0.462540 2.00000000 :BAN00032: 32 0.395982 0.470863 2.00000000 :BAN00033: 33 0.402629 0.484881 1.96493054 :BAN00034: 34 0.427462 0.515484 1.74943535 :BAN00035: 35 0.441462 0.567638 0.27609959 :BAN00036: 36 0.465344 0.632034 0.00953451 :BAN00037: 37 0.528790 0.673288 0.00000000 :BAN00038: 38 0.533714 0.737183 0.00000000 :BAN00039: 39 0.675684 0.800635 0.00000000 :BAN00040: 40 0.728185 0.839337 0.00000000 :BAN00041: 41 0.789292 0.889615 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1448 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.153407 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664432 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777746 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731597691 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318450117 Ry :2S 001: 2S -59.244862030 Ry :2PP001: 2P* -50.946846812 Ry :2P 001: 2P -50.029443652 Ry :3S 001: 3S -5.914301247 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.003 0.000 0.000 267.003 :1S 002: 1S -860.156813394 Ry :2S 002: 2S -108.289523556 Ry :2PP002: 2P* -96.646030105 Ry :2P 002: 2P -93.958752093 Ry :3S 002: 3S -13.047621959 Ry :3PP002: 3P* -9.136631663 Ry :3P 002: 3P -8.767619705 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255528065 Ry :2S 003: 2S -29.454012367 Ry :2PP003: 2P* -23.783251715 Ry :2P 003: 2P -23.512182496 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010909 0.000000 14883.069408 14889.080317 :RTO002: 2 39.343774 0.000000 34991.528393 35030.872167 :RTO003: 3 61.079199 0.000000 6037.130034 6098.209233 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896046 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903545 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006545 :DIS : CHARGE DISTANCE ( 0.0014405 for atom 1 spin 1) 0.0009822 :BIG check (qbig,qrms,qtot) 0.480D-03 0.743D-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 10.01679 DISTAN 0.0002391 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005094 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 28.2838 Expected 0.9555 Next 0.0239 All 33.2194 :INFO : Bounds 0.523D-01 0.200D+00 0.419D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 4.281 RED 28.284 PRED 0.956 NEXT 0.024 :INFO : DMIXM and Projections 0.523D-01 0.239D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.261D-03 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.789D-03 |PRATT|= 0.124D-02 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814972 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903455 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.504 0.000 0.000 -86.504 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.504 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE523:523. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.94265 *10**21 V / m**2 V20 TOT/SRF= 1.68238 -0.02514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97132 0.00000 0.00000 -0.97132 0.00000 0.00000 0.00000 -0.97132 0.00000 0.00000 -0.97132 0.00000 0.00000 0.00000 1.94265 0.00000 0.00000 1.94265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62400 *10**21 V / m**2 V20 TOT/SRF= 2.27245 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31200 0.00000 0.00000 -1.31200 0.00000 0.00000 0.00000 -1.31200 0.00000 0.00000 -1.31200 0.00000 0.00000 0.00000 2.62400 0.00000 0.00000 2.62400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81186 *10**21 V / m**2 V20 TOT/SRF= -0.70309 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40593 0.00000 0.00000 0.40593 0.00000 0.00000 0.00000 0.40593 0.00000 0.00000 0.40593 0.00000 0.00000 0.00000 -0.81186 0.00000 0.00000 -0.81186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.233 0.000 0.000 -353.233 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924049E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924049E-02 :DEN : DENSITY INTEGRALS = -6541.705744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08454 -0.08454 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74683 -0.08454 -0.66229 v5,v5c,v5x -0.74683 -0.08454 -0.66229 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255871 -3.4255871 -3.4190960 -3.4190960 -3.4189887 :EIG00006: -3.4175515 -2.4779123 -2.0547531 -2.0547531 -2.0546331 :EIG00011: -2.0546331 -2.0545751 -2.0537097 -2.0532967 -2.0532593 :EIG00016: -2.0524524 -2.0521928 -1.0822057 -1.0822057 -1.0810348 :EIG00021: -0.3962504 -0.2535793 0.0990515 0.2380612 0.2507959 :EIG00026: 0.2507959 0.3003202 0.3411381 0.3411381 0.4096100 :EIG00031: 0.4164610 0.4624318 0.4815670 0.4815670 0.5098975 :EIG00036: 0.6165510 0.6657244 0.6657244 0.7163517 0.7706766 :EIG00041: 0.8427575 0.8546253 0.8593081 0.8879400 0.8879400 :EIG00046: 0.9089117 1.1133934 1.1964070 1.1964070 1.2130309 :EIG00051: 1.2539041 1.2539041 1.4579044 1.4732266 1.4738600 :EIG00056: 1.4738600 1.4876601 1.5586285 1.6443880 1.6871133 :EIG00061: 1.8240489 1.8338375 1.8985722 1.8985722 1.9211262 :EIG00066: 1.9211262 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250796 0.282339 2.00000000 :BAN00027: 27 0.262896 0.308958 2.00000000 :BAN00028: 28 0.294154 0.341138 2.00000000 :BAN00029: 29 0.313944 0.373885 2.00000000 :BAN00030: 30 0.348894 0.414076 2.00000000 :BAN00031: 31 0.353289 0.462555 2.00000000 :BAN00032: 32 0.395988 0.470864 2.00000000 :BAN00033: 33 0.402636 0.484884 1.96492107 :BAN00034: 34 0.427465 0.515484 1.74944712 :BAN00035: 35 0.441466 0.567641 0.27608982 :BAN00036: 36 0.465345 0.632029 0.00954199 :BAN00037: 37 0.528797 0.673287 0.00000000 :BAN00038: 38 0.533721 0.737186 0.00000000 :BAN00039: 39 0.675684 0.800634 0.00000000 :BAN00040: 40 0.728181 0.839335 0.00000000 :BAN00041: 41 0.789289 0.889610 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56669 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2232 0.0310 2.1342 4.3334 0.0000 1.2474 1.3007 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1448 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.148741 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.663788 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279044 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777780 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731546571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318444257 Ry :2S 001: 2S -59.244856276 Ry :2PP001: 2P* -50.946841082 Ry :2P 001: 2P -50.029437919 Ry :3S 001: 3S -5.914293552 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.843 0.000 0.000 266.843 :1S 002: 1S -860.156819413 Ry :2S 002: 2S -108.289528530 Ry :2PP002: 2P* -96.646035216 Ry :2P 002: 2P -93.958757185 Ry :3S 002: 3S -13.047626485 Ry :3PP002: 3P* -9.136636181 Ry :3P 002: 3P -8.767624216 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255546518 Ry :2S 003: 2S -29.454025838 Ry :2PP003: 2P* -23.783265730 Ry :2P 003: 2P -23.512196477 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010870 0.000000 14883.069487 14889.080357 :RTO002: 2 39.343902 0.000000 34991.528444 35030.872346 :RTO003: 3 61.079291 0.000000 6037.130093 6098.209384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814972 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903455 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006594 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006357 :DIS : CHARGE DISTANCE ( 0.0013903 for atom 1 spin 1) 0.0009470 :BIG check (qbig,qrms,qtot) 0.463D-03 0.717D-03 0.947D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01675 DISTAN 0.0002292 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004865 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.9569 Expected 0.0239 Next 0.0226 All 0.9553 :INFO : Bounds 0.548D-01 0.200D+00 0.442D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.268 RED 0.957 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.548D-01 0.226D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.261D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.538D-03 |PRATT|= 0.124D-02 ANGLE= 148.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903529 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799306 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.993996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.390 0.000 0.000 -86.390 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.390 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.390000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE524:524. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.94125 *10**21 V / m**2 V20 TOT/SRF= 1.68117 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97062 0.00000 0.00000 -0.97062 0.00000 0.00000 0.00000 -0.97062 0.00000 0.00000 -0.97062 0.00000 0.00000 0.00000 1.94125 0.00000 0.00000 1.94125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62190 *10**21 V / m**2 V20 TOT/SRF= 2.27063 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31095 0.00000 0.00000 -1.31095 0.00000 0.00000 0.00000 -1.31095 0.00000 0.00000 -1.31095 0.00000 0.00000 0.00000 2.62190 0.00000 0.00000 2.62190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81173 *10**21 V / m**2 V20 TOT/SRF= -0.70297 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40586 0.00000 0.00000 0.40586 0.00000 0.00000 0.00000 0.40586 0.00000 0.00000 0.40586 0.00000 0.00000 0.00000 -0.81173 0.00000 0.00000 -0.81173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.417 0.000 0.000 -353.417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158916E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158916E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329509E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924180E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924180E-02 :DEN : DENSITY INTEGRALS = -6541.705694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255967 -3.4255967 -3.4191057 -3.4191057 -3.4189886 :EIG00006: -3.4175513 -2.4779041 -2.0547516 -2.0547516 -2.0546316 :EIG00011: -2.0546316 -2.0545733 -2.0537080 -2.0532958 -2.0532583 :EIG00016: -2.0524514 -2.0521917 -1.0821975 -1.0821975 -1.0810274 :EIG00021: -0.3962513 -0.2535800 0.0990519 0.2380543 0.2507930 :EIG00026: 0.2507930 0.3003105 0.3411354 0.3411354 0.4096092 :EIG00031: 0.4164588 0.4624205 0.4815638 0.4815638 0.5098873 :EIG00036: 0.6165563 0.6657252 0.6657252 0.7163523 0.7706757 :EIG00041: 0.8427649 0.8546213 0.8593137 0.8879443 0.8879443 :EIG00046: 0.9089098 1.1133958 1.1964058 1.1964058 1.2130325 :EIG00051: 1.2539039 1.2539039 1.4579046 1.4732265 1.4738607 :EIG00056: 1.4738607 1.4876589 1.5586267 1.6443873 1.6871187 :EIG00061: 1.8240488 1.8338368 1.8985728 1.8985728 1.9211268 :EIG00066: 1.9211268 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250793 0.282338 2.00000000 :BAN00027: 27 0.262891 0.308949 2.00000000 :BAN00028: 28 0.294151 0.341135 2.00000000 :BAN00029: 29 0.313941 0.373877 2.00000000 :BAN00030: 30 0.348887 0.414074 2.00000000 :BAN00031: 31 0.353285 0.462544 2.00000000 :BAN00032: 32 0.395983 0.470863 2.00000000 :BAN00033: 33 0.402630 0.484881 1.96492896 :BAN00034: 34 0.427462 0.515484 1.74944014 :BAN00035: 35 0.441462 0.567639 0.27609514 :BAN00036: 36 0.465344 0.632034 0.00953576 :BAN00037: 37 0.528791 0.673288 0.00000000 :BAN00038: 38 0.533715 0.737184 0.00000000 :BAN00039: 39 0.675684 0.800635 0.00000000 :BAN00040: 40 0.728185 0.839337 0.00000000 :BAN00041: 41 0.789292 0.889615 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1448 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.151804 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664259 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777753 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731631587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318448600 Ry :2S 001: 2S -59.244860396 Ry :2PP001: 2P* -50.946845187 Ry :2P 001: 2P -50.029442027 Ry :3S 001: 3S -5.914299774 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.944 0.000 0.000 266.944 :1S 002: 1S -860.156819688 Ry :2S 002: 2S -108.289528966 Ry :2PP002: 2P* -96.646035681 Ry :2P 002: 2P -93.958757647 Ry :3S 002: 3S -13.047625130 Ry :3PP002: 3P* -9.136634811 Ry :3P 002: 3P -8.767622809 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255533165 Ry :2S 003: 2S -29.454014896 Ry :2PP003: 2P* -23.783254523 Ry :2P 003: 2P -23.512185287 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010907 0.000000 14883.069355 14889.080262 :RTO002: 2 39.343817 0.000000 34991.528447 35030.872264 :RTO003: 3 61.079212 0.000000 6037.130064 6098.209276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758948 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896102 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903529 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799306 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006823 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006547 :DIS : CHARGE DISTANCE ( 0.0014335 for atom 1 spin 1) 0.0009773 :BIG check (qbig,qrms,qtot) 0.478D-03 0.740D-03 0.977D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0002365 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005030 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 1.0329 Expected 0.0226 Next 0.0216 All 1.0338 :INFO : Bounds 0.530D-01 0.200D+00 0.463D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.260 RED 1.033 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.530D-01 0.216D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.260D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.124D-02 ANGLE= 144.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.473 0.000 0.000 -86.473 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.473 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.473000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE525:525. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45082E+00 :EFG001: EFG = 1.94127 *10**21 V / m**2 V20 TOT/SRF= 1.68119 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97063 0.00000 0.00000 -0.97063 0.00000 0.00000 0.00000 -0.97063 0.00000 0.00000 -0.97063 0.00000 0.00000 0.00000 1.94127 0.00000 0.00000 1.94127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62146 *10**21 V / m**2 V20 TOT/SRF= 2.27026 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31073 0.00000 0.00000 -1.31073 0.00000 0.00000 0.00000 -1.31073 0.00000 0.00000 -1.31073 0.00000 0.00000 0.00000 2.62146 0.00000 0.00000 2.62146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81171 *10**21 V / m**2 V20 TOT/SRF= -0.70296 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40586 0.00000 0.00000 0.40586 0.00000 0.00000 0.00000 0.40586 0.00000 0.00000 0.40586 0.00000 0.00000 0.00000 -0.81171 0.00000 0.00000 -0.81171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.470 0.000 0.000 -353.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924233E-02 :DEN : DENSITY INTEGRALS = -6541.705701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255983 -3.4255983 -3.4191073 -3.4191073 -3.4189886 :EIG00006: -3.4175514 -2.4779016 -2.0547514 -2.0547514 -2.0546314 :EIG00011: -2.0546314 -2.0545731 -2.0537078 -2.0532957 -2.0532583 :EIG00016: -2.0524514 -2.0521917 -1.0821951 -1.0821951 -1.0810252 :EIG00021: -0.3962516 -0.2535803 0.0990521 0.2380529 0.2507923 :EIG00026: 0.2507923 0.3003086 0.3411347 0.3411347 0.4096090 :EIG00031: 0.4164582 0.4624185 0.4815631 0.4815631 0.5098855 :EIG00036: 0.6165578 0.6657255 0.6657255 0.7163524 0.7706756 :EIG00041: 0.8427671 0.8546205 0.8593153 0.8879456 0.8879456 :EIG00046: 0.9089092 1.1133963 1.1964055 1.1964055 1.2130330 :EIG00051: 1.2539039 1.2539039 1.4579047 1.4732263 1.4738609 :EIG00056: 1.4738609 1.4876587 1.5586263 1.6443872 1.6871203 :EIG00061: 1.8240486 1.8338367 1.8985730 1.8985730 1.9211269 :EIG00066: 1.9211269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250792 0.282337 2.00000000 :BAN00027: 27 0.262889 0.308947 2.00000000 :BAN00028: 28 0.294150 0.341135 2.00000000 :BAN00029: 29 0.313940 0.373876 2.00000000 :BAN00030: 30 0.348886 0.414073 2.00000000 :BAN00031: 31 0.353284 0.462542 2.00000000 :BAN00032: 32 0.395982 0.470863 2.00000000 :BAN00033: 33 0.402629 0.484880 1.96493085 :BAN00034: 34 0.427461 0.515484 1.74943907 :BAN00035: 35 0.441461 0.567638 0.27609569 :BAN00036: 36 0.465343 0.632035 0.00953440 :BAN00037: 37 0.528791 0.673288 0.00000000 :BAN00038: 38 0.533714 0.737183 0.00000000 :BAN00039: 39 0.675684 0.800635 0.00000000 :BAN00040: 40 0.728187 0.839337 0.00000000 :BAN00041: 41 0.789293 0.889616 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1448 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.152302 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664368 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279017 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777747 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731644800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318448836 Ry :2S 001: 2S -59.244860524 Ry :2PP001: 2P* -50.946845310 Ry :2P 001: 2P -50.029442150 Ry :3S 001: 3S -5.914300796 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.971 0.000 0.000 266.971 :1S 002: 1S -860.156820224 Ry :2S 002: 2S -108.289529507 Ry :2PP002: 2P* -96.646036238 Ry :2P 002: 2P -93.958758202 Ry :3S 002: 3S -13.047625028 Ry :3PP002: 3P* -9.136634702 Ry :3P 002: 3P -8.767622688 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255529161 Ry :2S 003: 2S -29.454011627 Ry :2PP003: 2P* -23.783251173 Ry :2P 003: 2P -23.512181942 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010918 0.000000 14883.069317 14889.080235 :RTO002: 2 39.343799 0.000000 34991.528450 35030.872250 :RTO003: 3 61.079189 0.000000 6037.130056 6098.209245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309839 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896071 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006598 :DIS : CHARGE DISTANCE ( 0.0014432 for atom 1 spin 1) 0.0009842 :BIG check (qbig,qrms,qtot) 0.481D-03 0.745D-03 0.984D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01679 DISTAN 0.0002381 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005062 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 1.0065 Expected 0.0216 Next 0.0216 All 1.0064 :INFO : Bounds 0.527D-01 0.200D+00 0.464D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.256 RED 1.007 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.527D-01 0.216D-01 :DIRP : |BROYD|= 0.286D-05 |PRATT|= 0.260D-03 ANGLE= 118.0 DEGREES :DIRB : |BROYD|= 0.834D-05 |PRATT|= 0.124D-02 ANGLE= 98.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.499 0.000 0.000 -86.499 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.499 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.499000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE526:526. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45082E+00 :EFG001: EFG = 1.94126 *10**21 V / m**2 V20 TOT/SRF= 1.68118 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97063 0.00000 0.00000 -0.97063 0.00000 0.00000 0.00000 -0.97063 0.00000 0.00000 -0.97063 0.00000 0.00000 0.00000 1.94126 0.00000 0.00000 1.94126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62143 *10**21 V / m**2 V20 TOT/SRF= 2.27022 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31072 0.00000 0.00000 -1.31072 0.00000 0.00000 0.00000 -1.31072 0.00000 0.00000 -1.31072 0.00000 0.00000 0.00000 2.62143 0.00000 0.00000 2.62143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81171 *10**21 V / m**2 V20 TOT/SRF= -0.70296 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40585 0.00000 0.00000 0.40585 0.00000 0.00000 0.00000 0.40585 0.00000 0.00000 0.40585 0.00000 0.00000 0.00000 -0.81171 0.00000 0.00000 -0.81171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.481 0.000 0.000 -353.481 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924246E-02 :DEN : DENSITY INTEGRALS = -6541.705732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255983 -3.4255983 -3.4191073 -3.4191073 -3.4189886 :EIG00006: -3.4175514 -2.4779014 -2.0547511 -2.0547511 -2.0546311 :EIG00011: -2.0546311 -2.0545728 -2.0537074 -2.0532954 -2.0532580 :EIG00016: -2.0524511 -2.0521914 -1.0821949 -1.0821949 -1.0810251 :EIG00021: -0.3962516 -0.2535802 0.0990522 0.2380529 0.2507923 :EIG00026: 0.2507923 0.3003086 0.3411347 0.3411347 0.4096091 :EIG00031: 0.4164582 0.4624185 0.4815631 0.4815631 0.5098856 :EIG00036: 0.6165579 0.6657255 0.6657255 0.7163525 0.7706757 :EIG00041: 0.8427672 0.8546205 0.8593155 0.8879457 0.8879457 :EIG00046: 0.9089092 1.1133964 1.1964055 1.1964055 1.2130332 :EIG00051: 1.2539039 1.2539039 1.4579047 1.4732263 1.4738609 :EIG00056: 1.4738609 1.4876587 1.5586263 1.6443872 1.6871204 :EIG00061: 1.8240486 1.8338367 1.8985731 1.8985731 1.9211269 :EIG00066: 1.9211269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250792 0.282337 2.00000000 :BAN00027: 27 0.262889 0.308947 2.00000000 :BAN00028: 28 0.294150 0.341135 2.00000000 :BAN00029: 29 0.313940 0.373876 2.00000000 :BAN00030: 30 0.348886 0.414073 2.00000000 :BAN00031: 31 0.353284 0.462542 2.00000000 :BAN00032: 32 0.395982 0.470863 2.00000000 :BAN00033: 33 0.402629 0.484880 1.96493101 :BAN00034: 34 0.427461 0.515484 1.74943908 :BAN00035: 35 0.441461 0.567638 0.27609576 :BAN00036: 36 0.465344 0.632035 0.00953416 :BAN00037: 37 0.528791 0.673288 0.00000000 :BAN00038: 38 0.533714 0.737183 0.00000000 :BAN00039: 39 0.675684 0.800635 0.00000000 :BAN00040: 40 0.728187 0.839337 0.00000000 :BAN00041: 41 0.789293 0.889616 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1449 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.152284 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664367 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279017 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777740 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000020 :SUM : SUM OF EIGENVALUES = -86.731625847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318449109 Ry :2S 001: 2S -59.244860618 Ry :2PP001: 2P* -50.946845428 Ry :2P 001: 2P -50.029442266 Ry :3S 001: 3S -5.914300776 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.977 0.000 0.000 266.977 :1S 002: 1S -860.156819552 Ry :2S 002: 2S -108.289528948 Ry :2PP002: 2P* -96.646035660 Ry :2P 002: 2P -93.958757626 Ry :3S 002: 3S -13.047624689 Ry :3PP002: 3P* -9.136634365 Ry :3P 002: 3P -8.767622354 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255528046 Ry :2S 003: 2S -29.454011003 Ry :2PP003: 2P* -23.783250496 Ry :2P 003: 2P -23.512181268 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010920 0.000000 14883.069303 14889.080223 :RTO002: 2 39.343799 0.000000 34991.528439 35030.872237 :RTO003: 3 61.079187 0.000000 6037.130050 6098.209236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309928 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896073 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99610 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006593 :DIS : CHARGE DISTANCE ( 0.0014489 for atom 1 spin 1) 0.0009863 :BIG check (qbig,qrms,qtot) 0.483D-03 0.747D-03 0.986D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01679 DISTAN 0.0002385 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005068 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 1.0015 Expected 0.0216 Next 0.0215 All 1.0013 :INFO : Bounds 0.526D-01 0.200D+00 0.464D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 1.002 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.526D-01 0.215D-01 :DIRP : |BROYD|= 0.381D-04 |PRATT|= 0.260D-03 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.124D-02 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.504 0.000 0.000 -86.504 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.504 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE527:527. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.94196 *10**21 V / m**2 V20 TOT/SRF= 1.68179 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97098 0.00000 0.00000 -0.97098 0.00000 0.00000 0.00000 -0.97098 0.00000 0.00000 -0.97098 0.00000 0.00000 0.00000 1.94196 0.00000 0.00000 1.94196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62200 *10**21 V / m**2 V20 TOT/SRF= 2.27072 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31100 0.00000 0.00000 -1.31100 0.00000 0.00000 0.00000 -1.31100 0.00000 0.00000 -1.31100 0.00000 0.00000 0.00000 2.62200 0.00000 0.00000 2.62200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81181 *10**21 V / m**2 V20 TOT/SRF= -0.70305 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40590 0.00000 0.00000 0.40590 0.00000 0.00000 0.00000 0.40590 0.00000 0.00000 0.40590 0.00000 0.00000 0.00000 -0.81181 0.00000 0.00000 -0.81181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.388 0.000 0.000 -353.388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329512E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329512E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924198E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924198E-02 :DEN : DENSITY INTEGRALS = -6541.705380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256003 -3.4256003 -3.4191093 -3.4191093 -3.4189929 :EIG00006: -3.4175557 -2.4779035 -2.0547525 -2.0547525 -2.0546325 :EIG00011: -2.0546325 -2.0545743 -2.0537090 -2.0532967 -2.0532592 :EIG00016: -2.0524523 -2.0521926 -1.0821969 -1.0821969 -1.0810267 :EIG00021: -0.3962514 -0.2535801 0.0990514 0.2380529 0.2507912 :EIG00026: 0.2507912 0.3003079 0.3411341 0.3411341 0.4096066 :EIG00031: 0.4164557 0.4624175 0.4815617 0.4815617 0.5098840 :EIG00036: 0.6165568 0.6657238 0.6657238 0.7163525 0.7706749 :EIG00041: 0.8427655 0.8546203 0.8593142 0.8879448 0.8879448 :EIG00046: 0.9089087 1.1133957 1.1964055 1.1964055 1.2130321 :EIG00051: 1.2539038 1.2539038 1.4579045 1.4732267 1.4738603 :EIG00056: 1.4738603 1.4876589 1.5586261 1.6443871 1.6871190 :EIG00061: 1.8240488 1.8338367 1.8985729 1.8985729 1.9211267 :EIG00066: 1.9211267 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250791 0.282337 2.00000000 :BAN00027: 27 0.262890 0.308946 2.00000000 :BAN00028: 28 0.294150 0.341134 2.00000000 :BAN00029: 29 0.313939 0.373874 2.00000000 :BAN00030: 30 0.348885 0.414071 2.00000000 :BAN00031: 31 0.353283 0.462541 2.00000000 :BAN00032: 32 0.395981 0.470862 2.00000000 :BAN00033: 33 0.402627 0.484879 1.96493094 :BAN00034: 34 0.427459 0.515482 1.74944270 :BAN00035: 35 0.441459 0.567637 0.27609493 :BAN00036: 36 0.465343 0.632034 0.00953142 :BAN00037: 37 0.528788 0.673287 0.00000000 :BAN00038: 38 0.533712 0.737183 0.00000000 :BAN00039: 39 0.675683 0.800634 0.00000000 :BAN00040: 40 0.728185 0.839337 0.00000000 :BAN00041: 41 0.789292 0.889615 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1449 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.151529 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664340 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279016 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777768 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731738354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318454532 Ry :2S 001: 2S -59.244866289 Ry :2PP001: 2P* -50.946851109 Ry :2P 001: 2P -50.029447946 Ry :3S 001: 3S -5.914303838 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.919 0.000 0.000 266.919 :1S 002: 1S -860.156822497 Ry :2S 002: 2S -108.289531282 Ry :2PP002: 2P* -96.646038089 Ry :2P 002: 2P -93.958760042 Ry :3S 002: 3S -13.047626157 Ry :3PP002: 3P* -9.136635824 Ry :3P 002: 3P -8.767623798 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255535726 Ry :2S 003: 2S -29.454015726 Ry :2PP003: 2P* -23.783255539 Ry :2P 003: 2P -23.512186292 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010908 0.000000 14883.069457 14889.080365 :RTO002: 2 39.343809 0.000000 34991.528493 35030.872302 :RTO003: 3 61.079207 0.000000 6037.130088 6098.209295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006607 :DIS : CHARGE DISTANCE ( 0.0014491 for atom 1 spin 1) 0.0009872 :BIG check (qbig,qrms,qtot) 0.483D-03 0.747D-03 0.987D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01679 DISTAN 0.0002365 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005048 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.9938 Expected 0.0215 Next 0.0212 All 0.9958 :INFO : Bounds 0.528D-01 0.200D+00 0.471D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.272 RED 0.994 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.528D-01 0.212D-01 :DIRP : |BROYD|= 0.513D-04 |PRATT|= 0.260D-03 ANGLE= 117.2 DEGREES :DIRB : |BROYD|= 0.975D-04 |PRATT|= 0.124D-02 ANGLE= 116.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903557 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.469 0.000 0.000 -86.469 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.469 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE528:528. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45082E+00 :EFG001: EFG = 1.94000 *10**21 V / m**2 V20 TOT/SRF= 1.68009 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97000 0.00000 0.00000 -0.97000 0.00000 0.00000 0.00000 -0.97000 0.00000 0.00000 -0.97000 0.00000 0.00000 0.00000 1.94000 0.00000 0.00000 1.94000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62151 *10**21 V / m**2 V20 TOT/SRF= 2.27029 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31075 0.00000 0.00000 -1.31075 0.00000 0.00000 0.00000 -1.31075 0.00000 0.00000 -1.31075 0.00000 0.00000 0.00000 2.62151 0.00000 0.00000 2.62151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81154 *10**21 V / m**2 V20 TOT/SRF= -0.70282 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40577 0.00000 0.00000 0.40577 0.00000 0.00000 0.00000 0.40577 0.00000 0.00000 0.40577 0.00000 0.00000 0.00000 -0.81154 0.00000 0.00000 -0.81154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.422 0.000 0.000 -353.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329434E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924160E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924160E-02 :DEN : DENSITY INTEGRALS = -6541.705565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255997 -3.4255997 -3.4191087 -3.4191087 -3.4189907 :EIG00006: -3.4175535 -2.4779019 -2.0547512 -2.0547512 -2.0546312 :EIG00011: -2.0546312 -2.0545730 -2.0537076 -2.0532955 -2.0532581 :EIG00016: -2.0524511 -2.0521914 -1.0821954 -1.0821954 -1.0810257 :EIG00021: -0.3962516 -0.2535802 0.0990517 0.2380526 0.2507916 :EIG00026: 0.2507916 0.3003078 0.3411342 0.3411342 0.4096077 :EIG00031: 0.4164568 0.4624176 0.4815621 0.4815621 0.5098844 :EIG00036: 0.6165574 0.6657246 0.6657246 0.7163524 0.7706752 :EIG00041: 0.8427667 0.8546202 0.8593149 0.8879453 0.8879453 :EIG00046: 0.9089088 1.1133961 1.1964053 1.1964053 1.2130326 :EIG00051: 1.2539037 1.2539037 1.4579044 1.4732262 1.4738604 :EIG00056: 1.4738604 1.4876586 1.5586259 1.6443869 1.6871197 :EIG00061: 1.8240488 1.8338369 1.8985729 1.8985729 1.9211267 :EIG00066: 1.9211267 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250792 0.282337 2.00000000 :BAN00027: 27 0.262889 0.308946 2.00000000 :BAN00028: 28 0.294150 0.341134 2.00000000 :BAN00029: 29 0.313939 0.373875 2.00000000 :BAN00030: 30 0.348885 0.414072 2.00000000 :BAN00031: 31 0.353283 0.462541 2.00000000 :BAN00032: 32 0.395981 0.470863 2.00000000 :BAN00033: 33 0.402628 0.484879 1.96493134 :BAN00034: 34 0.427460 0.515483 1.74944067 :BAN00035: 35 0.441460 0.567637 0.27609554 :BAN00036: 36 0.465343 0.632035 0.00953246 :BAN00037: 37 0.528789 0.673287 0.00000000 :BAN00038: 38 0.533713 0.737183 0.00000000 :BAN00039: 39 0.675684 0.800635 0.00000000 :BAN00040: 40 0.728186 0.839337 0.00000000 :BAN00041: 41 0.789292 0.889615 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1449 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.152037 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664378 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777736 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731680673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318454918 Ry :2S 001: 2S -59.244865141 Ry :2PP001: 2P* -50.946850158 Ry :2P 001: 2P -50.029446977 Ry :3S 001: 3S -5.914302576 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.948 0.000 0.000 266.948 :1S 002: 1S -860.156820043 Ry :2S 002: 2S -108.289529359 Ry :2PP002: 2P* -96.646036093 Ry :2P 002: 2P -93.958758055 Ry :3S 002: 3S -13.047624789 Ry :3PP002: 3P* -9.136634466 Ry :3P 002: 3P -8.767622451 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255529326 Ry :2S 003: 2S -29.454011721 Ry :2PP003: 2P* -23.783251273 Ry :2P 003: 2P -23.512182041 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010915 0.000000 14883.069149 14889.080064 :RTO002: 2 39.343791 0.000000 34991.528404 35030.872195 :RTO003: 3 61.079187 0.000000 6037.130049 6098.209235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896046 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903557 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006903 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006605 :DIS : CHARGE DISTANCE ( 0.0014467 for atom 1 spin 1) 0.0009869 :BIG check (qbig,qrms,qtot) 0.482D-03 0.747D-03 0.987D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0002379 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005054 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 1.0036 Expected 0.0212 Next 0.0209 All 1.0015 :INFO : Bounds 0.527D-01 0.200D+00 0.479D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.282 RED 1.004 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.527D-01 0.209D-01 :DIRP : |BROYD|= 0.195D-04 |PRATT|= 0.262D-03 ANGLE= 100.9 DEGREES :DIRB : |BROYD|= 0.638D-04 |PRATT|= 0.124D-02 ANGLE= 131.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903545 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.474 0.000 0.000 -86.474 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.474 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.474000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE529:529. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45082E+00 :EFG001: EFG = 1.94039 *10**21 V / m**2 V20 TOT/SRF= 1.68043 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97019 0.00000 0.00000 -0.97019 0.00000 0.00000 0.00000 -0.97019 0.00000 0.00000 -0.97019 0.00000 0.00000 0.00000 1.94039 0.00000 0.00000 1.94039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62149 *10**21 V / m**2 V20 TOT/SRF= 2.27028 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31075 0.00000 0.00000 -1.31075 0.00000 0.00000 0.00000 -1.31075 0.00000 0.00000 -1.31075 0.00000 0.00000 0.00000 2.62149 0.00000 0.00000 2.62149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81161 *10**21 V / m**2 V20 TOT/SRF= -0.70287 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40580 0.00000 0.00000 0.40580 0.00000 0.00000 0.00000 0.40580 0.00000 0.00000 0.40580 0.00000 0.00000 0.00000 -0.81161 0.00000 0.00000 -0.81161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.415 0.000 0.000 -353.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329414E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924158E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924158E-02 :DEN : DENSITY INTEGRALS = -6541.705486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256001 -3.4256001 -3.4191091 -3.4191091 -3.4189904 :EIG00006: -3.4175532 -2.4779017 -2.0547525 -2.0547525 -2.0546325 :EIG00011: -2.0546325 -2.0545742 -2.0537089 -2.0532967 -2.0532593 :EIG00016: -2.0524523 -2.0521927 -1.0821951 -1.0821951 -1.0810254 :EIG00021: -0.3962517 -0.2535804 0.0990516 0.2380522 0.2507916 :EIG00026: 0.2507916 0.3003073 0.3411342 0.3411342 0.4096079 :EIG00031: 0.4164570 0.4624170 0.4815622 0.4815622 0.5098839 :EIG00036: 0.6165579 0.6657247 0.6657247 0.7163526 0.7706750 :EIG00041: 0.8427671 0.8546201 0.8593152 0.8879456 0.8879456 :EIG00046: 0.9089089 1.1133964 1.1964052 1.1964052 1.2130326 :EIG00051: 1.2539038 1.2539038 1.4579045 1.4732264 1.4738607 :EIG00056: 1.4738607 1.4876587 1.5586260 1.6443871 1.6871201 :EIG00061: 1.8240489 1.8338368 1.8985730 1.8985730 1.9211269 :EIG00066: 1.9211269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250792 0.282337 2.00000000 :BAN00027: 27 0.262889 0.308946 2.00000000 :BAN00028: 28 0.294150 0.341134 2.00000000 :BAN00029: 29 0.313939 0.373874 2.00000000 :BAN00030: 30 0.348885 0.414072 2.00000000 :BAN00031: 31 0.353283 0.462540 2.00000000 :BAN00032: 32 0.395981 0.470863 2.00000000 :BAN00033: 33 0.402627 0.484879 1.96493144 :BAN00034: 34 0.427460 0.515483 1.74944005 :BAN00035: 35 0.441460 0.567637 0.27609550 :BAN00036: 36 0.465343 0.632035 0.00953300 :BAN00037: 37 0.528789 0.673288 0.00000000 :BAN00038: 38 0.533713 0.737183 0.00000000 :BAN00039: 39 0.675683 0.800635 0.00000000 :BAN00040: 40 0.728187 0.839337 0.00000000 :BAN00041: 41 0.789292 0.889616 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1449 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.152283 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664359 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279014 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777745 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731708903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318452247 Ry :2S 001: 2S -59.244863657 Ry :2PP001: 2P* -50.946848501 Ry :2P 001: 2P -50.029445336 Ry :3S 001: 3S -5.914302700 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.941 0.000 0.000 266.941 :1S 002: 1S -860.156822878 Ry :2S 002: 2S -108.289531736 Ry :2PP002: 2P* -96.646038551 Ry :2P 002: 2P -93.958760503 Ry :3S 002: 3S -13.047626132 Ry :3PP002: 3P* -9.136635797 Ry :3P 002: 3P -8.767623762 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255532008 Ry :2S 003: 2S -29.454012927 Ry :2PP003: 2P* -23.783252640 Ry :2P 003: 2P -23.512183398 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010917 0.000000 14883.069236 14889.080153 :RTO002: 2 39.343803 0.000000 34991.528464 35030.872267 :RTO003: 3 61.079191 0.000000 6037.130070 6098.209262 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896052 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903545 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006621 :DIS : CHARGE DISTANCE ( 0.0014497 for atom 1 spin 1) 0.0009881 :BIG check (qbig,qrms,qtot) 0.483D-03 0.748D-03 0.988D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01679 DISTAN 0.0002381 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005066 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 1.0017 Expected 0.0209 Next 0.0200 All 1.0024 :INFO : Bounds 0.526D-01 0.200D+00 0.499D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.293 RED 1.002 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.526D-01 0.200D-01 :DIRP : |BROYD|= 0.286D-04 |PRATT|= 0.262D-03 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.124D-02 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903541 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.474 0.000 0.000 -86.474 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.474 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.474000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE530:530. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.94024 *10**21 V / m**2 V20 TOT/SRF= 1.68030 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97012 0.00000 0.00000 -0.97012 0.00000 0.00000 0.00000 -0.97012 0.00000 0.00000 -0.97012 0.00000 0.00000 0.00000 1.94024 0.00000 0.00000 1.94024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62187 *10**21 V / m**2 V20 TOT/SRF= 2.27060 0.00771 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31093 0.00000 0.00000 -1.31093 0.00000 0.00000 0.00000 -1.31093 0.00000 0.00000 -1.31093 0.00000 0.00000 0.00000 2.62187 0.00000 0.00000 2.62187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37908E+00 :EFG003: EFG = -0.81159 *10**21 V / m**2 V20 TOT/SRF= -0.70286 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40579 0.00000 0.00000 0.40579 0.00000 0.00000 0.00000 0.40579 0.00000 0.00000 0.40579 0.00000 0.00000 0.00000 -0.81159 0.00000 0.00000 -0.81159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.332 0.000 0.000 -353.332 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329500E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4329500E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924108E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5924108E-02 :DEN : DENSITY INTEGRALS = -6541.705435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74682 -0.08453 -0.66228 v5,v5c,v5x -0.74682 -0.08453 -0.66228 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76654 v5,v5c,v5x -1.76208 -0.99554 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255981 -3.4255981 -3.4191071 -3.4191071 -3.4189901 :EIG00006: -3.4175529 -2.4779045 -2.0547530 -2.0547530 -2.0546330 :EIG00011: -2.0546330 -2.0545748 -2.0537094 -2.0532971 -2.0532597 :EIG00016: -2.0524527 -2.0521930 -1.0821978 -1.0821978 -1.0810278 :EIG00021: -0.3962515 -0.2535802 0.0990512 0.2380537 0.2507923 :EIG00026: 0.2507923 0.3003096 0.3411349 0.3411349 0.4096081 :EIG00031: 0.4164577 0.4624194 0.4815630 0.4815630 0.5098861 :EIG00036: 0.6165559 0.6657243 0.6657243 0.7163522 0.7706749 :EIG00041: 0.8427645 0.8546209 0.8593133 0.8879441 0.8879441 :EIG00046: 0.9089094 1.1133955 1.1964053 1.1964053 1.2130317 :EIG00051: 1.2539036 1.2539036 1.4579042 1.4732263 1.4738601 :EIG00056: 1.4738601 1.4876587 1.5586262 1.6443869 1.6871181 :EIG00061: 1.8240489 1.8338369 1.8985725 1.8985725 1.9211266 :EIG00066: 1.9211266 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250792 0.282337 2.00000000 :BAN00027: 27 0.262890 0.308948 2.00000000 :BAN00028: 28 0.294150 0.341135 2.00000000 :BAN00029: 29 0.313940 0.373876 2.00000000 :BAN00030: 30 0.348887 0.414073 2.00000000 :BAN00031: 31 0.353284 0.462543 2.00000000 :BAN00032: 32 0.395982 0.470862 2.00000000 :BAN00033: 33 0.402629 0.484880 1.96492901 :BAN00034: 34 0.427461 0.515483 1.74944100 :BAN00035: 35 0.441461 0.567638 0.27609491 :BAN00036: 36 0.465343 0.632033 0.00953509 :BAN00037: 37 0.528790 0.673287 0.00000000 :BAN00038: 38 0.533714 0.737183 0.00000000 :BAN00039: 39 0.675683 0.800634 0.00000000 :BAN00040: 40 0.728185 0.839336 0.00000000 :BAN00041: 41 0.789291 0.889614 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56668 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2233 0.0310 2.1342 4.3334 0.0000 1.2474 1.3008 1.1668 2.5084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3982 0.2523 6.1448 0.3930 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.151751 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512010.0175 0.0105 0.4922 1.0198 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.4997 0.2529 0.0646 0.3717 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.664217 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0529 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2385 0.1000 0.2642 0.2852 0.3340 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777750 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731699196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318452930 Ry :2S 001: 2S -59.244863824 Ry :2PP001: 2P* -50.946848759 Ry :2P 001: 2P -50.029445586 Ry :3S 001: 3S -5.914301317 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.895 0.000 0.000 266.895 :1S 002: 1S -860.156823361 Ry :2S 002: 2S -108.289532122 Ry :2PP002: 2P* -96.646038948 Ry :2P 002: 2P -93.958760898 Ry :3S 002: 3S -13.047626590 Ry :3PP002: 3P* -9.136636257 Ry :3P 002: 3P -8.767624224 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255536917 Ry :2S 003: 2S -29.454016694 Ry :2PP003: 2P* -23.783256531 Ry :2P 003: 2P -23.512187282 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010905 0.000000 14883.069238 14889.080143 :RTO002: 2 39.343819 0.000000 34991.528468 35030.872288 :RTO003: 3 61.079216 0.000000 6037.130084 6098.209300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903541 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006569 :DIS : CHARGE DISTANCE ( 0.0014365 for atom 1 spin 1) 0.0009800 :BIG check (qbig,qrms,qtot) 0.479D-03 0.741D-03 0.980D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01677 DISTAN 0.0002364 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0005028 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9925 Expected 0.0200 Next 0.1489 All 0.9924 :INFO : Bounds 0.530D-01 0.200D+00 0.671D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.464 RED 0.992 PRED 0.020 NEXT 0.149 :INFO : DMIXM and Projections 0.530D-01 0.149D+00 :DIRP : |BROYD|= 0.392D-02 |PRATT|= 0.272D-03 ANGLE= 37.0 DEGREES :DIRB : |BROYD|= 0.165D-01 |PRATT|= 0.125D-02 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812373 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902074 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.437 0.000 0.000 -86.437 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.437 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.437000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE531:531. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 1.95024 *10**21 V / m**2 V20 TOT/SRF= 1.68896 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97512 0.00000 0.00000 -0.97512 0.00000 0.00000 0.00000 -0.97512 0.00000 0.00000 -0.97512 0.00000 0.00000 0.00000 1.95024 0.00000 0.00000 1.95024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67700 *10**21 V / m**2 V20 TOT/SRF= 2.31835 0.00786 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33850 0.00000 0.00000 -1.33850 0.00000 0.00000 0.00000 -1.33850 0.00000 0.00000 -1.33850 0.00000 0.00000 0.00000 2.67700 0.00000 0.00000 2.67700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.81246 *10**21 V / m**2 V20 TOT/SRF= -0.70361 -0.04042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40623 0.00000 0.00000 0.40623 0.00000 0.00000 0.00000 0.40623 0.00000 0.00000 0.40623 0.00000 0.00000 0.00000 -0.81246 0.00000 0.00000 -0.81246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.003 0.000 0.000 -345.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919406E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5919406E-02 :DEN : DENSITY INTEGRALS = -6541.701212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74713 -0.08485 -0.66228 v5,v5c,v5x -0.74713 -0.08485 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99546 -0.76660 v5,v5c,v5x -1.76206 -0.99546 -0.76660 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253421 -3.4253421 -3.4189994 -3.4188512 -3.4188512 :EIG00006: -3.4175625 -2.4782145 -2.0548070 -2.0548070 -2.0546869 :EIG00011: -2.0546869 -2.0546351 -2.0537694 -2.0533332 -2.0532958 :EIG00016: -2.0524901 -2.0522303 -1.0825099 -1.0825099 -1.0813036 :EIG00021: -0.3962247 -0.2535584 0.0990182 0.2382541 0.2508798 :EIG00026: 0.2508798 0.3005917 0.3412197 0.3412197 0.4096178 :EIG00031: 0.4165224 0.4627361 0.4816511 0.4816511 0.5101639 :EIG00036: 0.6163380 0.6656714 0.6656714 0.7163217 0.7706776 :EIG00041: 0.8424745 0.8547320 0.8590935 0.8877713 0.8877713 :EIG00046: 0.9089674 1.1133008 1.1964333 1.1964333 1.2129491 :EIG00051: 1.2538924 1.2538924 1.4578845 1.4732199 1.4738119 :EIG00056: 1.4738119 1.4876768 1.5586650 1.6443834 1.6868952 :EIG00061: 1.8240528 1.8338542 1.8985287 1.8985287 1.9210936 :EIG00066: 1.9210936 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250880 0.282367 2.00000000 :BAN00027: 27 0.263060 0.309217 2.00000000 :BAN00028: 28 0.294224 0.341220 2.00000000 :BAN00029: 29 0.314059 0.374099 2.00000000 :BAN00030: 30 0.349073 0.414137 2.00000000 :BAN00031: 31 0.353431 0.462860 2.00000000 :BAN00032: 32 0.396108 0.470848 2.00000000 :BAN00033: 33 0.402800 0.484971 1.96465560 :BAN00034: 34 0.427527 0.515472 1.74962287 :BAN00035: 35 0.441582 0.567690 0.27598607 :BAN00036: 36 0.465360 0.631830 0.00973546 :BAN00037: 37 0.528933 0.673236 0.00000000 :BAN00038: 38 0.533863 0.737223 0.00000000 :BAN00039: 39 0.675669 0.800575 0.00000000 :BAN00040: 40 0.727999 0.839247 0.00000000 :BAN00041: 41 0.789172 0.889442 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97382 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2217 0.0310 2.1342 4.3333 0.0000 1.2476 1.2992 1.1662 2.5087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3981 0.2524 6.1433 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.069203 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2785 1.5002 0.2530 0.0646 0.3719 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.648534 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279786 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2858 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778536 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730260857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9926820823 = 26.2754938032 sum_i Sigma_oo(i)*n(i)/2= 82.5570442277 *n/2= 82.5598734705 :EORB -0.67136480992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318503925 Ry :2S 001: 2S -59.244873636 Ry :2PP001: 2P* -50.946866678 Ry :2P 001: 2P -50.029462743 Ry :3S 001: 3S -5.914141958 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.306 0.000 0.000 262.306 :1S 002: 1S -860.156845374 Ry :2S 002: 2S -108.289546167 Ry :2PP002: 2P* -96.646053117 Ry :2P 002: 2P -93.958775052 Ry :3S 002: 3S -13.047674684 Ry :3PP002: 3P* -9.136684756 Ry :3P 002: 3P -8.767673482 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256043424 Ry :2S 003: 2S -29.454424250 Ry :2PP003: 2P* -23.783674887 Ry :2P 003: 2P -23.512604972 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009419 0.000000 14883.071312 14889.080730 :RTO002: 2 39.346043 0.000000 34991.528446 35030.874489 :RTO003: 3 61.082019 0.000000 6037.131221 6098.213240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0777106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900786 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812373 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902074 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001211 :DIS : CHARGE DISTANCE ( 0.0001211 for atom 3 spin 1) 0.0001124 :BIG check (qbig,qrms,qtot) 0.404D-04 0.797D-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 10.01513 DISTAN 0.0000866 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000604 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.2727 Expected 0.1489 Next 0.9824 All 0.1384 :INFO : Bounds 0.106D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.032 RED 0.273 PRED 0.149 NEXT 0.982 :INFO : DMIXM and Projections 0.102D+00 0.982D+00 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.173D-03 ANGLE= 12.3 DEGREES :DIRB : |BROYD|= 0.362D-03 |PRATT|= 0.330D-03 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292802 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901961 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.993594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 82.697 0.000 0.000 -82.697 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -82.697 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -82.697000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE532:532. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 1.95584 *10**21 V / m**2 V20 TOT/SRF= 1.69380 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97792 0.00000 0.00000 -0.97792 0.00000 0.00000 0.00000 -0.97792 0.00000 0.00000 -0.97792 0.00000 0.00000 0.00000 1.95584 0.00000 0.00000 1.95584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67268 *10**21 V / m**2 V20 TOT/SRF= 2.31461 0.00783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33634 0.00000 0.00000 -1.33634 0.00000 0.00000 0.00000 -1.33634 0.00000 0.00000 -1.33634 0.00000 0.00000 0.00000 2.67268 0.00000 0.00000 2.67268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.81359 *10**21 V / m**2 V20 TOT/SRF= -0.70459 -0.04045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40679 0.00000 0.00000 0.40679 0.00000 0.00000 0.00000 0.40679 0.00000 0.00000 0.40679 0.00000 0.00000 0.00000 -0.81359 0.00000 0.00000 -0.81359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.350 0.000 0.000 -345.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920913E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920913E-02 :DEN : DENSITY INTEGRALS = -6541.700125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74713 -0.08485 -0.66228 v5,v5c,v5x -0.74713 -0.08485 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99547 -0.76659 v5,v5c,v5x -1.76206 -0.99547 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253483 -3.4253483 -3.4190005 -3.4188575 -3.4188575 :EIG00006: -3.4175635 -2.4782058 -2.0548216 -2.0548216 -2.0547015 :EIG00011: -2.0547015 -2.0546490 -2.0537833 -2.0533495 -2.0533122 :EIG00016: -2.0525063 -2.0522466 -1.0825032 -1.0825032 -1.0812933 :EIG00021: -0.3962253 -0.2535605 0.0990213 0.2382532 0.2508781 :EIG00026: 0.2508781 0.3005883 0.3412179 0.3412179 0.4096174 :EIG00031: 0.4165206 0.4627304 0.4816503 0.4816503 0.5101582 :EIG00036: 0.6163403 0.6656700 0.6656700 0.7163232 0.7706776 :EIG00041: 0.8424783 0.8547316 0.8591000 0.8877763 0.8877763 :EIG00046: 0.9089672 1.1133022 1.1964344 1.1964344 1.2129523 :EIG00051: 1.2538934 1.2538934 1.4578867 1.4732198 1.4738143 :EIG00056: 1.4738143 1.4876786 1.5586646 1.6443832 1.6869002 :EIG00061: 1.8240550 1.8338585 1.8985312 1.8985312 1.9210961 :EIG00066: 1.9210961 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250878 0.282366 2.00000000 :BAN00027: 27 0.263060 0.309213 2.00000000 :BAN00028: 28 0.294222 0.341218 2.00000000 :BAN00029: 29 0.314057 0.374096 2.00000000 :BAN00030: 30 0.349071 0.414135 2.00000000 :BAN00031: 31 0.353432 0.462854 2.00000000 :BAN00032: 32 0.396106 0.470849 2.00000000 :BAN00033: 33 0.402797 0.484970 1.96465785 :BAN00034: 34 0.427526 0.515472 1.74962025 :BAN00035: 35 0.441579 0.567689 0.27599302 :BAN00036: 36 0.465360 0.631832 0.00972888 :BAN00037: 37 0.528929 0.673234 0.00000000 :BAN00038: 38 0.533860 0.737222 0.00000000 :BAN00039: 39 0.675670 0.800578 0.00000000 :BAN00040: 40 0.728001 0.839249 0.00000000 :BAN00041: 41 0.789174 0.889446 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56699 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2199 0.0310 2.1343 4.3332 0.0000 1.2430 1.2970 1.1692 2.5107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2524 6.1415 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.163884 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2530 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.603968 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280614 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770546 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729052846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318511530 Ry :2S 001: 2S -59.244882127 Ry :2PP001: 2P* -50.946875089 Ry :2P 001: 2P -50.029471160 Ry :3S 001: 3S -5.914146785 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.443 0.000 0.000 262.443 :1S 002: 1S -860.156877061 Ry :2S 002: 2S -108.289574575 Ry :2PP002: 2P* -96.646082205 Ry :2P 002: 2P -93.958804048 Ry :3S 002: 3S -13.047690946 Ry :3PP002: 3P* -9.136700841 Ry :3P 002: 3P -8.767689307 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256005614 Ry :2S 003: 2S -29.454401628 Ry :2PP003: 2P* -23.783650610 Ry :2P 003: 2P -23.512580797 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010793 0.000000 14883.071437 14889.082230 :RTO002: 2 39.350115 0.000000 34991.528712 35030.878826 :RTO003: 3 61.083811 0.000000 6037.131042 6098.214853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0794339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1274848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292802 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901961 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005884 :DIS : CHARGE DISTANCE ( 0.0013027 for atom 1 spin 1) 0.0007743 :BIG check (qbig,qrms,qtot) 0.434D-03 0.630D-03 0.774D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01523 DISTAN 0.0002176 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004453 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 5.5043 Expected 0.9824 Next 0.1544 All 6.4106 :INFO : Bounds 0.509D-01 0.200D+00 0.648D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.025 RED 5.504 PRED 0.982 NEXT 0.154 :INFO : DMIXM and Projections 0.509D-01 0.154D+00 :DIRP : |BROYD|= 0.762D-04 |PRATT|= 0.217D-03 ANGLE= 104.7 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.106D-02 ANGLE= 73.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902034 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 82.907 0.000 0.000 -82.907 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -82.907 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -82.907000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE533:533. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 1.95326 *10**21 V / m**2 V20 TOT/SRF= 1.69157 -0.02485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97663 0.00000 0.00000 -0.97663 0.00000 0.00000 0.00000 -0.97663 0.00000 0.00000 -0.97663 0.00000 0.00000 0.00000 1.95326 0.00000 0.00000 1.95326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.67400 *10**21 V / m**2 V20 TOT/SRF= 2.31575 0.00784 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33700 0.00000 0.00000 -1.33700 0.00000 0.00000 0.00000 -1.33700 0.00000 0.00000 -1.33700 0.00000 0.00000 0.00000 2.67400 0.00000 0.00000 2.67400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.81304 *10**21 V / m**2 V20 TOT/SRF= -0.70411 -0.04043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40652 0.00000 0.00000 0.40652 0.00000 0.00000 0.00000 0.40652 0.00000 0.00000 0.40652 0.00000 0.00000 0.00000 -0.81304 0.00000 0.00000 -0.81304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.326 0.000 0.000 -345.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149825E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149825E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4342131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920244E-02 :DEN : DENSITY INTEGRALS = -6541.700734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74713 -0.08485 -0.66228 v5,v5c,v5x -0.74713 -0.08485 -0.66228 :VZERY:v0,v0c,v0x -1.76206 -0.99547 -0.76659 v5,v5c,v5x -1.76206 -0.99547 -0.76659 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253495 -3.4253495 -3.4190007 -3.4188586 -3.4188586 :EIG00006: -3.4175637 -2.4782049 -2.0548134 -2.0548134 -2.0546933 :EIG00011: -2.0546933 -2.0546411 -2.0537753 -2.0533408 -2.0533034 :EIG00016: -2.0524976 -2.0522378 -1.0825012 -1.0825012 -1.0812937 :EIG00021: -0.3962254 -0.2535598 0.0990204 0.2382505 0.2508773 :EIG00026: 0.2508773 0.3005854 0.3412173 0.3412173 0.4096170 :EIG00031: 0.4165199 0.4627281 0.4816490 0.4816490 0.5101565 :EIG00036: 0.6163428 0.6656715 0.6656715 0.7163230 0.7706777 :EIG00041: 0.8424813 0.8547300 0.8591005 0.8877768 0.8877768 :EIG00046: 0.9089662 1.1133030 1.1964335 1.1964335 1.2129522 :EIG00051: 1.2538932 1.2538932 1.4578860 1.4732200 1.4738140 :EIG00056: 1.4738140 1.4876775 1.5586642 1.6443834 1.6869015 :EIG00061: 1.8240538 1.8338561 1.8985308 1.8985308 1.9210954 :EIG00066: 1.9210954 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250877 0.282366 2.00000000 :BAN00027: 27 0.263057 0.309211 2.00000000 :BAN00028: 28 0.294222 0.341217 2.00000000 :BAN00029: 29 0.314056 0.374093 2.00000000 :BAN00030: 30 0.349069 0.414135 2.00000000 :BAN00031: 31 0.353429 0.462852 2.00000000 :BAN00032: 32 0.396105 0.470849 2.00000000 :BAN00033: 33 0.402796 0.484968 1.96466141 :BAN00034: 34 0.427525 0.515472 1.74961961 :BAN00035: 35 0.441578 0.567688 0.27599092 :BAN00036: 36 0.465360 0.631835 0.00972806 :BAN00037: 37 0.528929 0.673236 0.00000000 :BAN00038: 38 0.533859 0.737222 0.00000000 :BAN00039: 39 0.675670 0.800577 0.00000000 :BAN00040: 40 0.728003 0.839250 0.00000000 :BAN00041: 41 0.789175 0.889447 0.00000000 Energy to separate low and high energystates: 0.04902 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2199 0.0310 2.1343 4.3332 0.0000 1.2430 1.2970 1.1692 2.5107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5799 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2524 6.1416 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.164175 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5005 0.2530 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.603932 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280608 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.770482 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728915961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318507070 Ry :2S 001: 2S -59.244878091 Ry :2PP001: 2P* -50.946870937 Ry :2P 001: 2P -50.029467019 Ry :3S 001: 3S -5.914147346 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.457 0.000 0.000 262.457 :1S 002: 1S -860.156860639 Ry :2S 002: 2S -108.289559941 Ry :2PP002: 2P* -96.646067221 Ry :2P 002: 2P -93.958789112 Ry :3S 002: 3S -13.047682011 Ry :3PP002: 3P* -9.136691989 Ry :3P 002: 3P -8.767680576 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.256015631 Ry :2S 003: 2S -29.454405924 Ry :2PP003: 2P* -23.783655529 Ry :2P 003: 2P -23.512585678 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010831 0.000000 14883.071375 14889.082206 :RTO002: 2 39.350029 0.000000 34991.528578 35030.878607 :RTO003: 3 61.083825 0.000000 6037.131110 6098.214936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0794257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1275021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902034 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005824 :DIS : CHARGE DISTANCE ( 0.0012945 for atom 1 spin 1) 0.0007660 :BIG check (qbig,qrms,qtot) 0.432D-03 0.625D-03 0.766D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01521 DISTAN 0.0002179 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004427 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.9980 Expected 0.1544 Next 0.0732 All 0.9945 :INFO : Bounds 0.512D-01 0.200D+00 0.137D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.017 RED 0.998 PRED 0.154 NEXT 0.073 :INFO : DMIXM and Projections 0.512D-01 0.732D-01 :DIRP : |BROYD|= 0.742D-03 |PRATT|= 0.218D-03 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.106D-02 ANGLE= 89.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 82.869 0.000 0.000 -82.869 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -82.869 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -82.869000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE534:534. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 1.97654 *10**21 V / m**2 V20 TOT/SRF= 1.71174 -0.02476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98827 0.00000 0.00000 -0.98827 0.00000 0.00000 0.00000 -0.98827 0.00000 0.00000 -0.98827 0.00000 0.00000 0.00000 1.97654 0.00000 0.00000 1.97654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65774 *10**21 V / m**2 V20 TOT/SRF= 2.30167 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32887 0.00000 0.00000 -1.32887 0.00000 0.00000 0.00000 -1.32887 0.00000 0.00000 -1.32887 0.00000 0.00000 0.00000 2.65774 0.00000 0.00000 2.65774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.81805 *10**21 V / m**2 V20 TOT/SRF= -0.70845 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40903 0.00000 0.00000 0.40903 0.00000 0.00000 0.00000 0.40903 0.00000 0.00000 0.40903 0.00000 0.00000 0.00000 -0.81805 0.00000 0.00000 -0.81805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.215 0.000 0.000 -346.215 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926810E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926810E-02 :DEN : DENSITY INTEGRALS = -6541.696110 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74713 -0.08489 -0.66224 v5,v5c,v5x -0.74713 -0.08489 -0.66224 :VZERY:v0,v0c,v0x -1.76207 -0.99549 -0.76658 v5,v5c,v5x -1.76207 -0.99549 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253550 -3.4253550 -3.4189954 -3.4188644 -3.4188644 :EIG00006: -3.4175585 -2.4781904 -2.0548787 -2.0548787 -2.0547586 :EIG00011: -2.0547586 -2.0547039 -2.0538382 -2.0534128 -2.0533755 :EIG00016: -2.0525690 -2.0523093 -1.0824958 -1.0824958 -1.0812693 :EIG00021: -0.3962261 -0.2535673 0.0990321 0.2382616 0.2508796 :EIG00026: 0.2508796 0.3005917 0.3412177 0.3412177 0.4096217 :EIG00031: 0.4165231 0.4627278 0.4816555 0.4816555 0.5101535 :EIG00036: 0.6163365 0.6656641 0.6656641 0.7163275 0.7706779 :EIG00041: 0.8424757 0.8547374 0.8591127 0.8877853 0.8877853 :EIG00046: 0.9089717 1.1133024 1.1964402 1.1964402 1.2129609 :EIG00051: 1.2538965 1.2538965 1.4578946 1.4732187 1.4738213 :EIG00056: 1.4738213 1.4876860 1.5586657 1.6443820 1.6869068 :EIG00061: 1.8240645 1.8338763 1.8985379 1.8985379 1.9211039 :EIG00066: 1.9211039 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250880 0.282363 2.00000000 :BAN00027: 27 0.263068 0.309217 2.00000000 :BAN00028: 28 0.294221 0.341218 2.00000000 :BAN00029: 29 0.314057 0.374099 2.00000000 :BAN00030: 30 0.349080 0.414138 2.00000000 :BAN00031: 31 0.353444 0.462852 2.00000000 :BAN00032: 32 0.396108 0.470857 2.00000000 :BAN00033: 33 0.402802 0.484974 1.96464939 :BAN00034: 34 0.427528 0.515474 1.74961055 :BAN00035: 35 0.441582 0.567689 0.27601804 :BAN00036: 36 0.465364 0.631830 0.00972202 :BAN00037: 37 0.528929 0.673229 0.00000000 :BAN00038: 38 0.533859 0.737222 0.00000000 :BAN00039: 39 0.675673 0.800585 0.00000000 :BAN00040: 40 0.728000 0.839253 0.00000000 :BAN00041: 41 0.789174 0.889453 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97382 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56699 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2199 0.0310 2.1343 4.3332 0.0000 1.2430 1.2971 1.1693 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2524 6.1416 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.167677 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0539 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5006 0.2530 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.605421 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280611 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730098815 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318536589 Ry :2S 001: 2S -59.244907698 Ry :2PP001: 2P* -50.946900836 Ry :2P 001: 2P -50.029496882 Ry :3S 001: 3S -5.914151134 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.695 0.000 0.000 262.695 :1S 002: 1S -860.156996791 Ry :2S 002: 2S -108.289682014 Ry :2PP002: 2P* -96.646192159 Ry :2P 002: 2P -93.958913661 Ry :3S 002: 3S -13.047754170 Ry :3PP002: 3P* -9.136763414 Ry :3P 002: 3P -8.767750932 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255887955 Ry :2S 003: 2S -29.454337415 Ry :2PP003: 2P* -23.783580572 Ry :2P 003: 2P -23.512511119 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010604 0.000000 14883.071715 14889.082319 :RTO002: 2 39.350603 0.000000 34991.529651 35030.880254 :RTO003: 3 61.083497 0.000000 6037.130408 6098.213905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0793816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1274666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905786 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012835 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003880 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005966 :DIS : CHARGE DISTANCE ( 0.0012835 for atom 1 spin 1) 0.0007879 :BIG check (qbig,qrms,qtot) 0.428D-03 0.629D-03 0.788D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01553 DISTAN 0.0002031 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004435 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9675 Expected 0.0732 Next 0.0650 All 0.9989 :INFO : Bounds 0.512D-01 0.200D+00 0.154D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 0.968 PRED 0.073 NEXT 0.065 :INFO : DMIXM and Projections 0.512D-01 0.650D-01 :DIRP : |BROYD|= 0.945D-04 |PRATT|= 0.204D-03 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.106D-02 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901469 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.520 0.000 0.000 -83.520 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.520 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE535:535. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 1.97984 *10**21 V / m**2 V20 TOT/SRF= 1.71460 -0.02475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98992 0.00000 0.00000 -0.98992 0.00000 0.00000 0.00000 -0.98992 0.00000 0.00000 -0.98992 0.00000 0.00000 0.00000 1.97984 0.00000 0.00000 1.97984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.65573 *10**21 V / m**2 V20 TOT/SRF= 2.29993 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32787 0.00000 0.00000 -1.32787 0.00000 0.00000 0.00000 -1.32787 0.00000 0.00000 -1.32787 0.00000 0.00000 0.00000 2.65573 0.00000 0.00000 2.65573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.81877 *10**21 V / m**2 V20 TOT/SRF= -0.70908 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40939 0.00000 0.00000 0.40939 0.00000 0.00000 0.00000 0.40939 0.00000 0.00000 0.40939 0.00000 0.00000 0.00000 -0.81877 0.00000 0.00000 -0.81877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.365 0.000 0.000 -346.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154365E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340790E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927711E-02 :DEN : DENSITY INTEGRALS = -6541.696390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74713 -0.08489 -0.66224 v5,v5c,v5x -0.74713 -0.08489 -0.66224 :VZERY:v0,v0c,v0x -1.76207 -0.99549 -0.76658 v5,v5c,v5x -1.76207 -0.99549 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253524 -3.4253524 -3.4189914 -3.4188618 -3.4188618 :EIG00006: -3.4175545 -2.4781893 -2.0548786 -2.0548786 -2.0547585 :EIG00011: -2.0547585 -2.0547035 -2.0538379 -2.0534135 -2.0533762 :EIG00016: -2.0525697 -2.0523100 -1.0824956 -1.0824956 -1.0812673 :EIG00021: -0.3962253 -0.2535669 0.0990344 0.2382638 0.2508813 :EIG00026: 0.2508813 0.3005941 0.3412190 0.3412190 0.4096245 :EIG00031: 0.4165258 0.4627303 0.4816579 0.4816579 0.5101558 :EIG00036: 0.6163364 0.6656655 0.6656655 0.7163284 0.7706796 :EIG00041: 0.8424752 0.8547391 0.8591144 0.8877859 0.8877859 :EIG00046: 0.9089731 1.1133026 1.1964416 1.1964416 1.2129632 :EIG00051: 1.2538974 1.2538974 1.4578961 1.4732190 1.4738228 :EIG00056: 1.4738228 1.4876873 1.5586668 1.6443823 1.6869081 :EIG00061: 1.8240655 1.8338782 1.8985390 1.8985390 1.9211049 :EIG00066: 1.9211049 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250881 0.282364 2.00000000 :BAN00027: 27 0.263070 0.309219 2.00000000 :BAN00028: 28 0.294222 0.341219 2.00000000 :BAN00029: 29 0.314059 0.374101 2.00000000 :BAN00030: 30 0.349083 0.414140 2.00000000 :BAN00031: 31 0.353447 0.462854 2.00000000 :BAN00032: 32 0.396111 0.470859 2.00000000 :BAN00033: 33 0.402804 0.484977 1.96464836 :BAN00034: 34 0.427531 0.515476 1.74960776 :BAN00035: 35 0.441585 0.567691 0.27602107 :BAN00036: 36 0.465366 0.631830 0.00972281 :BAN00037: 37 0.528931 0.673230 0.00000000 :BAN00038: 38 0.533862 0.737224 0.00000000 :BAN00039: 39 0.675674 0.800587 0.00000000 :BAN00040: 40 0.728000 0.839254 0.00000000 :BAN00041: 41 0.789175 0.889453 0.00000000 Energy to separate low and high energystates: 0.04903 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97382 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56699 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2199 0.0310 2.1343 4.3332 0.0000 1.2430 1.2971 1.1693 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2524 6.1415 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.168162 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4412 9.9530 -2.0539 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5006 0.2530 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.605581 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280616 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2940 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730006532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318530928 Ry :2S 001: 2S -59.244903139 Ry :2PP001: 2P* -50.946896100 Ry :2P 001: 2P -50.029492161 Ry :3S 001: 3S -5.914148007 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.742 0.000 0.000 262.742 :1S 002: 1S -860.156995809 Ry :2S 002: 2S -108.289681650 Ry :2PP002: 2P* -96.646191688 Ry :2P 002: 2P -93.958913203 Ry :3S 002: 3S -13.047754409 Ry :3PP002: 3P* -9.136763638 Ry :3P 002: 3P -8.767751158 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255876157 Ry :2S 003: 2S -29.454331510 Ry :2PP003: 2P* -23.783574030 Ry :2P 003: 2P -23.512504616 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010593 0.000000 14883.071656 14889.082249 :RTO002: 2 39.350610 0.000000 34991.529570 35030.880180 :RTO003: 3 61.083475 0.000000 6037.130340 6098.213815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0793974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1274516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905832 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901469 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006023 :DIS : CHARGE DISTANCE ( 0.0012942 for atom 1 spin 1) 0.0007960 :BIG check (qbig,qrms,qtot) 0.431D-03 0.634D-03 0.796D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01558 DISTAN 0.0002013 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004466 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.9990 Expected 0.0650 Next 0.0350 All 1.0063 :INFO : Bounds 0.509D-01 0.200D+00 0.286D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.029 RED 0.999 PRED 0.065 NEXT 0.035 :INFO : DMIXM and Projections 0.509D-01 0.350D-01 :DIRP : |BROYD|= 0.431D-03 |PRATT|= 0.201D-03 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.815D-03 |PRATT|= 0.106D-02 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.623 0.000 0.000 -83.623 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.623 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.623000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE536:536. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 1.99538 *10**21 V / m**2 V20 TOT/SRF= 1.72805 -0.02472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99769 0.00000 0.00000 -0.99769 0.00000 0.00000 0.00000 -0.99769 0.00000 0.00000 -0.99769 0.00000 0.00000 0.00000 1.99538 0.00000 0.00000 1.99538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64694 *10**21 V / m**2 V20 TOT/SRF= 2.29231 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32347 0.00000 0.00000 -1.32347 0.00000 0.00000 0.00000 -1.32347 0.00000 0.00000 -1.32347 0.00000 0.00000 0.00000 2.64694 0.00000 0.00000 2.64694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82221 *10**21 V / m**2 V20 TOT/SRF= -0.71206 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41111 0.00000 0.00000 0.41111 0.00000 0.00000 0.00000 0.41111 0.00000 0.00000 0.41111 0.00000 0.00000 0.00000 -0.82221 0.00000 0.00000 -0.82221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.024 0.000 0.000 -347.024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340185E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931942E-02 :DEN : DENSITY INTEGRALS = -6541.698687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74713 -0.08491 -0.66221 v5,v5c,v5x -0.74713 -0.08491 -0.66221 :VZERY:v0,v0c,v0x -1.76207 -0.99550 -0.76657 v5,v5c,v5x -1.76207 -0.99550 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253376 -3.4253376 -3.4189703 -3.4188469 -3.4188469 :EIG00006: -3.4175333 -2.4781873 -2.0548670 -2.0548670 -2.0547469 :EIG00011: -2.0547469 -2.0546907 -2.0538251 -2.0534051 -2.0533678 :EIG00016: -2.0525610 -2.0523013 -1.0824971 -1.0824971 -1.0812604 :EIG00021: -0.3962203 -0.2535631 0.0990455 0.2382750 0.2508911 :EIG00026: 0.2508911 0.3006059 0.3412263 0.3412263 0.4096393 :EIG00031: 0.4165402 0.4627438 0.4816702 0.4816702 0.5101686 :EIG00036: 0.6163362 0.6656739 0.6656739 0.7163329 0.7706896 :EIG00041: 0.8424718 0.8547480 0.8591212 0.8877875 0.8877875 :EIG00046: 0.9089804 1.1133032 1.1964487 1.1964487 1.2129748 :EIG00051: 1.2539020 1.2539020 1.4579037 1.4732215 1.4738300 :EIG00056: 1.4738300 1.4876930 1.5586725 1.6443841 1.6869138 :EIG00061: 1.8240698 1.8338858 1.8985438 1.8985438 1.9211093 :EIG00066: 1.9211093 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250891 0.282370 2.00000000 :BAN00027: 27 0.263080 0.309231 2.00000000 :BAN00028: 28 0.294230 0.341226 2.00000000 :BAN00029: 29 0.314067 0.374114 2.00000000 :BAN00030: 30 0.349095 0.414155 2.00000000 :BAN00031: 31 0.353460 0.462868 2.00000000 :BAN00032: 32 0.396124 0.470869 2.00000000 :BAN00033: 33 0.402819 0.484990 1.96464588 :BAN00034: 34 0.427545 0.515490 1.74959814 :BAN00035: 35 0.441600 0.567702 0.27603844 :BAN00036: 36 0.465378 0.631831 0.00972857 :BAN00037: 37 0.528945 0.673238 0.00000000 :BAN00038: 38 0.533875 0.737232 0.00000000 :BAN00039: 39 0.675684 0.800593 0.00000000 :BAN00040: 40 0.728002 0.839259 0.00000000 :BAN00041: 41 0.789179 0.889456 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2198 0.0310 2.1343 4.3332 0.0000 1.2430 1.2971 1.1693 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2524 6.1415 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.170418 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5006 0.2531 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.606236 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280645 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771346 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729296351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318497085 Ry :2S 001: 2S -59.244875087 Ry :2PP001: 2P* -50.946867073 Ry :2P 001: 2P -50.029463220 Ry :3S 001: 3S -5.914130501 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.930 0.000 0.000 262.930 :1S 002: 1S -860.156966708 Ry :2S 002: 2S -108.289658494 Ry :2PP002: 2P* -96.646167420 Ry :2P 002: 2P -93.958889079 Ry :3S 002: 3S -13.047743314 Ry :3PP002: 3P* -9.136752583 Ry :3P 002: 3P -8.767740297 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255832487 Ry :2S 003: 2S -29.454311242 Ry :2PP003: 2P* -23.783551241 Ry :2P 003: 2P -23.512481981 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010559 0.000000 14883.071301 14889.081860 :RTO002: 2 39.350544 0.000000 34991.528912 35030.879456 :RTO003: 3 61.083417 0.000000 6037.130079 6098.213495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0794912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905987 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006338 :DIS : CHARGE DISTANCE ( 0.0013537 for atom 1 spin 1) 0.0008358 :BIG check (qbig,qrms,qtot) 0.451D-03 0.665D-03 0.836D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01580 DISTAN 0.0001945 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004645 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 1.0039 Expected 0.0350 Next 0.0291 All 1.0374 :INFO : Bounds 0.491D-01 0.200D+00 0.343D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 1.004 PRED 0.035 NEXT 0.029 :INFO : DMIXM and Projections 0.491D-01 0.291D-01 :DIRP : |BROYD|= 0.542D-04 |PRATT|= 0.188D-03 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.106D-02 ANGLE= 124.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901394 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.094 0.000 0.000 -84.094 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.094 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.094000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE537:537. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 1.99718 *10**21 V / m**2 V20 TOT/SRF= 1.72961 -0.02471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99859 0.00000 0.00000 -0.99859 0.00000 0.00000 0.00000 -0.99859 0.00000 0.00000 -0.99859 0.00000 0.00000 0.00000 1.99718 0.00000 0.00000 1.99718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64616 *10**21 V / m**2 V20 TOT/SRF= 2.29164 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32308 0.00000 0.00000 -1.32308 0.00000 0.00000 0.00000 -1.32308 0.00000 0.00000 -1.32308 0.00000 0.00000 0.00000 2.64616 0.00000 0.00000 2.64616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82271 *10**21 V / m**2 V20 TOT/SRF= -0.71249 -0.04068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41135 0.00000 0.00000 0.41135 0.00000 0.00000 0.00000 0.41135 0.00000 0.00000 0.41135 0.00000 0.00000 0.00000 -0.82271 0.00000 0.00000 -0.82271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.026 0.000 0.000 -347.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340124E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932508E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932508E-02 :DEN : DENSITY INTEGRALS = -6541.699039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08492 -0.08492 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74713 -0.08492 -0.66221 v5,v5c,v5x -0.74713 -0.08492 -0.66221 :VZERY:v0,v0c,v0x -1.76207 -0.99550 -0.76657 v5,v5c,v5x -1.76207 -0.99550 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253370 -3.4253370 -3.4189679 -3.4188463 -3.4188463 :EIG00006: -3.4175310 -2.4781886 -2.0548630 -2.0548630 -2.0547429 :EIG00011: -2.0547429 -2.0546867 -2.0538211 -2.0534014 -2.0533640 :EIG00016: -2.0525572 -2.0522975 -1.0824987 -1.0824987 -1.0812611 :EIG00021: -0.3962191 -0.2535619 0.0990465 0.2382759 0.2508923 :EIG00026: 0.2508923 0.3006064 0.3412274 0.3412274 0.4096409 :EIG00031: 0.4165419 0.4627443 0.4816714 0.4816714 0.5101688 :EIG00036: 0.6163360 0.6656748 0.6656748 0.7163337 0.7706907 :EIG00041: 0.8424704 0.8547489 0.8591212 0.8877868 0.8877868 :EIG00046: 0.9089815 1.1133033 1.1964496 1.1964496 1.2129758 :EIG00051: 1.2539026 1.2539026 1.4579048 1.4732222 1.4738307 :EIG00056: 1.4738307 1.4876936 1.5586731 1.6443843 1.6869140 :EIG00061: 1.8240705 1.8338864 1.8985441 1.8985441 1.9211096 :EIG00066: 1.9211096 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250892 0.282371 2.00000000 :BAN00027: 27 0.263081 0.309232 2.00000000 :BAN00028: 28 0.294231 0.341227 2.00000000 :BAN00029: 29 0.314068 0.374115 2.00000000 :BAN00030: 30 0.349096 0.414156 2.00000000 :BAN00031: 31 0.353462 0.462868 2.00000000 :BAN00032: 32 0.396126 0.470869 2.00000000 :BAN00033: 33 0.402821 0.484991 1.96464429 :BAN00034: 34 0.427546 0.515492 1.74959081 :BAN00035: 35 0.441602 0.567703 0.27603739 :BAN00036: 36 0.465379 0.631831 0.00972751 :BAN00037: 37 0.528946 0.673239 0.00000000 :BAN00038: 38 0.533876 0.737233 0.00000000 :BAN00039: 39 0.675685 0.800593 0.00000000 :BAN00040: 40 0.728002 0.839259 0.00000000 :BAN00041: 41 0.789179 0.889455 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2198 0.0310 2.1343 4.3332 0.0000 1.2430 1.2971 1.1693 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2524 6.1415 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.170995 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5006 0.2531 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.606283 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280649 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771395 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.729184950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318495569 Ry :2S 001: 2S -59.244873680 Ry :2PP001: 2P* -50.946865634 Ry :2P 001: 2P -50.029461783 Ry :3S 001: 3S -5.914129328 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.900 0.000 0.000 262.900 :1S 002: 1S -860.156958175 Ry :2S 002: 2S -108.289651199 Ry :2PP002: 2P* -96.646159884 Ry :2P 002: 2P -93.958881575 Ry :3S 002: 3S -13.047739202 Ry :3PP002: 3P* -9.136748498 Ry :3P 002: 3P -8.767736272 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255833039 Ry :2S 003: 2S -29.454312555 Ry :2PP003: 2P* -23.783552477 Ry :2P 003: 2P -23.512483222 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010555 0.000000 14883.071274 14889.081829 :RTO002: 2 39.350506 0.000000 34991.528779 35030.879284 :RTO003: 3 61.083429 0.000000 6037.130073 6098.213502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0794986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273704 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806493 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901394 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006380 :DIS : CHARGE DISTANCE ( 0.0013559 for atom 1 spin 1) 0.0008372 :BIG check (qbig,qrms,qtot) 0.452D-03 0.666D-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 10.01583 DISTAN 0.0001944 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004669 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 1.0023 Expected 0.0291 Next 0.0237 All 1.0051 :INFO : Bounds 0.488D-01 0.200D+00 0.422D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 1.002 PRED 0.029 NEXT 0.024 :INFO : DMIXM and Projections 0.488D-01 0.237D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.188D-03 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.106D-02 ANGLE= 129.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997513 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.126 0.000 0.000 -84.126 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.126 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.126000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE538:538. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 1.99987 *10**21 V / m**2 V20 TOT/SRF= 1.73194 -0.02472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99994 0.00000 0.00000 -0.99994 0.00000 0.00000 0.00000 -0.99994 0.00000 0.00000 -0.99994 0.00000 0.00000 0.00000 1.99987 0.00000 0.00000 1.99987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64531 *10**21 V / m**2 V20 TOT/SRF= 2.29091 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32266 0.00000 0.00000 -1.32266 0.00000 0.00000 0.00000 -1.32266 0.00000 0.00000 -1.32266 0.00000 0.00000 0.00000 2.64531 0.00000 0.00000 2.64531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82362 *10**21 V / m**2 V20 TOT/SRF= -0.71327 -0.04069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41181 0.00000 0.00000 0.41181 0.00000 0.00000 0.00000 0.41181 0.00000 0.00000 0.41181 0.00000 0.00000 0.00000 -0.82362 0.00000 0.00000 -0.82362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.892 0.000 0.000 -346.892 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340040E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933496E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933496E-02 :DEN : DENSITY INTEGRALS = -6541.699568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08493 -0.08493 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74713 -0.08493 -0.66221 v5,v5c,v5x -0.74713 -0.08493 -0.66221 :VZERY:v0,v0c,v0x -1.76207 -0.99550 -0.76657 v5,v5c,v5x -1.76207 -0.99550 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253370 -3.4253370 -3.4189635 -3.4188463 -3.4188463 :EIG00006: -3.4175266 -2.4781932 -2.0548554 -2.0548554 -2.0547353 :EIG00011: -2.0547353 -2.0546790 -2.0538134 -2.0533937 -2.0533564 :EIG00016: -2.0525496 -2.0522899 -1.0825035 -1.0825035 -1.0812643 :EIG00021: -0.3962169 -0.2535593 0.0990476 0.2382770 0.2508947 :EIG00026: 0.2508947 0.3006064 0.3412297 0.3412297 0.4096437 :EIG00031: 0.4165454 0.4627445 0.4816735 0.4816735 0.5101682 :EIG00036: 0.6163349 0.6656761 0.6656761 0.7163351 0.7706920 :EIG00041: 0.8424663 0.8547502 0.8591200 0.8877845 0.8877845 :EIG00046: 0.9089840 1.1133034 1.1964507 1.1964507 1.2129768 :EIG00051: 1.2539035 1.2539035 1.4579066 1.4732238 1.4738314 :EIG00056: 1.4738314 1.4876945 1.5586742 1.6443847 1.6869135 :EIG00061: 1.8240719 1.8338872 1.8985442 1.8985442 1.9211102 :EIG00066: 1.9211102 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250895 0.282372 2.00000000 :BAN00027: 27 0.263082 0.309232 2.00000000 :BAN00028: 28 0.294232 0.341230 2.00000000 :BAN00029: 29 0.314069 0.374116 2.00000000 :BAN00030: 30 0.349098 0.414160 2.00000000 :BAN00031: 31 0.353464 0.462868 2.00000000 :BAN00032: 32 0.396127 0.470870 2.00000000 :BAN00033: 33 0.402823 0.484993 1.96464393 :BAN00034: 34 0.427548 0.515494 1.74958506 :BAN00035: 35 0.441604 0.567705 0.27604240 :BAN00036: 36 0.465380 0.631830 0.00972861 :BAN00037: 37 0.528947 0.673240 0.00000000 :BAN00038: 38 0.533877 0.737234 0.00000000 :BAN00039: 39 0.675686 0.800594 0.00000000 :BAN00040: 40 0.728000 0.839259 0.00000000 :BAN00041: 41 0.789179 0.889454 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2198 0.0310 2.1343 4.3332 0.0000 1.2429 1.2971 1.1693 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2525 6.1415 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.172420 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5006 0.2531 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.606252 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280660 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728996767 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318496295 Ry :2S 001: 2S -59.244873570 Ry :2PP001: 2P* -50.946865617 Ry :2P 001: 2P -50.029461758 Ry :3S 001: 3S -5.914127868 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.763 0.000 0.000 262.763 :1S 002: 1S -860.156942314 Ry :2S 002: 2S -108.289637417 Ry :2PP002: 2P* -96.646145690 Ry :2P 002: 2P -93.958867435 Ry :3S 002: 3S -13.047731155 Ry :3PP002: 3P* -9.136740508 Ry :3P 002: 3P -8.767728392 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255841782 Ry :2S 003: 2S -29.454319801 Ry :2PP003: 2P* -23.783559898 Ry :2P 003: 2P -23.512490631 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010544 0.000000 14883.071251 14889.081795 :RTO002: 2 39.350427 0.000000 34991.528544 35030.878970 :RTO003: 3 61.083476 0.000000 6037.130098 6098.213574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0795121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806595 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013589 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006463 :DIS : CHARGE DISTANCE ( 0.0013589 for atom 1 spin 1) 0.0008388 :BIG check (qbig,qrms,qtot) 0.453D-03 0.667D-03 0.839D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01587 DISTAN 0.0001955 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004724 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.0088 Expected 0.0237 Next 0.0234 All 1.0116 :INFO : Bounds 0.483D-01 0.200D+00 0.427D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 1.009 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.483D-01 0.234D-01 :DIRP : |BROYD|= 0.145D-04 |PRATT|= 0.188D-03 ANGLE= 122.5 DEGREES :DIRB : |BROYD|= 0.529D-04 |PRATT|= 0.106D-02 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901410 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.129 0.000 0.000 -84.129 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.129 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.129000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE539:539. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 1.99997 *10**21 V / m**2 V20 TOT/SRF= 1.73203 -0.02472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99999 0.00000 0.00000 -0.99999 0.00000 0.00000 0.00000 -0.99999 0.00000 0.00000 -0.99999 0.00000 0.00000 0.00000 1.99997 0.00000 0.00000 1.99997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64535 *10**21 V / m**2 V20 TOT/SRF= 2.29094 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32267 0.00000 0.00000 -1.32267 0.00000 0.00000 0.00000 -1.32267 0.00000 0.00000 -1.32267 0.00000 0.00000 0.00000 2.64535 0.00000 0.00000 2.64535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82371 *10**21 V / m**2 V20 TOT/SRF= -0.71335 -0.04069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41186 0.00000 0.00000 0.41186 0.00000 0.00000 0.00000 0.41186 0.00000 0.00000 0.41186 0.00000 0.00000 0.00000 -0.82371 0.00000 0.00000 -0.82371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.840 0.000 0.000 -346.840 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157830E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340034E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933592E-02 :DEN : DENSITY INTEGRALS = -6541.699553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08493 -0.08493 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74713 -0.08493 -0.66220 v5,v5c,v5x -0.74713 -0.08493 -0.66220 :VZERY:v0,v0c,v0x -1.76207 -0.99550 -0.76657 v5,v5c,v5x -1.76207 -0.99550 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253365 -3.4253365 -3.4189623 -3.4188459 -3.4188459 :EIG00006: -3.4175253 -2.4781941 -2.0548556 -2.0548556 -2.0547355 :EIG00011: -2.0547355 -2.0546792 -2.0538136 -2.0533939 -2.0533565 :EIG00016: -2.0525497 -2.0522900 -1.0825045 -1.0825045 -1.0812650 :EIG00021: -0.3962167 -0.2535591 0.0990475 0.2382773 0.2508953 :EIG00026: 0.2508953 0.3006068 0.3412302 0.3412302 0.4096444 :EIG00031: 0.4165464 0.4627449 0.4816741 0.4816741 0.5101686 :EIG00036: 0.6163345 0.6656763 0.6656763 0.7163352 0.7706920 :EIG00041: 0.8424655 0.8547505 0.8591195 0.8877840 0.8877840 :EIG00046: 0.9089846 1.1133034 1.1964508 1.1964508 1.2129766 :EIG00051: 1.2539035 1.2539035 1.4579067 1.4732240 1.4738314 :EIG00056: 1.4738314 1.4876946 1.5586743 1.6443848 1.6869132 :EIG00061: 1.8240722 1.8338873 1.8985441 1.8985441 1.9211103 :EIG00066: 1.9211103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250895 0.282372 2.00000000 :BAN00027: 27 0.263083 0.309232 2.00000000 :BAN00028: 28 0.294232 0.341230 2.00000000 :BAN00029: 29 0.314070 0.374117 2.00000000 :BAN00030: 30 0.349099 0.414161 2.00000000 :BAN00031: 31 0.353465 0.462869 2.00000000 :BAN00032: 32 0.396128 0.470870 2.00000000 :BAN00033: 33 0.402824 0.484994 1.96464317 :BAN00034: 34 0.427549 0.515495 1.74958381 :BAN00035: 35 0.441605 0.567705 0.27604291 :BAN00036: 36 0.465380 0.631830 0.00973012 :BAN00037: 37 0.528948 0.673241 0.00000000 :BAN00038: 38 0.533878 0.737234 0.00000000 :BAN00039: 39 0.675686 0.800594 0.00000000 :BAN00040: 40 0.728000 0.839259 0.00000000 :BAN00041: 41 0.789179 0.889453 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2198 0.0310 2.1343 4.3332 0.0000 1.2429 1.2971 1.1693 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2525 6.1415 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.172692 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5006 0.2531 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.606191 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280662 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771512 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728987015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318496363 Ry :2S 001: 2S -59.244873294 Ry :2PP001: 2P* -50.946865387 Ry :2P 001: 2P -50.029461524 Ry :3S 001: 3S -5.914127165 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.726 0.000 0.000 262.726 :1S 002: 1S -860.156942862 Ry :2S 002: 2S -108.289637859 Ry :2PP002: 2P* -96.646146150 Ry :2P 002: 2P -93.958867893 Ry :3S 002: 3S -13.047731359 Ry :3PP002: 3P* -9.136740710 Ry :3P 002: 3P -8.767728589 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255843972 Ry :2S 003: 2S -29.454321385 Ry :2PP003: 2P* -23.783561549 Ry :2P 003: 2P -23.512492277 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010540 0.000000 14883.071247 14889.081788 :RTO002: 2 39.350430 0.000000 34991.528546 35030.878976 :RTO003: 3 61.083487 0.000000 6037.130106 6098.213593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0795185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273574 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905935 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901410 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013635 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006482 :DIS : CHARGE DISTANCE ( 0.0013635 for atom 1 spin 1) 0.0008416 :BIG check (qbig,qrms,qtot) 0.454D-03 0.670D-03 0.842D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01588 DISTAN 0.0001961 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004740 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0032 Expected 0.0234 Next 0.0237 All 1.0033 :INFO : Bounds 0.481D-01 0.200D+00 0.422D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.116 RED 1.003 PRED 0.023 NEXT 0.024 :INFO : DMIXM and Projections 0.481D-01 0.237D-01 :DIRP : |BROYD|= 0.262D-04 |PRATT|= 0.189D-03 ANGLE= 107.4 DEGREES :DIRB : |BROYD|= 0.696D-04 |PRATT|= 0.106D-02 ANGLE= 96.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901404 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.114 0.000 0.000 -84.114 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.114 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE540:540. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 1.99986 *10**21 V / m**2 V20 TOT/SRF= 1.73193 -0.02471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99993 0.00000 0.00000 -0.99993 0.00000 0.00000 0.00000 -0.99993 0.00000 0.00000 -0.99993 0.00000 0.00000 0.00000 1.99986 0.00000 0.00000 1.99986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19983E+00 :EFG002: EFG = 2.64566 *10**21 V / m**2 V20 TOT/SRF= 2.29121 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32283 0.00000 0.00000 -1.32283 0.00000 0.00000 0.00000 -1.32283 0.00000 0.00000 -1.32283 0.00000 0.00000 0.00000 2.64566 0.00000 0.00000 2.64566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82359 *10**21 V / m**2 V20 TOT/SRF= -0.71325 -0.04069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41180 0.00000 0.00000 0.41180 0.00000 0.00000 0.00000 0.41180 0.00000 0.00000 0.41180 0.00000 0.00000 0.00000 -0.82359 0.00000 0.00000 -0.82359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.857 0.000 0.000 -346.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933432E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933432E-02 :DEN : DENSITY INTEGRALS = -6541.699538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08493 -0.08493 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74713 -0.08493 -0.66221 v5,v5c,v5x -0.74713 -0.08493 -0.66221 :VZERY:v0,v0c,v0x -1.76207 -0.99550 -0.76657 v5,v5c,v5x -1.76207 -0.99550 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253357 -3.4253357 -3.4189641 -3.4188450 -3.4188450 :EIG00006: -3.4175271 -2.4781948 -2.0548556 -2.0548556 -2.0547356 :EIG00011: -2.0547356 -2.0546793 -2.0538137 -2.0533939 -2.0533566 :EIG00016: -2.0525497 -2.0522900 -1.0825052 -1.0825052 -1.0812657 :EIG00021: -0.3962168 -0.2535592 0.0990474 0.2382780 0.2508950 :EIG00026: 0.2508950 0.3006079 0.3412301 0.3412301 0.4096435 :EIG00031: 0.4165454 0.4627461 0.4816738 0.4816738 0.5101697 :EIG00036: 0.6163337 0.6656757 0.6656757 0.7163348 0.7706920 :EIG00041: 0.8424648 0.8547508 0.8591188 0.8877836 0.8877836 :EIG00046: 0.9089842 1.1133028 1.1964509 1.1964509 1.2129763 :EIG00051: 1.2539034 1.2539034 1.4579064 1.4732238 1.4738311 :EIG00056: 1.4738311 1.4876946 1.5586743 1.6443847 1.6869122 :EIG00061: 1.8240719 1.8338873 1.8985440 1.8985440 1.9211099 :EIG00066: 1.9211099 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250895 0.282372 2.00000000 :BAN00027: 27 0.263083 0.309233 2.00000000 :BAN00028: 28 0.294232 0.341230 2.00000000 :BAN00029: 29 0.314070 0.374117 2.00000000 :BAN00030: 30 0.349099 0.414160 2.00000000 :BAN00031: 31 0.353465 0.462870 2.00000000 :BAN00032: 32 0.396128 0.470870 2.00000000 :BAN00033: 33 0.402824 0.484994 1.96464259 :BAN00034: 34 0.427548 0.515494 1.74958654 :BAN00035: 35 0.441604 0.567705 0.27604161 :BAN00036: 36 0.465380 0.631829 0.00972926 :BAN00037: 37 0.528948 0.673240 0.00000000 :BAN00038: 38 0.533878 0.737234 0.00000000 :BAN00039: 39 0.675686 0.800593 0.00000000 :BAN00040: 40 0.727999 0.839258 0.00000000 :BAN00041: 41 0.789178 0.889453 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2198 0.0310 2.1343 4.3332 0.0000 1.2429 1.2971 1.1693 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2180 0.3981 0.2525 6.1415 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.171853 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0176 0.0105 0.4927 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2942 0.0123 -0.4411 9.9530 -2.0539 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5006 0.2531 0.0646 0.3723 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.606177 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280663 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2941 0.0100 1.9739 3.9450 0.0000 0.0532 0.0624 0.0433 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2648 0.2864 0.3351 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.771498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728994476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318496842 Ry :2S 001: 2S -59.244873957 Ry :2PP001: 2P* -50.946866043 Ry :2P 001: 2P -50.029462180 Ry :3S 001: 3S -5.914127267 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.747 0.000 0.000 262.747 :1S 002: 1S -860.156942265 Ry :2S 002: 2S -108.289637349 Ry :2PP002: 2P* -96.646145617 Ry :2P 002: 2P -93.958867363 Ry :3S 002: 3S -13.047731373 Ry :3PP002: 3P* -9.136740729 Ry :3P 002: 3P -8.767728620 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255844276 Ry :2S 003: 2S -29.454321836 Ry :2PP003: 2P* -23.783561983 Ry :2P 003: 2P -23.512492713 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010537 0.000000 14883.071268 14889.081804 :RTO002: 2 39.350438 0.000000 34991.528543 35030.878982 :RTO003: 3 61.083490 0.000000 6037.130103 6098.213593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0795203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1273552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905942 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2806632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901404 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004180 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006495 :DIS : CHARGE DISTANCE ( 0.0013652 for atom 1 spin 1) 0.0008432 :BIG check (qbig,qrms,qtot) 0.455D-03 0.671D-03 0.843D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01586 DISTAN 0.0001966 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004742 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 1.0014 Expected 0.0237 Next 0.2705 All 1.0005 :INFO : Bounds 0.481D-01 0.200D+00 0.370D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.610 RED 1.001 PRED 0.024 NEXT 0.271 :INFO : DMIXM and Projections 0.481D-01 0.271D+00 :DIRP : |BROYD|= 0.412D-02 |PRATT|= 0.212D-03 ANGLE= 55.0 DEGREES :DIRB : |BROYD|= 0.150D-01 |PRATT|= 0.106D-02 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902074 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997509 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.110 0.000 0.000 -84.110 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.110 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.110000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE541:541. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45094E+00 :EFG001: EFG = 1.96035 *10**21 V / m**2 V20 TOT/SRF= 1.69771 -0.02464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98018 0.00000 0.00000 -0.98018 0.00000 0.00000 0.00000 -0.98018 0.00000 0.00000 -0.98018 0.00000 0.00000 0.00000 1.96035 0.00000 0.00000 1.96035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.64011 *10**21 V / m**2 V20 TOT/SRF= 2.28640 0.00737 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32005 0.00000 0.00000 -1.32005 0.00000 0.00000 0.00000 -1.32005 0.00000 0.00000 -1.32005 0.00000 0.00000 0.00000 2.64011 0.00000 0.00000 2.64011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.79779 *10**21 V / m**2 V20 TOT/SRF= -0.69091 -0.04011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39890 0.00000 0.00000 0.39890 0.00000 0.00000 0.00000 0.39890 0.00000 0.00000 0.39890 0.00000 0.00000 0.00000 -0.79779 0.00000 0.00000 -0.79779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 358.450 0.000 0.000 -358.450 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5906737E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5906737E-02 :DEN : DENSITY INTEGRALS = -6541.699321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08451 -0.08451 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74688 -0.08451 -0.66237 v5,v5c,v5x -0.74688 -0.08451 -0.66237 :VZERY:v0,v0c,v0x -1.76214 -0.99553 -0.76661 v5,v5c,v5x -1.76214 -0.99553 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254845 -3.4254845 -3.4192874 -3.4189940 -3.4189940 :EIG00006: -3.4178506 -2.4779454 -2.0548292 -2.0548292 -2.0547092 :EIG00011: -2.0547092 -2.0546491 -2.0537838 -2.0533825 -2.0533451 :EIG00016: -2.0525385 -2.0522789 -1.0822467 -1.0822467 -1.0810652 :EIG00021: -0.3962680 -0.2536131 0.0990543 0.2381685 0.2507319 :EIG00026: 0.2507319 0.3004747 0.3410951 0.3410951 0.4094561 :EIG00031: 0.4162828 0.4625962 0.4815069 0.4815069 0.5100502 :EIG00036: 0.6164482 0.6656402 0.6656402 0.7163120 0.7706922 :EIG00041: 0.8427026 0.8546613 0.8592478 0.8879154 0.8879154 :EIG00046: 0.9088347 1.1133048 1.1964301 1.1964301 1.2130160 :EIG00051: 1.2538947 1.2538947 1.4578616 1.4731887 1.4738260 :EIG00056: 1.4738260 1.4876715 1.5586261 1.6443604 1.6870078 :EIG00061: 1.8240040 1.8338476 1.8985682 1.8985682 1.9210893 :EIG00066: 1.9210893 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250732 0.282342 2.00000000 :BAN00027: 27 0.262983 0.309095 2.00000000 :BAN00028: 28 0.294154 0.341095 2.00000000 :BAN00029: 29 0.313960 0.373955 2.00000000 :BAN00030: 30 0.348933 0.413906 2.00000000 :BAN00031: 31 0.353264 0.462720 2.00000000 :BAN00032: 32 0.395990 0.470864 2.00000000 :BAN00033: 33 0.402610 0.484821 1.96485113 :BAN00034: 34 0.427379 0.515381 1.74988026 :BAN00035: 35 0.441382 0.567606 0.27591500 :BAN00036: 36 0.465353 0.631919 0.00935360 :BAN00037: 37 0.528786 0.673204 0.00000000 :BAN00038: 38 0.533717 0.737217 0.00000000 :BAN00039: 39 0.675675 0.800589 0.00000000 :BAN00040: 40 0.728105 0.839309 0.00000000 :BAN00041: 41 0.789223 0.889575 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2214 0.0310 2.1343 4.3332 0.0000 1.2437 1.2970 1.1690 2.5118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2179 0.3981 0.2523 6.1429 0.3931 0.0241 0.3046 :VZZ001: EFG INSIDE SPHERE 1 = 2.113928 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691232 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2786 1.5002 0.2530 0.0646 0.3721 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.620912 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279934 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0431 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1001 0.2647 0.2859 0.3349 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.767867 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.732637570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9634011626 = 26.2715333783 sum_i Sigma_oo(i)*n(i)/2= 82.532252043 *n/2= 82.5678292025 :EORB -0.676838497242 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318526970 Ry :2S 001: 2S -59.244978904 Ry :2PP001: 2P* -50.946960991 Ry :2P 001: 2P -50.029558041 Ry :3S 001: 3S -5.914333424 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 271.304 0.000 0.000 271.304 :1S 002: 1S -860.156883297 Ry :2S 002: 2S -108.289591795 Ry :2PP002: 2P* -96.646098096 Ry :2P 002: 2P -93.958820130 Ry :3S 002: 3S -13.047707508 Ry :3PP002: 3P* -9.136717138 Ry :3P 002: 3P -8.767705423 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255341195 Ry :2S 003: 2S -29.453935651 Ry :2PP003: 2P* -23.783162858 Ry :2P 003: 2P -23.512094403 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011662 0.000000 14883.072330 14889.083992 :RTO002: 2 39.349579 0.000000 34991.529259 35030.878838 :RTO003: 3 61.080844 0.000000 6037.128561 6098.209405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902074 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002543 :DIS : CHARGE DISTANCE ( 0.0002543 for atom 3 spin 1) 0.0001507 :BIG check (qbig,qrms,qtot) 0.848D-04 0.123D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01539 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000974 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.5748 Expected 0.2705 Next 0.9957 All 0.2459 :INFO : Bounds 0.962D-01 0.200D+00 0.100D+00 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.575 PRED 0.271 NEXT 0.996 :INFO : DMIXM and Projections 0.962D-01 0.996D+00 :DIRP : |BROYD|= 0.291D-03 |PRATT|= 0.296D-03 ANGLE= 13.9 DEGREES :DIRB : |BROYD|= 0.622D-03 |PRATT|= 0.520D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902067 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.997915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 87.146 0.000 0.000 -87.146 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -87.146 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -87.146000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE542:542. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.97019 *10**21 V / m**2 V20 TOT/SRF= 1.70624 -0.02462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98510 0.00000 0.00000 -0.98510 0.00000 0.00000 0.00000 -0.98510 0.00000 0.00000 -0.98510 0.00000 0.00000 0.00000 1.97019 0.00000 0.00000 1.97019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.63653 *10**21 V / m**2 V20 TOT/SRF= 2.28330 0.00739 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31826 0.00000 0.00000 -1.31826 0.00000 0.00000 0.00000 -1.31826 0.00000 0.00000 -1.31826 0.00000 0.00000 0.00000 2.63653 0.00000 0.00000 2.63653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.79912 *10**21 V / m**2 V20 TOT/SRF= -0.69206 -0.04014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39956 0.00000 0.00000 0.39956 0.00000 0.00000 0.00000 0.39956 0.00000 0.00000 0.39956 0.00000 0.00000 0.00000 -0.79912 0.00000 0.00000 -0.79912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 357.778 0.000 0.000 -357.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339965E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5907893E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5907893E-02 :DEN : DENSITY INTEGRALS = -6541.699298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08453 -0.08453 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74689 -0.08453 -0.66236 v5,v5c,v5x -0.74689 -0.08453 -0.66236 :VZERY:v0,v0c,v0x -1.76214 -0.99554 -0.76660 v5,v5c,v5x -1.76214 -0.99554 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254751 -3.4254751 -3.4192903 -3.4189845 -3.4189845 :EIG00006: -3.4178536 -2.4779505 -2.0548290 -2.0548290 -2.0547090 :EIG00011: -2.0547090 -2.0546489 -2.0537836 -2.0533823 -2.0533449 :EIG00016: -2.0525383 -2.0522786 -1.0822519 -1.0822519 -1.0810686 :EIG00021: -0.3962652 -0.2536101 0.0990541 0.2381754 0.2507351 :EIG00026: 0.2507351 0.3004850 0.3410989 0.3410989 0.4094548 :EIG00031: 0.4162824 0.4626067 0.4815103 0.4815103 0.5100612 :EIG00036: 0.6164461 0.6656400 0.6656400 0.7163143 0.7706932 :EIG00041: 0.8426985 0.8546660 0.8592466 0.8879143 0.8879143 :EIG00046: 0.9088365 1.1133041 1.1964322 1.1964322 1.2130146 :EIG00051: 1.2538969 1.2538969 1.4578641 1.4731913 1.4738269 :EIG00056: 1.4738269 1.4876730 1.5586308 1.6443608 1.6870058 :EIG00061: 1.8240056 1.8338494 1.8985699 1.8985699 1.9210911 :EIG00066: 1.9210911 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250735 0.282345 2.00000000 :BAN00027: 27 0.262989 0.309105 2.00000000 :BAN00028: 28 0.294157 0.341099 2.00000000 :BAN00029: 29 0.313966 0.373963 2.00000000 :BAN00030: 30 0.348940 0.413905 2.00000000 :BAN00031: 31 0.353269 0.462730 2.00000000 :BAN00032: 32 0.395994 0.470866 2.00000000 :BAN00033: 33 0.402615 0.484824 1.96483875 :BAN00034: 34 0.427381 0.515380 1.74988411 :BAN00035: 35 0.441386 0.567608 0.27590137 :BAN00036: 36 0.465355 0.631917 0.00935697 :BAN00037: 37 0.528791 0.673204 0.00000000 :BAN00038: 38 0.533722 0.737220 0.00000000 :BAN00039: 39 0.675676 0.800590 0.00000000 :BAN00040: 40 0.728104 0.839309 0.00000000 :BAN00041: 41 0.789223 0.889573 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56703 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2207 0.0310 2.1344 4.3333 0.0000 1.2498 1.2964 1.1677 2.5069 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1423 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.971523 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0203 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2531 0.0646 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.662857 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279770 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.772750 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731473678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318523317 Ry :2S 001: 2S -59.244973551 Ry :2PP001: 2P* -50.946955788 Ry :2P 001: 2P -50.029552824 Ry :3S 001: 3S -5.914328018 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 270.825 0.000 0.000 270.825 :1S 002: 1S -860.156886341 Ry :2S 002: 2S -108.289593951 Ry :2PP002: 2P* -96.646100404 Ry :2P 002: 2P -93.958822416 Ry :3S 002: 3S -13.047707459 Ry :3PP002: 3P* -9.136717073 Ry :3P 002: 3P -8.767705319 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255373553 Ry :2S 003: 2S -29.453954801 Ry :2PP003: 2P* -23.783183471 Ry :2P 003: 2P -23.512114925 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011645 0.000000 14883.072220 14889.083864 :RTO002: 2 39.352497 0.000000 34991.529192 35030.881690 :RTO003: 3 61.080462 0.000000 6037.128737 6098.209199 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0781915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905119 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902067 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002273 :DIS : CHARGE DISTANCE ( 0.0004258 for atom 1 spin 1) 0.0003301 :BIG check (qbig,qrms,qtot) 0.142D-03 0.240D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01554 DISTAN 0.0002293 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003500 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 2.7485 Expected 0.9957 Next 0.2441 All 3.0845 :INFO : Bounds 0.481D-01 0.200D+00 0.410D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 2.749 PRED 0.996 NEXT 0.244 :INFO : DMIXM and Projections 0.481D-01 0.244D+00 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.216D-03 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.798D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902135 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798605 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996702 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.953 0.000 0.000 -86.953 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.953 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.953000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE543:543. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.95813 *10**21 V / m**2 V20 TOT/SRF= 1.69579 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97906 0.00000 0.00000 -0.97906 0.00000 0.00000 0.00000 -0.97906 0.00000 0.00000 -0.97906 0.00000 0.00000 0.00000 1.95813 0.00000 0.00000 1.95813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.64509 *10**21 V / m**2 V20 TOT/SRF= 2.29071 0.00745 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32254 0.00000 0.00000 -1.32254 0.00000 0.00000 0.00000 -1.32254 0.00000 0.00000 -1.32254 0.00000 0.00000 0.00000 2.64509 0.00000 0.00000 2.64509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.79860 *10**21 V / m**2 V20 TOT/SRF= -0.69161 -0.04012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39930 0.00000 0.00000 0.39930 0.00000 0.00000 0.00000 0.39930 0.00000 0.00000 0.39930 0.00000 0.00000 0.00000 -0.79860 0.00000 0.00000 -0.79860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.610 0.000 0.000 -356.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5906939E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5906939E-02 :DEN : DENSITY INTEGRALS = -6541.697451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08454 -0.08454 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74691 -0.08454 -0.66237 v5,v5c,v5x -0.74691 -0.08454 -0.66237 :VZERY:v0,v0c,v0x -1.76213 -0.99552 -0.76661 v5,v5c,v5x -1.76213 -0.99552 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254930 -3.4254930 -3.4192874 -3.4190026 -3.4190026 :EIG00006: -3.4178507 -2.4779681 -2.0548322 -2.0548322 -2.0547122 :EIG00011: -2.0547122 -2.0546534 -2.0537881 -2.0533815 -2.0533441 :EIG00016: -2.0525377 -2.0522780 -1.0822674 -1.0822674 -1.0810865 :EIG00021: -0.3962653 -0.2536086 0.0990445 0.2381654 0.2507348 :EIG00026: 0.2507348 0.3004696 0.3410994 0.3410994 0.4094541 :EIG00031: 0.4162862 0.4625900 0.4815066 0.4815066 0.5100416 :EIG00036: 0.6164419 0.6656350 0.6656350 0.7163131 0.7706841 :EIG00041: 0.8426863 0.8546603 0.8592342 0.8879040 0.8879040 :EIG00046: 0.9088399 1.1133050 1.1964265 1.1964265 1.2130036 :EIG00051: 1.2538931 1.2538931 1.4578613 1.4731926 1.4738211 :EIG00056: 1.4738211 1.4876694 1.5586260 1.6443610 1.6869981 :EIG00061: 1.8240073 1.8338449 1.8985637 1.8985637 1.9210885 :EIG00066: 1.9210885 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250735 0.282340 2.00000000 :BAN00027: 27 0.262981 0.309091 2.00000000 :BAN00028: 28 0.294153 0.341099 2.00000000 :BAN00029: 29 0.313960 0.373952 2.00000000 :BAN00030: 30 0.348932 0.413909 2.00000000 :BAN00031: 31 0.353265 0.462714 2.00000000 :BAN00032: 32 0.395985 0.470857 2.00000000 :BAN00033: 33 0.402609 0.484820 1.96484282 :BAN00034: 34 0.427376 0.515376 1.74987290 :BAN00035: 35 0.441381 0.567602 0.27591512 :BAN00036: 36 0.465345 0.631913 0.00936916 :BAN00037: 37 0.528781 0.673199 0.00000000 :BAN00038: 38 0.533712 0.737211 0.00000000 :BAN00039: 39 0.675669 0.800584 0.00000000 :BAN00040: 40 0.728097 0.839301 0.00000000 :BAN00041: 41 0.789218 0.889563 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2208 0.0310 2.1344 4.3333 0.0000 1.2497 1.2965 1.1677 2.5068 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1424 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.977905 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0203 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.661938 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279779 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.772779 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731897705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318565945 Ry :2S 001: 2S -59.245005468 Ry :2PP001: 2P* -50.946989349 Ry :2P 001: 2P -50.029586237 Ry :3S 001: 3S -5.914339900 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 270.139 0.000 0.000 270.139 :1S 002: 1S -860.156898200 Ry :2S 002: 2S -108.289602052 Ry :2PP002: 2P* -96.646109164 Ry :2P 002: 2P -93.958831090 Ry :3S 002: 3S -13.047709508 Ry :3PP002: 3P* -9.136719128 Ry :3P 002: 3P -8.767707292 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255438028 Ry :2S 003: 2S -29.453994695 Ry :2PP003: 2P* -23.783226033 Ry :2P 003: 2P -23.512157322 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011615 0.000000 14883.072497 14889.084112 :RTO002: 2 39.352454 0.000000 34991.529501 35030.881954 :RTO003: 3 61.080658 0.000000 6037.129026 6098.209684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0781570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1285758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902135 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798605 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001974 :DIS : CHARGE DISTANCE ( 0.0004230 for atom 1 spin 1) 0.0003142 :BIG check (qbig,qrms,qtot) 0.141D-03 0.232D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01537 DISTAN 0.0002119 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003213 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.9211 Expected 0.2441 Next 0.2474 All 0.9184 :INFO : Bounds 0.524D-01 0.200D+00 0.404D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 0.921 PRED 0.244 NEXT 0.247 :INFO : DMIXM and Projections 0.524D-01 0.247D+00 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.213D-03 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.189D-02 |PRATT|= 0.797D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902219 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996706 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.471 0.000 0.000 -86.471 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.471 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.471000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE544:544. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.95005 *10**21 V / m**2 V20 TOT/SRF= 1.68879 -0.02474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97502 0.00000 0.00000 -0.97502 0.00000 0.00000 0.00000 -0.97502 0.00000 0.00000 -0.97502 0.00000 0.00000 0.00000 1.95005 0.00000 0.00000 1.95005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.65141 *10**21 V / m**2 V20 TOT/SRF= 2.29619 0.00750 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32571 0.00000 0.00000 -1.32571 0.00000 0.00000 0.00000 -1.32571 0.00000 0.00000 -1.32571 0.00000 0.00000 0.00000 2.65141 0.00000 0.00000 2.65141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37899E+00 :EFG003: EFG = -0.79964 *10**21 V / m**2 V20 TOT/SRF= -0.69251 -0.04014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.39982 0.00000 0.00000 0.39982 0.00000 0.00000 0.00000 0.39982 0.00000 0.00000 0.39982 0.00000 0.00000 0.00000 -0.79964 0.00000 0.00000 -0.79964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 355.771 0.000 0.000 -355.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5907917E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5907917E-02 :DEN : DENSITY INTEGRALS = -6541.696481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08455 -0.08455 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08455 -0.66236 v5,v5c,v5x -0.74692 -0.08455 -0.66236 :VZERY:v0,v0c,v0x -1.76212 -0.99551 -0.76661 v5,v5c,v5x -1.76212 -0.99551 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255168 -3.4255168 -3.4192780 -3.4190264 -3.4190264 :EIG00006: -3.4178413 -2.4779835 -2.0548255 -2.0548255 -2.0547055 :EIG00011: -2.0547055 -2.0546476 -2.0537822 -2.0533716 -2.0533342 :EIG00016: -2.0525279 -2.0522682 -1.0822818 -1.0822818 -1.0811004 :EIG00021: -0.3962633 -0.2536049 0.0990387 0.2381530 0.2507354 :EIG00026: 0.2507354 0.3004474 0.3411004 0.3411004 0.4094578 :EIG00031: 0.4162935 0.4625668 0.4815036 0.4815036 0.5100145 :EIG00036: 0.6164413 0.6656331 0.6656331 0.7163141 0.7706778 :EIG00041: 0.8426751 0.8546545 0.8592261 0.8878947 0.8878947 :EIG00046: 0.9088453 1.1133078 1.1964222 1.1964222 1.2129976 :EIG00051: 1.2538906 1.2538906 1.4578614 1.4731956 1.4738180 :EIG00056: 1.4738180 1.4876675 1.5586208 1.6443619 1.6869957 :EIG00061: 1.8240107 1.8338419 1.8985591 1.8985591 1.9210872 :EIG00066: 1.9210872 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250735 0.282335 2.00000000 :BAN00027: 27 0.262971 0.309070 2.00000000 :BAN00028: 28 0.294149 0.341100 2.00000000 :BAN00029: 29 0.313953 0.373936 2.00000000 :BAN00030: 30 0.348921 0.413915 2.00000000 :BAN00031: 31 0.353262 0.462690 2.00000000 :BAN00032: 32 0.395975 0.470849 2.00000000 :BAN00033: 33 0.402602 0.484817 1.96485217 :BAN00034: 34 0.427372 0.515376 1.74984040 :BAN00035: 35 0.441376 0.567596 0.27593377 :BAN00036: 36 0.465337 0.631912 0.00937366 :BAN00037: 37 0.528770 0.673197 0.00000000 :BAN00038: 38 0.533701 0.737203 0.00000000 :BAN00039: 39 0.675665 0.800580 0.00000000 :BAN00040: 40 0.728092 0.839294 0.00000000 :BAN00041: 41 0.789216 0.889555 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2208 0.0310 2.1344 4.3333 0.0000 1.2496 1.2966 1.1678 2.5068 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1424 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.988096 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4925 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.661653 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279784 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.772909 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.732127179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318604861 Ry :2S 001: 2S -59.245035854 Ry :2PP001: 2P* -50.947021018 Ry :2P 001: 2P -50.029617789 Ry :3S 001: 3S -5.914353396 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 269.543 0.000 0.000 269.543 :1S 002: 1S -860.156889325 Ry :2S 002: 2S -108.289592705 Ry :2PP002: 2P* -96.646099861 Ry :2P 002: 2P -93.958821780 Ry :3S 002: 3S -13.047701411 Ry :3PP002: 3P* -9.136711091 Ry :3P 002: 3P -8.767699303 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255485412 Ry :2S 003: 2S -29.454026027 Ry :2PP003: 2P* -23.783259116 Ry :2P 003: 2P -23.512190296 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011600 0.000000 14883.072640 14889.084240 :RTO002: 2 39.352270 0.000000 34991.529470 35030.881741 :RTO003: 3 61.080812 0.000000 6037.129219 6098.210032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902219 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002301 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001743 :DIS : CHARGE DISTANCE ( 0.0004040 for atom 1 spin 1) 0.0002885 :BIG check (qbig,qrms,qtot) 0.135D-03 0.215D-03 0.288D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01527 DISTAN 0.0001926 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002818 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.8930 Expected 0.2474 Next 0.2781 All 0.8793 :INFO : Bounds 0.595D-01 0.200D+00 0.360D+00 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 3.863 RED 0.893 PRED 0.247 NEXT 0.278 :INFO : DMIXM and Projections 0.595D-01 0.278D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.216D-03 ANGLE= 50.2 DEGREES :DIRB : |BROYD|= 0.440D-03 |PRATT|= 0.796D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902228 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996719 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.228 0.000 0.000 -86.228 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.228 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.228000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE545:545. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45095E+00 :EFG001: EFG = 1.95305 *10**21 V / m**2 V20 TOT/SRF= 1.69139 -0.02474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97652 0.00000 0.00000 -0.97652 0.00000 0.00000 0.00000 -0.97652 0.00000 0.00000 -0.97652 0.00000 0.00000 0.00000 1.95305 0.00000 0.00000 1.95305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19981E+00 :EFG002: EFG = 2.64981 *10**21 V / m**2 V20 TOT/SRF= 2.29481 0.00749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32491 0.00000 0.00000 -1.32491 0.00000 0.00000 0.00000 -1.32491 0.00000 0.00000 -1.32491 0.00000 0.00000 0.00000 2.64981 0.00000 0.00000 2.64981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37899E+00 :EFG003: EFG = -0.80079 *10**21 V / m**2 V20 TOT/SRF= -0.69350 -0.04015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40039 0.00000 0.00000 0.40039 0.00000 0.00000 0.00000 0.40039 0.00000 0.00000 0.40039 0.00000 0.00000 0.00000 -0.80079 0.00000 0.00000 -0.80079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 355.967 0.000 0.000 -355.967 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340442E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340442E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5909331E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5909331E-02 :DEN : DENSITY INTEGRALS = -6541.696999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08456 -0.08456 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74691 -0.08456 -0.66236 v5,v5c,v5x -0.74691 -0.08456 -0.66236 :VZERY:v0,v0c,v0x -1.76212 -0.99551 -0.76661 v5,v5c,v5x -1.76212 -0.99551 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255204 -3.4255204 -3.4192726 -3.4190300 -3.4190300 :EIG00006: -3.4178359 -2.4779815 -2.0548205 -2.0548205 -2.0547005 :EIG00011: -2.0547005 -2.0546423 -2.0537769 -2.0533670 -2.0533296 :EIG00016: -2.0525233 -2.0522636 -1.0822805 -1.0822805 -1.0810972 :EIG00021: -0.3962621 -0.2536036 0.0990411 0.2381512 0.2507362 :EIG00026: 0.2507362 0.3004428 0.3411008 0.3411008 0.4094614 :EIG00031: 0.4162966 0.4625624 0.4815044 0.4815044 0.5100095 :EIG00036: 0.6164444 0.6656356 0.6656356 0.7163158 0.7706796 :EIG00041: 0.8426763 0.8546543 0.8592296 0.8878958 0.8878958 :EIG00046: 0.9088468 1.1133094 1.1964230 1.1964230 1.2130010 :EIG00051: 1.2538914 1.2538914 1.4578635 1.4731967 1.4738199 :EIG00056: 1.4738199 1.4876686 1.5586208 1.6443628 1.6870001 :EIG00061: 1.8240119 1.8338428 1.8985602 1.8985602 1.9210882 :EIG00066: 1.9210882 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250736 0.282336 2.00000000 :BAN00027: 27 0.262970 0.309066 2.00000000 :BAN00028: 28 0.294150 0.341101 2.00000000 :BAN00029: 29 0.313953 0.373933 2.00000000 :BAN00030: 30 0.348920 0.413918 2.00000000 :BAN00031: 31 0.353262 0.462686 2.00000000 :BAN00032: 32 0.395975 0.470851 2.00000000 :BAN00033: 33 0.402602 0.484818 1.96485760 :BAN00034: 34 0.427374 0.515380 1.74983069 :BAN00035: 35 0.441377 0.567597 0.27594069 :BAN00036: 36 0.465339 0.631915 0.00937102 :BAN00037: 37 0.528770 0.673199 0.00000000 :BAN00038: 38 0.533700 0.737203 0.00000000 :BAN00039: 39 0.675667 0.800582 0.00000000 :BAN00040: 40 0.728095 0.839296 0.00000000 :BAN00041: 41 0.789219 0.889557 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2209 0.0310 2.1344 4.3333 0.0000 1.2496 1.2967 1.1678 2.5067 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1424 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.990876 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2788 1.5004 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.662043 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279781 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.772986 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -86.732015117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318599728 Ry :2S 001: 2S -59.245032610 Ry :2PP001: 2P* -50.947017451 Ry :2P 001: 2P -50.029614250 Ry :3S 001: 3S -5.914353800 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 269.580 0.000 0.000 269.580 :1S 002: 1S -860.156879645 Ry :2S 002: 2S -108.289584614 Ry :2PP002: 2P* -96.646091482 Ry :2P 002: 2P -93.958813439 Ry :3S 002: 3S -13.047696304 Ry :3PP002: 3P* -9.136706001 Ry :3P 002: 3P -8.767694263 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255474304 Ry :2S 003: 2S -29.454020202 Ry :2PP003: 2P* -23.783252724 Ry :2P 003: 2P -23.512183939 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011613 0.000000 14883.072506 14889.084119 :RTO002: 2 39.352186 0.000000 34991.529290 35030.881476 :RTO003: 3 61.080783 0.000000 6037.129162 6098.209944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1286520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797809 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902228 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001776 :DIS : CHARGE DISTANCE ( 0.0003839 for atom 1 spin 1) 0.0002780 :BIG check (qbig,qrms,qtot) 0.128D-03 0.206D-03 0.278D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01532 DISTAN 0.0001893 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002729 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9757 Expected 0.2781 Next 0.2526 All 0.9696 :INFO : Bounds 0.614D-01 0.200D+00 0.396D+00 0.614D-01 :DIRM : MEMORY 8/8 RESCALE 3.772 RED 0.976 PRED 0.278 NEXT 0.253 :INFO : DMIXM and Projections 0.614D-01 0.253D+00 :DIRP : |BROYD|= 0.504D-03 |PRATT|= 0.214D-03 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.203D-02 |PRATT|= 0.794D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.387 0.000 0.000 -86.387 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.387 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE546:546. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 1.95805 *10**21 V / m**2 V20 TOT/SRF= 1.69572 -0.02482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97903 0.00000 0.00000 -0.97903 0.00000 0.00000 0.00000 -0.97903 0.00000 0.00000 -0.97903 0.00000 0.00000 0.00000 1.95805 0.00000 0.00000 1.95805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19982E+00 :EFG002: EFG = 2.64863 *10**21 V / m**2 V20 TOT/SRF= 2.29378 0.00752 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32432 0.00000 0.00000 -1.32432 0.00000 0.00000 0.00000 -1.32432 0.00000 0.00000 -1.32432 0.00000 0.00000 0.00000 2.64863 0.00000 0.00000 2.64863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.80428 *10**21 V / m**2 V20 TOT/SRF= -0.69652 -0.04020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40214 0.00000 0.00000 0.40214 0.00000 0.00000 0.00000 0.40214 0.00000 0.00000 0.40214 0.00000 0.00000 0.00000 -0.80428 0.00000 0.00000 -0.80428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 355.842 0.000 0.000 -355.842 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147634E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147634E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913670E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5913670E-02 :DEN : DENSITY INTEGRALS = -6541.697054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08456 -0.08456 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74690 -0.08456 -0.66234 v5,v5c,v5x -0.74690 -0.08456 -0.66234 :VZERY:v0,v0c,v0x -1.76212 -0.99551 -0.76661 v5,v5c,v5x -1.76212 -0.99551 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255371 -3.4255371 -3.4192497 -3.4190467 -3.4190467 :EIG00006: -3.4178130 -2.4779771 -2.0548205 -2.0548205 -2.0547005 :EIG00011: -2.0547005 -2.0546422 -2.0537769 -2.0533660 -2.0533287 :EIG00016: -2.0525223 -2.0522627 -1.0822769 -1.0822769 -1.0810902 :EIG00021: -0.3962601 -0.2536003 0.0990432 0.2381383 0.2507388 :EIG00026: 0.2507388 0.3004200 0.3411019 0.3411019 0.4094755 :EIG00031: 0.4163112 0.4625409 0.4815059 0.4815059 0.5099868 :EIG00036: 0.6164600 0.6656439 0.6656439 0.7163210 0.7706802 :EIG00041: 0.8426818 0.8546502 0.8592398 0.8878988 0.8878988 :EIG00046: 0.9088538 1.1133183 1.1964211 1.1964211 1.2130071 :EIG00051: 1.2538927 1.2538927 1.4578690 1.4732013 1.4738253 :EIG00056: 1.4738253 1.4876706 1.5586190 1.6443683 1.6870172 :EIG00061: 1.8240159 1.8338422 1.8985624 1.8985624 1.9210919 :EIG00066: 1.9210919 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250739 0.282336 2.00000000 :BAN00027: 27 0.262960 0.309045 2.00000000 :BAN00028: 28 0.294148 0.341102 2.00000000 :BAN00029: 29 0.313948 0.373919 2.00000000 :BAN00030: 30 0.348911 0.413932 2.00000000 :BAN00031: 31 0.353260 0.462664 2.00000000 :BAN00032: 32 0.395972 0.470853 2.00000000 :BAN00033: 33 0.402600 0.484819 1.96487708 :BAN00034: 34 0.427378 0.515391 1.74978845 :BAN00035: 35 0.441379 0.567599 0.27595879 :BAN00036: 36 0.465339 0.631931 0.00937567 :BAN00037: 37 0.528766 0.673207 0.00000000 :BAN00038: 38 0.533696 0.737200 0.00000000 :BAN00039: 39 0.675670 0.800586 0.00000000 :BAN00040: 40 0.728105 0.839301 0.00000000 :BAN00041: 41 0.789229 0.889561 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2209 0.0310 2.1344 4.3333 0.0000 1.2495 1.2968 1.1679 2.5066 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3374 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1425 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.003111 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512710.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2788 1.5004 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.662510 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279761 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0430 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773230 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.732047714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318579537 Ry :2S 001: 2S -59.245017972 Ry :2PP001: 2P* -50.947001748 Ry :2P 001: 2P -50.029598644 Ry :3S 001: 3S -5.914356570 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 269.226 0.000 0.000 269.226 :1S 002: 1S -860.156893898 Ry :2S 002: 2S -108.289596267 Ry :2PP002: 2P* -96.646103726 Ry :2P 002: 2P -93.958825601 Ry :3S 002: 3S -13.047696560 Ry :3PP002: 3P* -9.136706141 Ry :3P 002: 3P -8.767694179 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255473313 Ry :2S 003: 2S -29.454019393 Ry :2PP003: 2P* -23.783251926 Ry :2P 003: 2P -23.512183138 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011695 0.000000 14883.071862 14889.083557 :RTO002: 2 39.352002 0.000000 34991.529353 35030.881355 :RTO003: 3 61.080762 0.000000 6037.129178 6098.209941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0780031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1287295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904295 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001821 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001674 :DIS : CHARGE DISTANCE ( 0.0002922 for atom 1 spin 1) 0.0002232 :BIG check (qbig,qrms,qtot) 0.974D-04 0.163D-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 10.01543 DISTAN 0.0001633 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002268 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.8470 Expected 0.2526 Next 0.2328 All 0.8332 :INFO : Bounds 0.737D-01 0.200D+00 0.430D+00 0.737D-01 :DIRM : MEMORY 8/8 RESCALE 3.679 RED 0.847 PRED 0.253 NEXT 0.233 :INFO : DMIXM and Projections 0.737D-01 0.233D+00 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.216D-03 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.463D-02 |PRATT|= 0.793D-03 ANGLE= 16.6 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798269 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.616 0.000 0.000 -86.616 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.616 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.616000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE547:547. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45091E+00 :EFG001: EFG = 1.95914 *10**21 V / m**2 V20 TOT/SRF= 1.69666 -0.02499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97957 0.00000 0.00000 -0.97957 0.00000 0.00000 0.00000 -0.97957 0.00000 0.00000 -0.97957 0.00000 0.00000 0.00000 1.95914 0.00000 0.00000 1.95914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.65377 *10**21 V / m**2 V20 TOT/SRF= 2.29823 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32688 0.00000 0.00000 -1.32688 0.00000 0.00000 0.00000 -1.32688 0.00000 0.00000 -1.32688 0.00000 0.00000 0.00000 2.65377 0.00000 0.00000 2.65377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.80983 *10**21 V / m**2 V20 TOT/SRF= -0.70133 -0.04025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40492 0.00000 0.00000 0.40492 0.00000 0.00000 0.00000 0.40492 0.00000 0.00000 0.40492 0.00000 0.00000 0.00000 -0.80983 0.00000 0.00000 -0.80983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 354.074 0.000 0.000 -354.074 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920620E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5920620E-02 :DEN : DENSITY INTEGRALS = -6541.695484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08459 -0.08459 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74689 -0.08459 -0.66231 v5,v5c,v5x -0.74689 -0.08459 -0.66231 :VZERY:v0,v0c,v0x -1.76211 -0.99550 -0.76660 v5,v5c,v5x -1.76211 -0.99550 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255667 -3.4255667 -3.4191988 -3.4190761 -3.4190761 :EIG00006: -3.4177620 -2.4779871 -2.0548332 -2.0548332 -2.0547132 :EIG00011: -2.0547132 -2.0546559 -2.0537906 -2.0533730 -2.0533356 :EIG00016: -2.0525295 -2.0522698 -1.0822853 -1.0822853 -1.0810963 :EIG00021: -0.3962560 -0.2535921 0.0990381 0.2381122 0.2507485 :EIG00026: 0.2507485 0.3003780 0.3411084 0.3411084 0.4095053 :EIG00031: 0.4163476 0.4625015 0.4815114 0.4815114 0.5099456 :EIG00036: 0.6164861 0.6656584 0.6656584 0.7163293 0.7706746 :EIG00041: 0.8426812 0.8546416 0.8592462 0.8878951 0.8878951 :EIG00046: 0.9088723 1.1133360 1.1964132 1.1964132 1.2130078 :EIG00051: 1.2538929 1.2538929 1.4578769 1.4732119 1.4738316 :EIG00056: 1.4738316 1.4876716 1.5586162 1.6443813 1.6870419 :EIG00061: 1.8240236 1.8338355 1.8985623 1.8985623 1.9210975 :EIG00066: 1.9210975 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250748 0.282336 2.00000000 :BAN00027: 27 0.262939 0.309007 2.00000000 :BAN00028: 28 0.294147 0.341108 2.00000000 :BAN00029: 29 0.313941 0.373895 2.00000000 :BAN00030: 30 0.348895 0.413966 2.00000000 :BAN00031: 31 0.353258 0.462625 2.00000000 :BAN00032: 32 0.395965 0.470850 2.00000000 :BAN00033: 33 0.402600 0.484825 1.96490399 :BAN00034: 34 0.427389 0.515410 1.74969993 :BAN00035: 35 0.441386 0.567603 0.27598632 :BAN00036: 36 0.465332 0.631957 0.00940976 :BAN00037: 37 0.528762 0.673221 0.00000000 :BAN00038: 38 0.533690 0.737191 0.00000000 :BAN00039: 39 0.675671 0.800589 0.00000000 :BAN00040: 40 0.728121 0.839306 0.00000000 :BAN00041: 41 0.789244 0.889561 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2210 0.0310 2.1344 4.3333 0.0000 1.2494 1.2971 1.1681 2.5064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1426 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.028008 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2788 1.5003 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.661688 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279749 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2857 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773688 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.732382058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318545858 Ry :2S 001: 2S -59.244989037 Ry :2PP001: 2P* -50.946971576 Ry :2P 001: 2P -50.029568589 Ry :3S 001: 3S -5.914357689 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 267.678 0.000 0.000 267.678 :1S 002: 1S -860.156958902 Ry :2S 002: 2S -108.289648737 Ry :2PP002: 2P* -96.646158764 Ry :2P 002: 2P -93.958880293 Ry :3S 002: 3S -13.047709350 Ry :3PP002: 3P* -9.136718605 Ry :3P 002: 3P -8.767705905 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255549258 Ry :2S 003: 2S -29.454065366 Ry :2PP003: 2P* -23.783301231 Ry :2P 003: 2P -23.512232233 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011840 0.000000 14883.070621 14889.082461 :RTO002: 2 39.351745 0.000000 34991.530112 35030.881857 :RTO003: 3 61.080979 0.000000 6037.129574 6098.210552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798269 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001084 :DIS : CHARGE DISTANCE ( 0.0001582 for atom 1 spin 1) 0.0001361 :BIG check (qbig,qrms,qtot) 0.527D-04 0.972D-04 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01553 DISTAN 0.0000958 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0001259 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.5712 Expected 0.2328 Next 0.3582 All 0.5575 :INFO : Bounds 0.132D+00 0.200D+00 0.279D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.580 RED 0.571 PRED 0.233 NEXT 0.358 :INFO : DMIXM and Projections 0.132D+00 0.358D+00 :DIRP : |BROYD|= 0.475D-03 |PRATT|= 0.221D-03 ANGLE= 19.8 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.791D-03 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0816201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902656 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.396 0.000 0.000 -86.396 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.396 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE548:548. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.95807 *10**21 V / m**2 V20 TOT/SRF= 1.69574 -0.02506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97904 0.00000 0.00000 -0.97904 0.00000 0.00000 0.00000 -0.97904 0.00000 0.00000 -0.97904 0.00000 0.00000 0.00000 1.95807 0.00000 0.00000 1.95807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65803 *10**21 V / m**2 V20 TOT/SRF= 2.30192 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32901 0.00000 0.00000 -1.32901 0.00000 0.00000 0.00000 -1.32901 0.00000 0.00000 -1.32901 0.00000 0.00000 0.00000 2.65803 0.00000 0.00000 2.65803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.81118 *10**21 V / m**2 V20 TOT/SRF= -0.70251 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40559 0.00000 0.00000 0.40559 0.00000 0.00000 0.00000 0.40559 0.00000 0.00000 0.40559 0.00000 0.00000 0.00000 -0.81118 0.00000 0.00000 -0.81118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.855 0.000 0.000 -352.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336188E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336188E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5922512E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5922512E-02 :DEN : DENSITY INTEGRALS = -6541.696052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74690 -0.08460 -0.66230 v5,v5c,v5x -0.74690 -0.08460 -0.66230 :VZERY:v0,v0c,v0x -1.76210 -0.99550 -0.76661 v5,v5c,v5x -1.76210 -0.99550 -0.76661 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255752 -3.4255752 -3.4191863 -3.4190847 -3.4190847 :EIG00006: -3.4177495 -2.4780079 -2.0548149 -2.0548149 -2.0546949 :EIG00011: -2.0546949 -2.0546383 -2.0537730 -2.0533516 -2.0533142 :EIG00016: -2.0525083 -2.0522486 -1.0823042 -1.0823042 -1.0811154 :EIG00021: -0.3962493 -0.2535826 0.0990352 0.2381066 0.2507542 :EIG00026: 0.2507542 0.3003680 0.3411146 0.3411146 0.4095129 :EIG00031: 0.4163591 0.4624913 0.4815135 0.4815135 0.5099349 :EIG00036: 0.6164874 0.6656623 0.6656623 0.7163324 0.7706746 :EIG00041: 0.8426685 0.8546402 0.8592372 0.8878843 0.8878843 :EIG00046: 0.9088806 1.1133387 1.1964125 1.1964125 1.2130054 :EIG00051: 1.2538940 1.2538940 1.4578799 1.4732184 1.4738314 :EIG00056: 1.4738314 1.4876717 1.5586173 1.6443861 1.6870409 :EIG00061: 1.8240254 1.8338306 1.8985603 1.8985603 1.9210974 :EIG00066: 1.9210974 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250754 0.282337 2.00000000 :BAN00027: 27 0.262935 0.308998 2.00000000 :BAN00028: 28 0.294149 0.341115 2.00000000 :BAN00029: 29 0.313943 0.373890 2.00000000 :BAN00030: 30 0.348892 0.413977 2.00000000 :BAN00031: 31 0.353258 0.462615 2.00000000 :BAN00032: 32 0.395963 0.470847 2.00000000 :BAN00033: 33 0.402601 0.484828 1.96490888 :BAN00034: 34 0.427391 0.515415 1.74967546 :BAN00035: 35 0.441388 0.567604 0.27599777 :BAN00036: 36 0.465331 0.631958 0.00941789 :BAN00037: 37 0.528762 0.673225 0.00000000 :BAN00038: 38 0.533689 0.737189 0.00000000 :BAN00039: 39 0.675672 0.800586 0.00000000 :BAN00040: 40 0.728118 0.839303 0.00000000 :BAN00041: 41 0.789245 0.889552 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2210 0.0310 2.1344 4.3333 0.0000 1.2493 1.2972 1.1681 2.5064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1426 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.034559 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0202 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2788 1.5003 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.661047 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.773840 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.732109856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318548115 Ry :2S 001: 2S -59.244988802 Ry :2PP001: 2P* -50.946971578 Ry :2P 001: 2P -50.029568571 Ry :3S 001: 3S -5.914359146 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 266.824 0.000 0.000 266.824 :1S 002: 1S -860.156933233 Ry :2S 002: 2S -108.289624451 Ry :2PP002: 2P* -96.646134221 Ry :2P 002: 2P -93.958855784 Ry :3S 002: 3S -13.047689262 Ry :3PP002: 3P* -9.136698618 Ry :3P 002: 3P -8.767686024 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255615534 Ry :2S 003: 2S -29.454110736 Ry :2PP003: 2P* -23.783348922 Ry :2P 003: 2P -23.512279778 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011864 0.000000 14883.070452 14889.082315 :RTO002: 2 39.351458 0.000000 34991.529879 35030.881336 :RTO003: 3 61.081232 0.000000 6037.129842 6098.211074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0779153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1288416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903567 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0816201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902656 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000650 :DIS : CHARGE DISTANCE ( 0.0001276 for atom 1 spin 1) 0.0000998 :BIG check (qbig,qrms,qtot) 0.425D-04 0.726D-04 0.998D-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 10.01553 DISTAN 0.0000681 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000865 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.6993 Expected 0.3582 Next 0.1855 All 0.6891 :INFO : Bounds 0.200D+00 0.200D+00 0.539D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.482 RED 0.699 PRED 0.358 NEXT 0.185 :INFO : DMIXM and Projections 0.200D+00 0.185D+00 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.231D-03 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.411D-02 |PRATT|= 0.823D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902994 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.031 0.000 0.000 -86.031 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.031 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.031000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE549:549. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.96791 *10**21 V / m**2 V20 TOT/SRF= 1.70426 -0.02517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98395 0.00000 0.00000 -0.98395 0.00000 0.00000 0.00000 -0.98395 0.00000 0.00000 -0.98395 0.00000 0.00000 0.00000 1.96791 0.00000 0.00000 1.96791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.66116 *10**21 V / m**2 V20 TOT/SRF= 2.30463 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33058 0.00000 0.00000 -1.33058 0.00000 0.00000 0.00000 -1.33058 0.00000 0.00000 -1.33058 0.00000 0.00000 0.00000 2.66116 0.00000 0.00000 2.66116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81672 *10**21 V / m**2 V20 TOT/SRF= -0.70730 -0.04034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40836 0.00000 0.00000 0.40836 0.00000 0.00000 0.00000 0.40836 0.00000 0.00000 0.40836 0.00000 0.00000 0.00000 -0.81672 0.00000 0.00000 -0.81672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.919 0.000 0.000 -350.919 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143355E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929902E-02 :DEN : DENSITY INTEGRALS = -6541.699150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08465 -0.08465 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74692 -0.08465 -0.66227 v5,v5c,v5x -0.74692 -0.08465 -0.66227 :VZERY:v0,v0c,v0x -1.76210 -0.99550 -0.76660 v5,v5c,v5x -1.76210 -0.99550 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255983 -3.4255983 -3.4191598 -3.4191078 -3.4191078 :EIG00006: -3.4177229 -2.4780428 -2.0547564 -2.0547564 -2.0546364 :EIG00011: -2.0546364 -2.0545804 -2.0537149 -2.0532890 -2.0532516 :EIG00016: -2.0524459 -2.0521862 -1.0823378 -1.0823378 -1.0811439 :EIG00021: -0.3962315 -0.2535593 0.0990367 0.2380952 0.2507659 :EIG00026: 0.2507659 0.3003429 0.3411278 0.3411278 0.4095311 :EIG00031: 0.4163826 0.4624650 0.4815180 0.4815180 0.5099069 :EIG00036: 0.6164958 0.6656738 0.6656738 0.7163432 0.7706809 :EIG00041: 0.8426459 0.8546387 0.8592281 0.8878666 0.8878666 :EIG00046: 0.9088989 1.1133463 1.1964154 1.1964154 1.2130098 :EIG00051: 1.2538998 1.2538998 1.4578921 1.4732348 1.4738356 :EIG00056: 1.4738356 1.4876760 1.5586212 1.6443974 1.6870484 :EIG00061: 1.8240312 1.8338245 1.8985608 1.8985608 1.9211002 :EIG00066: 1.9211002 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250766 0.282344 2.00000000 :BAN00027: 27 0.262928 0.308975 2.00000000 :BAN00028: 28 0.294155 0.341128 2.00000000 :BAN00029: 29 0.313947 0.373875 2.00000000 :BAN00030: 30 0.348884 0.413999 2.00000000 :BAN00031: 31 0.353259 0.462588 2.00000000 :BAN00032: 32 0.395959 0.470847 2.00000000 :BAN00033: 33 0.402602 0.484832 1.96492937 :BAN00034: 34 0.427396 0.515431 1.74961918 :BAN00035: 35 0.441391 0.567608 0.27603360 :BAN00036: 36 0.465333 0.631966 0.00941784 :BAN00037: 37 0.528758 0.673235 0.00000000 :BAN00038: 38 0.533685 0.737190 0.00000000 :BAN00039: 39 0.675680 0.800583 0.00000000 :BAN00040: 40 0.728119 0.839301 0.00000000 :BAN00041: 41 0.789252 0.889539 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2211 0.0310 2.1344 4.3333 0.0000 1.2492 1.2974 1.1682 2.5063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1427 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.049964 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2788 1.5002 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.660868 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774361 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731110564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318551044 Ry :2S 001: 2S -59.244989328 Ry :2PP001: 2P* -50.946972147 Ry :2P 001: 2P -50.029569137 Ry :3S 001: 3S -5.914365595 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.236 0.000 0.000 265.236 :1S 002: 1S -860.156830801 Ry :2S 002: 2S -108.289533125 Ry :2PP002: 2P* -96.646040777 Ry :2P 002: 2P -93.958762618 Ry :3S 002: 3S -13.047626655 Ry :3PP002: 3P* -9.136636360 Ry :3P 002: 3P -8.767624342 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255710075 Ry :2S 003: 2S -29.454180787 Ry :2PP003: 2P* -23.783421739 Ry :2P 003: 2P -23.512352417 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011921 0.000000 14883.070070 14889.081991 :RTO002: 2 39.350659 0.000000 34991.528585 35030.879245 :RTO003: 3 61.081632 0.000000 6037.130187 6098.211820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902649 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902994 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DIS : CHARGE DISTANCE ( 0.0000329 for atom 2 spin 1) 0.0000284 :BIG check (qbig,qrms,qtot) 0.110D-04 0.204D-04 0.284D-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 10.01569 DISTAN 0.0000214 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000157 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.2565 Expected 0.1855 Next 0.5469 All 0.1934 :INFO : Bounds 0.400D+00 0.200D+00 0.183D+00 0.183D+00 :DIRM : MEMORY 8/8 RESCALE 3.266 RED 0.257 PRED 0.185 NEXT 0.547 :INFO : DMIXM and Projections 0.183D+00 0.547D+00 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.623D-04 ANGLE= 52.6 DEGREES :DIRB : |BROYD|= 0.638D-03 |PRATT|= 0.145D-03 ANGLE= 109.5 DEGREES MSEC1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902956 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996787 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.683 0.000 0.000 -85.683 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.683 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.683000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE550:550. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.97475 *10**21 V / m**2 V20 TOT/SRF= 1.71019 -0.02518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98738 0.00000 0.00000 -0.98738 0.00000 0.00000 0.00000 -0.98738 0.00000 0.00000 -0.98738 0.00000 0.00000 0.00000 1.97475 0.00000 0.00000 1.97475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19988E+00 :EFG002: EFG = 2.65913 *10**21 V / m**2 V20 TOT/SRF= 2.30287 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32956 0.00000 0.00000 -1.32956 0.00000 0.00000 0.00000 -1.32956 0.00000 0.00000 -1.32956 0.00000 0.00000 0.00000 2.65913 0.00000 0.00000 2.65913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81858 *10**21 V / m**2 V20 TOT/SRF= -0.70891 -0.04037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40929 0.00000 0.00000 0.40929 0.00000 0.00000 0.00000 0.40929 0.00000 0.00000 0.40929 0.00000 0.00000 0.00000 -0.81858 0.00000 0.00000 -0.81858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.818 0.000 0.000 -350.818 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333109E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932173E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932173E-02 :DEN : DENSITY INTEGRALS = -6541.699564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99550 -0.76660 v5,v5c,v5x -1.76210 -0.99550 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4256012 -3.4256012 -3.4191568 -3.4191107 -3.4191107 :EIG00006: -3.4177199 -2.4780408 -2.0547516 -2.0547516 -2.0546316 :EIG00011: -2.0546316 -2.0545754 -2.0537099 -2.0532846 -2.0532472 :EIG00016: -2.0524414 -2.0521818 -1.0823369 -1.0823369 -1.0811402 :EIG00021: -0.3962294 -0.2535572 0.0990387 0.2380949 0.2507672 :EIG00026: 0.2507672 0.3003404 0.3411290 0.3411290 0.4095340 :EIG00031: 0.4163853 0.4624620 0.4815190 0.4815190 0.5099036 :EIG00036: 0.6164996 0.6656753 0.6656753 0.7163460 0.7706824 :EIG00041: 0.8426462 0.8546395 0.8592320 0.8878682 0.8878682 :EIG00046: 0.9089015 1.1133486 1.1964168 1.1964168 1.2130125 :EIG00051: 1.2539015 1.2539015 1.4578958 1.4732371 1.4738377 :EIG00056: 1.4738377 1.4876782 1.5586225 1.6443994 1.6870539 :EIG00061: 1.8240329 1.8338263 1.8985631 1.8985631 1.9211025 :EIG00066: 1.9211025 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250767 0.282345 2.00000000 :BAN00027: 27 0.262928 0.308973 2.00000000 :BAN00028: 28 0.294156 0.341129 2.00000000 :BAN00029: 29 0.313947 0.373873 2.00000000 :BAN00030: 30 0.348884 0.414001 2.00000000 :BAN00031: 31 0.353260 0.462585 2.00000000 :BAN00032: 32 0.395959 0.470849 2.00000000 :BAN00033: 33 0.402602 0.484833 1.96493244 :BAN00034: 34 0.427397 0.515434 1.74961285 :BAN00035: 35 0.441391 0.567609 0.27603869 :BAN00036: 36 0.465334 0.631969 0.00941601 :BAN00037: 37 0.528758 0.673237 0.00000000 :BAN00038: 38 0.533685 0.737190 0.00000000 :BAN00039: 39 0.675682 0.800585 0.00000000 :BAN00040: 40 0.728122 0.839304 0.00000000 :BAN00041: 41 0.789255 0.889541 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4019 6.4677 6.2211 0.0310 2.1344 4.3333 0.0000 1.2492 1.2974 1.1682 2.5063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1427 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.051759 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2788 1.5002 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.661059 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279801 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774547 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999995 :SUM : SUM OF EIGENVALUES = -86.730991775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318553081 Ry :2S 001: 2S -59.244990638 Ry :2PP001: 2P* -50.946973503 Ry :2P 001: 2P -50.029570488 Ry :3S 001: 3S -5.914366541 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.055 0.000 0.000 265.055 :1S 002: 1S -860.156819893 Ry :2S 002: 2S -108.289524071 Ry :2PP002: 2P* -96.646031357 Ry :2P 002: 2P -93.958753246 Ry :3S 002: 3S -13.047621842 Ry :3PP002: 3P* -9.136631564 Ry :3P 002: 3P -8.767619615 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255702152 Ry :2S 003: 2S -29.454176443 Ry :2PP003: 2P* -23.783417008 Ry :2P 003: 2P -23.512347710 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011917 0.000000 14883.070066 14889.081983 :RTO002: 2 39.350608 0.000000 34991.528334 35030.878942 :RTO003: 3 61.081606 0.000000 6037.130156 6098.211762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902956 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0000338 for atom 2 spin 1) 0.0000272 :BIG check (qbig,qrms,qtot) 0.113D-04 0.198D-04 0.272D-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 10.01577 DISTAN 0.0000179 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000256 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 1.2999 Expected 0.5469 Next 0.2611 All 1.5088 :INFO : Bounds 0.121D+00 0.200D+00 0.383D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.465 RED 1.300 PRED 0.547 NEXT 0.261 :INFO : DMIXM and Projections 0.121D+00 0.261D+00 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.367D-04 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.147D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902803 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996794 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.763 0.000 0.000 -85.763 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.763 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.763000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE551:551. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.98045 *10**21 V / m**2 V20 TOT/SRF= 1.71512 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99023 0.00000 0.00000 -0.99023 0.00000 0.00000 0.00000 -0.99023 0.00000 0.00000 -0.99023 0.00000 0.00000 0.00000 1.98045 0.00000 0.00000 1.98045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65562 *10**21 V / m**2 V20 TOT/SRF= 2.29984 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32781 0.00000 0.00000 -1.32781 0.00000 0.00000 0.00000 -1.32781 0.00000 0.00000 -1.32781 0.00000 0.00000 0.00000 2.65562 0.00000 0.00000 2.65562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81848 *10**21 V / m**2 V20 TOT/SRF= -0.70883 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40924 0.00000 0.00000 0.40924 0.00000 0.00000 0.00000 0.40924 0.00000 0.00000 0.40924 0.00000 0.00000 0.00000 -0.81848 0.00000 0.00000 -0.81848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.204 0.000 0.000 -351.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333200E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333200E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931850E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931850E-02 :DEN : DENSITY INTEGRALS = -6541.699224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255934 -3.4255934 -3.4191693 -3.4191029 -3.4191029 :EIG00006: -3.4177325 -2.4780301 -2.0547608 -2.0547608 -2.0546408 :EIG00011: -2.0546408 -2.0545841 -2.0537187 -2.0532956 -2.0532583 :EIG00016: -2.0524524 -2.0521927 -1.0823276 -1.0823276 -1.0811300 :EIG00021: -0.3962318 -0.2535613 0.0990404 0.2381016 0.2507644 :EIG00026: 0.2507644 0.3003511 0.3411266 0.3411266 0.4095272 :EIG00031: 0.4163766 0.4624721 0.4815181 0.4815181 0.5099145 :EIG00036: 0.6164980 0.6656714 0.6656714 0.7163453 0.7706827 :EIG00041: 0.8426516 0.8546421 0.8592367 0.8878744 0.8878744 :EIG00046: 0.9088973 1.1133467 1.1964186 1.1964186 1.2130132 :EIG00051: 1.2539021 1.2539021 1.4578957 1.4732345 1.4738378 :EIG00056: 1.4738378 1.4876793 1.5586241 1.6443975 1.6870541 :EIG00061: 1.8240319 1.8338301 1.8985657 1.8985657 1.9211037 :EIG00066: 1.9211037 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250764 0.282344 2.00000000 :BAN00027: 27 0.262933 0.308983 2.00000000 :BAN00028: 28 0.294156 0.341127 2.00000000 :BAN00029: 29 0.313948 0.373880 2.00000000 :BAN00030: 30 0.348888 0.413993 2.00000000 :BAN00031: 31 0.353262 0.462595 2.00000000 :BAN00032: 32 0.395961 0.470851 2.00000000 :BAN00033: 33 0.402602 0.484832 1.96492328 :BAN00034: 34 0.427395 0.515429 1.74963028 :BAN00035: 35 0.441389 0.567608 0.27602444 :BAN00036: 36 0.465335 0.631968 0.00940931 :BAN00037: 37 0.528760 0.673233 0.00000000 :BAN00038: 38 0.533686 0.737192 0.00000000 :BAN00039: 39 0.675682 0.800587 0.00000000 :BAN00040: 40 0.728123 0.839306 0.00000000 :BAN00041: 41 0.789254 0.889546 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2211 0.0310 2.1344 4.3333 0.0000 1.2492 1.2974 1.1682 2.5063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2177 0.3982 0.2524 6.1427 0.3931 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.045422 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0058 2.0046 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2788 1.5003 0.2531 0.0646 0.3718 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.661188 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279791 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1000 0.2645 0.2858 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.774585 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731095532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9719056373 = 26.2733298355 sum_i Sigma_oo(i)*n(i)/2= 82.5434820775 *n/2= 82.5751130918 :EORB -0.676659074476 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318561128 Ry :2S 001: 2S -59.244996730 Ry :2PP001: 2P* -50.946979951 Ry :2P 001: 2P -50.029576902 Ry :3S 001: 3S -5.914365810 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.328 0.000 0.000 265.328 :1S 002: 1S -860.156829334 Ry :2S 002: 2S -108.289533511 Ry :2PP002: 2P* -96.646040754 Ry :2P 002: 2P -93.958762648 Ry :3S 002: 3S -13.047631980 Ry :3PP002: 3P* -9.136641663 Ry :3P 002: 3P -8.767629710 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255670213 Ry :2S 003: 2S -29.454153962 Ry :2PP003: 2P* -23.783393468 Ry :2P 003: 2P -23.512324236 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.011878 0.000000 14883.070365 14889.082243 :RTO002: 2 39.350805 0.000000 34991.528346 35030.879151 :RTO003: 3 61.081478 0.000000 6037.130041 6098.211519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0778394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902803 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0000177 for atom 1 spin 1) 0.0000112 :BIG check (qbig,qrms,qtot) 0.591D-05 0.920D-05 0.112D-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 10.01582 DISTAN 0.0000094 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000048 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.3925 Expected 0.2611 Next 0.8921 All 0.2198 :INFO : Bounds 0.242D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.190 RED 0.392 PRED 0.261 NEXT 0.892 :INFO : DMIXM and Projections 0.112D+00 0.892D+00 :DIRP : |BROYD|= 0.288D-04 |PRATT|= 0.163D-04 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.835D-04 |PRATT|= 0.296D-04 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902800 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.996788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.876 0.000 0.000 -85.876 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.876 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.876000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE552:552. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.98093 *10**21 V / m**2 V20 TOT/SRF= 1.71553 -0.02514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99046 0.00000 0.00000 -0.99046 0.00000 0.00000 0.00000 -0.99046 0.00000 0.00000 -0.99046 0.00000 0.00000 0.00000 1.98093 0.00000 0.00000 1.98093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65555 *10**21 V / m**2 V20 TOT/SRF= 2.29978 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32778 0.00000 0.00000 -1.32778 0.00000 0.00000 0.00000 -1.32778 0.00000 0.00000 -1.32778 0.00000 0.00000 0.00000 2.65555 0.00000 0.00000 2.65555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81861 *10**21 V / m**2 V20 TOT/SRF= -0.70893 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40930 0.00000 0.00000 0.40930 0.00000 0.00000 0.00000 0.40930 0.00000 0.00000 0.40930 0.00000 0.00000 0.00000 -0.81861 0.00000 0.00000 -0.81861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.102 0.000 0.000 -351.102 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931928E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931928E-02 :DEN : DENSITY INTEGRALS = -6541.699069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255921 -3.4255921 -3.4191687 -3.4191016 -3.4191016 :EIG00006: -3.4177319 -2.4780307 -2.0547628 -2.0547628 -2.0546428 :EIG00011: -2.0546428 -2.0545861 -2.0537207 -2.0532974 -2.0532601 :EIG00016: -2.0524542 -2.0521945 -1.0823280 -1.0823280 -1.0811306 :EIG00021: -0.3962318 -0.2535613 0.0990399 0.2381020 0.2507650 :EIG00026: 0.2507650 0.3003521 0.3411270 0.3411270 0.4095275 :EIG00031: 0.4163773 0.4624732 0.4815186 0.4815186 0.5099158 :EIG00036: 0.6164983 0.6656715 0.6656715 0.7163453 0.7706824 :EIG00041: 0.8426515 0.8546423 0.8592364 0.8878743 0.8878743 :EIG00046: 0.9088977 1.1133469 1.1964185 1.1964185 1.2130127 :EIG00051: 1.2539022 1.2539022 1.4578958 1.4732347 1.4738379 :EIG00056: 1.4738379 1.4876792 1.5586245 1.6443978 1.6870542 :EIG00061: 1.8240319 1.8338299 1.8985658 1.8985658 1.9211038 :EIG00066: 1.9211038 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250765 0.282345 2.00000000 :BAN00027: 27 0.262934 0.308984 2.00000000 :BAN00028: 28 0.294156 0.341127 2.00000000 :BAN00029: 29 0.313948 0.373881 2.00000000 :BAN00030: 30 0.348889 0.413994 2.00000000 :BAN00031: 31 0.353262 0.462597 2.00000000 :BAN00032: 32 0.395961 0.470851 2.00000000 :BAN00033: 33 0.402603 0.484833 1.96492219 :BAN00034: 34 0.427395 0.515429 1.74963101 :BAN00035: 35 0.441390 0.567608 0.27602325 :BAN00036: 36 0.465335 0.631968 0.00941172 :BAN00037: 37 0.528760 0.673233 0.00000000 :BAN00038: 38 0.533687 0.737192 0.00000000 :BAN00039: 39 0.675682 0.800587 0.00000000 :BAN00040: 40 0.728123 0.839306 0.00000000 :BAN00041: 41 0.789254 0.889546 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.099164 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.648504 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279305 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778777 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733276608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318560174 Ry :2S 001: 2S -59.244995278 Ry :2PP001: 2P* -50.946978551 Ry :2P 001: 2P -50.029575497 Ry :3S 001: 3S -5.914364710 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.262 0.000 0.000 265.262 :1S 002: 1S -860.156834732 Ry :2S 002: 2S -108.289537950 Ry :2PP002: 2P* -96.646045374 Ry :2P 002: 2P -93.958767244 Ry :3S 002: 3S -13.047634025 Ry :3PP002: 3P* -9.136643690 Ry :3P 002: 3P -8.767631693 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255676295 Ry :2S 003: 2S -29.454157269 Ry :2PP003: 2P* -23.783397079 Ry :2P 003: 2P -23.512327828 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010117 0.000000 14883.070354 14889.080471 :RTO002: 2 39.346231 0.000000 34991.528413 35030.874643 :RTO003: 3 61.080576 0.000000 6037.130077 6098.210653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902800 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003595 :DIS : CHARGE DISTANCE ( 0.0012182 for atom 1 spin 1) 0.0007756 :BIG check (qbig,qrms,qtot) 0.406D-03 0.607D-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 10.01583 DISTAN 0.0001780 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003324 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 50.3894 Expected 0.8921 Next 0.0189 All 58.1853 :INFO : Bounds 0.560D-01 0.200D+00 0.530D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.215 RED 50.389 PRED 0.892 NEXT 0.019 :INFO : DMIXM and Projections 0.560D-01 0.189D-01 :DIRP : |BROYD|= 0.664D-04 |PRATT|= 0.156D-03 ANGLE= 107.9 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.864D-03 ANGLE= 97.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.840 0.000 0.000 -85.840 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.840 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.840000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE553:553. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.97785 *10**21 V / m**2 V20 TOT/SRF= 1.71287 -0.02514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98892 0.00000 0.00000 -0.98892 0.00000 0.00000 0.00000 -0.98892 0.00000 0.00000 -0.98892 0.00000 0.00000 0.00000 1.97785 0.00000 0.00000 1.97785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65669 *10**21 V / m**2 V20 TOT/SRF= 2.30076 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32834 0.00000 0.00000 -1.32834 0.00000 0.00000 0.00000 -1.32834 0.00000 0.00000 -1.32834 0.00000 0.00000 0.00000 2.65669 0.00000 0.00000 2.65669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81806 *10**21 V / m**2 V20 TOT/SRF= -0.70846 -0.04037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40903 0.00000 0.00000 0.40903 0.00000 0.00000 0.00000 0.40903 0.00000 0.00000 0.40903 0.00000 0.00000 0.00000 -0.81806 0.00000 0.00000 -0.81806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.170 0.000 0.000 -351.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931343E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931343E-02 :DEN : DENSITY INTEGRALS = -6541.699183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99550 -0.76660 v5,v5c,v5x -1.76210 -0.99550 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255942 -3.4255942 -3.4191684 -3.4191037 -3.4191037 :EIG00006: -3.4177315 -2.4780324 -2.0547601 -2.0547601 -2.0546401 :EIG00011: -2.0546401 -2.0545836 -2.0537181 -2.0532946 -2.0532572 :EIG00016: -2.0524514 -2.0521917 -1.0823293 -1.0823293 -1.0811326 :EIG00021: -0.3962319 -0.2535611 0.0990396 0.2381005 0.2507645 :EIG00026: 0.2507645 0.3003498 0.3411266 0.3411266 0.4095274 :EIG00031: 0.4163771 0.4624709 0.4815178 0.4815178 0.5099133 :EIG00036: 0.6164973 0.6656716 0.6656716 0.7163447 0.7706823 :EIG00041: 0.8426507 0.8546414 0.8592349 0.8878730 0.8878730 :EIG00046: 0.9088973 1.1133464 1.1964179 1.1964179 1.2130124 :EIG00051: 1.2539016 1.2539016 1.4578948 1.4732344 1.4738372 :EIG00056: 1.4738372 1.4876785 1.5586234 1.6443973 1.6870527 :EIG00061: 1.8240317 1.8338290 1.8985647 1.8985647 1.9211029 :EIG00066: 1.9211029 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250764 0.282344 2.00000000 :BAN00027: 27 0.262932 0.308982 2.00000000 :BAN00028: 28 0.294156 0.341127 2.00000000 :BAN00029: 29 0.313947 0.373879 2.00000000 :BAN00030: 30 0.348887 0.413994 2.00000000 :BAN00031: 31 0.353261 0.462594 2.00000000 :BAN00032: 32 0.395960 0.470850 2.00000000 :BAN00033: 33 0.402602 0.484832 1.96492357 :BAN00034: 34 0.427395 0.515429 1.74962728 :BAN00035: 35 0.441389 0.567608 0.27602419 :BAN00036: 36 0.465335 0.631967 0.00941004 :BAN00037: 37 0.528759 0.673233 0.00000000 :BAN00038: 38 0.533686 0.737192 0.00000000 :BAN00039: 39 0.675682 0.800586 0.00000000 :BAN00040: 40 0.728122 0.839305 0.00000000 :BAN00041: 41 0.789254 0.889545 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.099935 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.648595 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279306 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778702 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733271129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318560156 Ry :2S 001: 2S -59.244996103 Ry :2PP001: 2P* -50.946979279 Ry :2P 001: 2P -50.029576235 Ry :3S 001: 3S -5.914366015 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.331 0.000 0.000 265.331 :1S 002: 1S -860.156829635 Ry :2S 002: 2S -108.289533461 Ry :2PP002: 2P* -96.646040779 Ry :2P 002: 2P -93.958762663 Ry :3S 002: 3S -13.047631135 Ry :3PP002: 3P* -9.136640825 Ry :3P 002: 3P -8.767628863 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255677576 Ry :2S 003: 2S -29.454158780 Ry :2PP003: 2P* -23.783398568 Ry :2P 003: 2P -23.512329318 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010124 0.000000 14883.070323 14889.080446 :RTO002: 2 39.346188 0.000000 34991.528396 35030.874584 :RTO003: 3 61.080587 0.000000 6037.130069 6098.210656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005483 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003572 :DIS : CHARGE DISTANCE ( 0.0012220 for atom 1 spin 1) 0.0007796 :BIG check (qbig,qrms,qtot) 0.407D-03 0.610D-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 10.01579 DISTAN 0.0001799 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003337 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 1.0073 Expected 0.0189 Next 0.0137 All 1.0042 :INFO : Bounds 0.558D-01 0.200D+00 0.732D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.244 RED 1.007 PRED 0.019 NEXT 0.014 :INFO : DMIXM and Projections 0.558D-01 0.137D-01 :DIRP : |BROYD|= 0.871D-04 |PRATT|= 0.159D-03 ANGLE= 70.1 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.865D-03 ANGLE= 77.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902801 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.839 0.000 0.000 -85.839 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.839 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.839000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE554:554. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.98165 *10**21 V / m**2 V20 TOT/SRF= 1.71616 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99083 0.00000 0.00000 -0.99083 0.00000 0.00000 0.00000 -0.99083 0.00000 0.00000 -0.99083 0.00000 0.00000 0.00000 1.98165 0.00000 0.00000 1.98165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65521 *10**21 V / m**2 V20 TOT/SRF= 2.29948 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32760 0.00000 0.00000 -1.32760 0.00000 0.00000 0.00000 -1.32760 0.00000 0.00000 -1.32760 0.00000 0.00000 0.00000 2.65521 0.00000 0.00000 2.65521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81875 *10**21 V / m**2 V20 TOT/SRF= -0.70906 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40938 0.00000 0.00000 0.40938 0.00000 0.00000 0.00000 0.40938 0.00000 0.00000 0.40938 0.00000 0.00000 0.00000 -0.81875 0.00000 0.00000 -0.81875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.075 0.000 0.000 -351.075 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333072E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932078E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932078E-02 :DEN : DENSITY INTEGRALS = -6541.699149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255910 -3.4255910 -3.4191682 -3.4191005 -3.4191005 :EIG00006: -3.4177314 -2.4780315 -2.0547620 -2.0547620 -2.0546420 :EIG00011: -2.0546420 -2.0545853 -2.0537199 -2.0532967 -2.0532593 :EIG00016: -2.0524535 -2.0521938 -1.0823287 -1.0823287 -1.0811312 :EIG00021: -0.3962314 -0.2535609 0.0990402 0.2381027 0.2507655 :EIG00026: 0.2507655 0.3003532 0.3411275 0.3411275 0.4095280 :EIG00031: 0.4163778 0.4624742 0.4815192 0.4815192 0.5099170 :EIG00036: 0.6164982 0.6656719 0.6656719 0.7163455 0.7706828 :EIG00041: 0.8426510 0.8546428 0.8592363 0.8878740 0.8878740 :EIG00046: 0.9088981 1.1133468 1.1964188 1.1964188 1.2130129 :EIG00051: 1.2539025 1.2539025 1.4578961 1.4732350 1.4738381 :EIG00056: 1.4738381 1.4876794 1.5586250 1.6443980 1.6870542 :EIG00061: 1.8240319 1.8338299 1.8985659 1.8985659 1.9211039 :EIG00066: 1.9211039 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250766 0.282345 2.00000000 :BAN00027: 27 0.262934 0.308985 2.00000000 :BAN00028: 28 0.294157 0.341128 2.00000000 :BAN00029: 29 0.313949 0.373882 2.00000000 :BAN00030: 30 0.348890 0.413994 2.00000000 :BAN00031: 31 0.353263 0.462598 2.00000000 :BAN00032: 32 0.395962 0.470851 2.00000000 :BAN00033: 33 0.402604 0.484833 1.96492067 :BAN00034: 34 0.427396 0.515429 1.74962891 :BAN00035: 35 0.441391 0.567609 0.27602140 :BAN00036: 36 0.465335 0.631968 0.00941182 :BAN00037: 37 0.528761 0.673234 0.00000000 :BAN00038: 38 0.533688 0.737193 0.00000000 :BAN00039: 39 0.675683 0.800587 0.00000000 :BAN00040: 40 0.728123 0.839306 0.00000000 :BAN00041: 41 0.789254 0.889546 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131565 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.099003 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.648465 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778799 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733238919 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318559144 Ry :2S 001: 2S -59.244994089 Ry :2PP001: 2P* -50.946977374 Ry :2P 001: 2P -50.029574320 Ry :3S 001: 3S -5.914363743 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.240 0.000 0.000 265.240 :1S 002: 1S -860.156833527 Ry :2S 002: 2S -108.289536837 Ry :2PP002: 2P* -96.646044241 Ry :2P 002: 2P -93.958766114 Ry :3S 002: 3S -13.047633230 Ry :3PP002: 3P* -9.136642900 Ry :3P 002: 3P -8.767630910 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255678708 Ry :2S 003: 2S -29.454158953 Ry :2PP003: 2P* -23.783398845 Ry :2P 003: 2P -23.512329589 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010116 0.000000 14883.070354 14889.080469 :RTO002: 2 39.346225 0.000000 34991.528393 35030.874618 :RTO003: 3 61.080587 0.000000 6037.130087 6098.210674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902801 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005402 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003583 :DIS : CHARGE DISTANCE ( 0.0012148 for atom 1 spin 1) 0.0007737 :BIG check (qbig,qrms,qtot) 0.405D-03 0.605D-03 0.774D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01585 DISTAN 0.0001774 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003312 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 0.9895 Expected 0.0137 Next 0.0138 All 0.9923 :INFO : Bounds 0.562D-01 0.200D+00 0.727D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 0.990 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.562D-01 0.138D-01 :DIRP : |BROYD|= 0.248D-05 |PRATT|= 0.159D-03 ANGLE= 57.9 DEGREES :DIRB : |BROYD|= 0.104D-04 |PRATT|= 0.865D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902803 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.835 0.000 0.000 -85.835 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.835 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.835000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE555:555. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.98169 *10**21 V / m**2 V20 TOT/SRF= 1.71619 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99084 0.00000 0.00000 -0.99084 0.00000 0.00000 0.00000 -0.99084 0.00000 0.00000 -0.99084 0.00000 0.00000 0.00000 1.98169 0.00000 0.00000 1.98169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65516 *10**21 V / m**2 V20 TOT/SRF= 2.29944 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32758 0.00000 0.00000 -1.32758 0.00000 0.00000 0.00000 -1.32758 0.00000 0.00000 -1.32758 0.00000 0.00000 0.00000 2.65516 0.00000 0.00000 2.65516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81877 *10**21 V / m**2 V20 TOT/SRF= -0.70907 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40938 0.00000 0.00000 0.40938 0.00000 0.00000 0.00000 0.40938 0.00000 0.00000 0.40938 0.00000 0.00000 0.00000 -0.81877 0.00000 0.00000 -0.81877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.073 0.000 0.000 -351.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333070E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333070E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932089E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932089E-02 :DEN : DENSITY INTEGRALS = -6541.699170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255908 -3.4255908 -3.4191680 -3.4191003 -3.4191003 :EIG00006: -3.4177312 -2.4780317 -2.0547618 -2.0547618 -2.0546418 :EIG00011: -2.0546418 -2.0545851 -2.0537197 -2.0532965 -2.0532591 :EIG00016: -2.0524533 -2.0521936 -1.0823289 -1.0823289 -1.0811314 :EIG00021: -0.3962313 -0.2535608 0.0990403 0.2381028 0.2507657 :EIG00026: 0.2507657 0.3003533 0.3411276 0.3411276 0.4095281 :EIG00031: 0.4163779 0.4624744 0.4815194 0.4815194 0.5099172 :EIG00036: 0.6164981 0.6656720 0.6656720 0.7163455 0.7706829 :EIG00041: 0.8426508 0.8546428 0.8592362 0.8878739 0.8878739 :EIG00046: 0.9088981 1.1133468 1.1964188 1.1964188 1.2130130 :EIG00051: 1.2539025 1.2539025 1.4578961 1.4732351 1.4738382 :EIG00056: 1.4738382 1.4876794 1.5586251 1.6443980 1.6870541 :EIG00061: 1.8240319 1.8338299 1.8985659 1.8985659 1.9211039 :EIG00066: 1.9211039 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250766 0.282345 2.00000000 :BAN00027: 27 0.262934 0.308985 2.00000000 :BAN00028: 28 0.294157 0.341128 2.00000000 :BAN00029: 29 0.313949 0.373882 2.00000000 :BAN00030: 30 0.348890 0.413994 2.00000000 :BAN00031: 31 0.353263 0.462598 2.00000000 :BAN00032: 32 0.395962 0.470851 2.00000000 :BAN00033: 33 0.402604 0.484834 1.96492032 :BAN00034: 34 0.427396 0.515429 1.74962815 :BAN00035: 35 0.441391 0.567609 0.27602095 :BAN00036: 36 0.465336 0.631968 0.00941178 :BAN00037: 37 0.528761 0.673234 0.00000000 :BAN00038: 38 0.533688 0.737193 0.00000000 :BAN00039: 39 0.675683 0.800587 0.00000000 :BAN00040: 40 0.728123 0.839306 0.00000000 :BAN00041: 41 0.789254 0.889546 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.099002 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.648461 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778800 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733230414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318558882 Ry :2S 001: 2S -59.244993830 Ry :2PP001: 2P* -50.946977113 Ry :2P 001: 2P -50.029574059 Ry :3S 001: 3S -5.914363551 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.239 0.000 0.000 265.239 :1S 002: 1S -860.156833129 Ry :2S 002: 2S -108.289536478 Ry :2PP002: 2P* -96.646043874 Ry :2P 002: 2P -93.958765748 Ry :3S 002: 3S -13.047632986 Ry :3PP002: 3P* -9.136642657 Ry :3P 002: 3P -8.767630670 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255679165 Ry :2S 003: 2S -29.454159310 Ry :2PP003: 2P* -23.783399214 Ry :2P 003: 2P -23.512329957 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010116 0.000000 14883.070356 14889.080471 :RTO002: 2 39.346223 0.000000 34991.528389 35030.874612 :RTO003: 3 61.080590 0.000000 6037.130088 6098.210678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902803 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005403 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003579 :DIS : CHARGE DISTANCE ( 0.0012140 for atom 1 spin 1) 0.0007733 :BIG check (qbig,qrms,qtot) 0.405D-03 0.605D-03 0.773D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01585 DISTAN 0.0001773 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003309 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9993 Expected 0.0138 Next 0.0147 All 0.9992 :INFO : Bounds 0.563D-01 0.200D+00 0.679D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 3.316 RED 0.999 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.563D-01 0.147D-01 :DIRP : |BROYD|= 0.400D-05 |PRATT|= 0.161D-03 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.303D-04 |PRATT|= 0.865D-03 ANGLE= 91.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817557 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990945 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.834 0.000 0.000 -85.834 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.834 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE556:556. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.98141 *10**21 V / m**2 V20 TOT/SRF= 1.71595 -0.02514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99071 0.00000 0.00000 -0.99071 0.00000 0.00000 0.00000 -0.99071 0.00000 0.00000 -0.99071 0.00000 0.00000 0.00000 1.98141 0.00000 0.00000 1.98141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65516 *10**21 V / m**2 V20 TOT/SRF= 2.29943 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32758 0.00000 0.00000 -1.32758 0.00000 0.00000 0.00000 -1.32758 0.00000 0.00000 -1.32758 0.00000 0.00000 0.00000 2.65516 0.00000 0.00000 2.65516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81878 *10**21 V / m**2 V20 TOT/SRF= -0.70908 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40939 0.00000 0.00000 0.40939 0.00000 0.00000 0.00000 0.40939 0.00000 0.00000 0.40939 0.00000 0.00000 0.00000 -0.81878 0.00000 0.00000 -0.81878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.095 0.000 0.000 -351.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333074E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333074E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932093E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932093E-02 :DEN : DENSITY INTEGRALS = -6541.699107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255910 -3.4255910 -3.4191671 -3.4191005 -3.4191005 :EIG00006: -3.4177302 -2.4780312 -2.0547629 -2.0547629 -2.0546429 :EIG00011: -2.0546429 -2.0545862 -2.0537208 -2.0532976 -2.0532602 :EIG00016: -2.0524544 -2.0521947 -1.0823284 -1.0823284 -1.0811310 :EIG00021: -0.3962315 -0.2535610 0.0990403 0.2381023 0.2507657 :EIG00026: 0.2507657 0.3003527 0.3411275 0.3411275 0.4095286 :EIG00031: 0.4163784 0.4624739 0.4815194 0.4815194 0.5099167 :EIG00036: 0.6164986 0.6656723 0.6656723 0.7163455 0.7706828 :EIG00041: 0.8426514 0.8546426 0.8592366 0.8878742 0.8878742 :EIG00046: 0.9088982 1.1133470 1.1964186 1.1964186 1.2130131 :EIG00051: 1.2539024 1.2539024 1.4578961 1.4732350 1.4738383 :EIG00056: 1.4738383 1.4876793 1.5586249 1.6443980 1.6870546 :EIG00061: 1.8240319 1.8338297 1.8985659 1.8985659 1.9211039 :EIG00066: 1.9211039 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250766 0.282345 2.00000000 :BAN00027: 27 0.262934 0.308984 2.00000000 :BAN00028: 28 0.294157 0.341128 2.00000000 :BAN00029: 29 0.313949 0.373881 2.00000000 :BAN00030: 30 0.348889 0.413995 2.00000000 :BAN00031: 31 0.353263 0.462597 2.00000000 :BAN00032: 32 0.395962 0.470851 2.00000000 :BAN00033: 33 0.402604 0.484834 1.96492361 :BAN00034: 34 0.427396 0.515430 1.74963501 :BAN00035: 35 0.441391 0.567609 0.27602715 :BAN00036: 36 0.465335 0.631968 0.00941423 :BAN00037: 37 0.528761 0.673234 0.00000000 :BAN00038: 38 0.533688 0.737193 0.00000000 :BAN00039: 39 0.675683 0.800587 0.00000000 :BAN00040: 40 0.728123 0.839306 0.00000000 :BAN00041: 41 0.789255 0.889546 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.099381 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.648469 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778796 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733250247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318557118 Ry :2S 001: 2S -59.244992482 Ry :2PP001: 2P* -50.946975695 Ry :2P 001: 2P -50.029572648 Ry :3S 001: 3S -5.914363334 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.250 0.000 0.000 265.250 :1S 002: 1S -860.156836333 Ry :2S 002: 2S -108.289539192 Ry :2PP002: 2P* -96.646046689 Ry :2P 002: 2P -93.958768549 Ry :3S 002: 3S -13.047634192 Ry :3PP002: 3P* -9.136643850 Ry :3P 002: 3P -8.767631834 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255679047 Ry :2S 003: 2S -29.454159054 Ry :2PP003: 2P* -23.783398974 Ry :2P 003: 2P -23.512329716 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010120 0.000000 14883.070287 14889.080407 :RTO002: 2 39.346226 0.000000 34991.528423 35030.874649 :RTO003: 3 61.080588 0.000000 6037.130088 6098.210675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306676 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896941 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817557 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003588 :DIS : CHARGE DISTANCE ( 0.0012142 for atom 1 spin 1) 0.0007739 :BIG check (qbig,qrms,qtot) 0.405D-03 0.605D-03 0.774D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01585 DISTAN 0.0001776 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003308 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 1.0005 Expected 0.0147 Next 0.0145 All 0.9998 :INFO : Bounds 0.563D-01 0.200D+00 0.689D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 3.365 RED 1.001 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.563D-01 0.145D-01 :DIRP : |BROYD|= 0.120D-04 |PRATT|= 0.164D-03 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.709D-04 |PRATT|= 0.866D-03 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902797 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.845 0.000 0.000 -85.845 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.845 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.845000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE557:557. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.98140 *10**21 V / m**2 V20 TOT/SRF= 1.71594 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99070 0.00000 0.00000 -0.99070 0.00000 0.00000 0.00000 -0.99070 0.00000 0.00000 -0.99070 0.00000 0.00000 0.00000 1.98140 0.00000 0.00000 1.98140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65531 *10**21 V / m**2 V20 TOT/SRF= 2.29957 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32766 0.00000 0.00000 -1.32766 0.00000 0.00000 0.00000 -1.32766 0.00000 0.00000 -1.32766 0.00000 0.00000 0.00000 2.65531 0.00000 0.00000 2.65531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81871 *10**21 V / m**2 V20 TOT/SRF= -0.70902 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40935 0.00000 0.00000 0.40935 0.00000 0.00000 0.00000 0.40935 0.00000 0.00000 0.40935 0.00000 0.00000 0.00000 -0.81871 0.00000 0.00000 -0.81871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.014 0.000 0.000 -351.014 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931990E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5931990E-02 :DEN : DENSITY INTEGRALS = -6541.699132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255896 -3.4255896 -3.4191676 -3.4190991 -3.4190991 :EIG00006: -3.4177308 -2.4780328 -2.0547622 -2.0547622 -2.0546422 :EIG00011: -2.0546422 -2.0545856 -2.0537201 -2.0532969 -2.0532595 :EIG00016: -2.0524537 -2.0521940 -1.0823300 -1.0823300 -1.0811325 :EIG00021: -0.3962312 -0.2535607 0.0990400 0.2381037 0.2507662 :EIG00026: 0.2507662 0.3003547 0.3411281 0.3411281 0.4095282 :EIG00031: 0.4163784 0.4624757 0.4815200 0.4815200 0.5099185 :EIG00036: 0.6164970 0.6656717 0.6656717 0.7163454 0.7706827 :EIG00041: 0.8426497 0.8546433 0.8592351 0.8878733 0.8878733 :EIG00046: 0.9088985 1.1133465 1.1964189 1.1964189 1.2130124 :EIG00051: 1.2539025 1.2539025 1.4578961 1.4732350 1.4738379 :EIG00056: 1.4738379 1.4876793 1.5586253 1.6443979 1.6870530 :EIG00061: 1.8240320 1.8338300 1.8985657 1.8985657 1.9211039 :EIG00066: 1.9211039 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250766 0.282345 2.00000000 :BAN00027: 27 0.262935 0.308986 2.00000000 :BAN00028: 28 0.294157 0.341128 2.00000000 :BAN00029: 29 0.313949 0.373883 2.00000000 :BAN00030: 30 0.348891 0.413995 2.00000000 :BAN00031: 31 0.353264 0.462599 2.00000000 :BAN00032: 32 0.395963 0.470851 2.00000000 :BAN00033: 33 0.402605 0.484834 1.96491863 :BAN00034: 34 0.427396 0.515429 1.74962887 :BAN00035: 35 0.441392 0.567609 0.27602096 :BAN00036: 36 0.465335 0.631967 0.00941346 :BAN00037: 37 0.528762 0.673234 0.00000000 :BAN00038: 38 0.533689 0.737193 0.00000000 :BAN00039: 39 0.675683 0.800587 0.00000000 :BAN00040: 40 0.728122 0.839306 0.00000000 :BAN00041: 41 0.789254 0.889545 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.098793 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.648365 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778803 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733223394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318559884 Ry :2S 001: 2S -59.244994228 Ry :2PP001: 2P* -50.946977607 Ry :2P 001: 2P -50.029574544 Ry :3S 001: 3S -5.914362703 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.211 0.000 0.000 265.211 :1S 002: 1S -860.156833654 Ry :2S 002: 2S -108.289536909 Ry :2PP002: 2P* -96.646044317 Ry :2P 002: 2P -93.958766189 Ry :3S 002: 3S -13.047633432 Ry :3PP002: 3P* -9.136643104 Ry :3P 002: 3P -8.767631118 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255681492 Ry :2S 003: 2S -29.454160978 Ry :2PP003: 2P* -23.783400953 Ry :2P 003: 2P -23.512331692 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010107 0.000000 14883.070534 14889.080641 :RTO002: 2 39.346237 0.000000 34991.528433 35030.874670 :RTO003: 3 61.080601 0.000000 6037.130105 6098.210706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902797 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005370 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003555 :DIS : CHARGE DISTANCE ( 0.0012059 for atom 1 spin 1) 0.0007682 :BIG check (qbig,qrms,qtot) 0.402D-03 0.601D-03 0.768D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01584 DISTAN 0.0001766 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003290 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.9946 Expected 0.0145 Next 0.0144 All 0.9946 :INFO : Bounds 0.566D-01 0.200D+00 0.693D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 3.424 RED 0.995 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.566D-01 0.144D-01 :DIRP : |BROYD|= 0.771D-04 |PRATT|= 0.167D-03 ANGLE= 126.3 DEGREES :DIRB : |BROYD|= 0.371D-03 |PRATT|= 0.866D-03 ANGLE= 128.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990943 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.803 0.000 0.000 -85.803 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.803 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.803000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE558:558. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45092E+00 :EFG001: EFG = 1.98301 *10**21 V / m**2 V20 TOT/SRF= 1.71734 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99150 0.00000 0.00000 -0.99150 0.00000 0.00000 0.00000 -0.99150 0.00000 0.00000 -0.99150 0.00000 0.00000 0.00000 1.98301 0.00000 0.00000 1.98301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65506 *10**21 V / m**2 V20 TOT/SRF= 2.29935 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32753 0.00000 0.00000 -1.32753 0.00000 0.00000 0.00000 -1.32753 0.00000 0.00000 -1.32753 0.00000 0.00000 0.00000 2.65506 0.00000 0.00000 2.65506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81908 *10**21 V / m**2 V20 TOT/SRF= -0.70935 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40954 0.00000 0.00000 0.40954 0.00000 0.00000 0.00000 0.40954 0.00000 0.00000 0.40954 0.00000 0.00000 0.00000 -0.81908 0.00000 0.00000 -0.81908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.142 0.000 0.000 -351.142 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332877E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332877E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932595E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932595E-02 :DEN : DENSITY INTEGRALS = -6541.699337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74691 -0.08466 -0.66226 v5,v5c,v5x -0.74691 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255960 -3.4255960 -3.4191705 -3.4191055 -3.4191055 :EIG00006: -3.4177336 -2.4780292 -2.0547580 -2.0547580 -2.0546380 :EIG00011: -2.0546380 -2.0545812 -2.0537158 -2.0532927 -2.0532553 :EIG00016: -2.0524495 -2.0521898 -1.0823264 -1.0823264 -1.0811289 :EIG00021: -0.3962309 -0.2535601 0.0990407 0.2380996 0.2507637 :EIG00026: 0.2507637 0.3003479 0.3411261 0.3411261 0.4095271 :EIG00031: 0.4163760 0.4624689 0.4815169 0.4815169 0.5099116 :EIG00036: 0.6165017 0.6656725 0.6656725 0.7163464 0.7706834 :EIG00041: 0.8426536 0.8546412 0.8592388 0.8878754 0.8878754 :EIG00046: 0.9088973 1.1133480 1.1964186 1.1964186 1.2130145 :EIG00051: 1.2539028 1.2539028 1.4578968 1.4732358 1.4738388 :EIG00056: 1.4738388 1.4876797 1.5586243 1.6443987 1.6870576 :EIG00061: 1.8240317 1.8338292 1.8985667 1.8985667 1.9211041 :EIG00066: 1.9211041 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250764 0.282345 2.00000000 :BAN00027: 27 0.262932 0.308980 2.00000000 :BAN00028: 28 0.294156 0.341126 2.00000000 :BAN00029: 29 0.313947 0.373877 2.00000000 :BAN00030: 30 0.348886 0.413992 2.00000000 :BAN00031: 31 0.353259 0.462592 2.00000000 :BAN00032: 32 0.395959 0.470851 2.00000000 :BAN00033: 33 0.402600 0.484831 1.96492681 :BAN00034: 34 0.427394 0.515429 1.74962700 :BAN00035: 35 0.441387 0.567608 0.27602237 :BAN00036: 36 0.465335 0.631971 0.00940550 :BAN00037: 37 0.528758 0.673234 0.00000000 :BAN00038: 38 0.533685 0.737192 0.00000000 :BAN00039: 39 0.675683 0.800587 0.00000000 :BAN00040: 40 0.728125 0.839307 0.00000000 :BAN00041: 41 0.789256 0.889547 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56671 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131604 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4676 6.2231 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.099778 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3952 :VZZ002: EFG INSIDE SPHERE 2 = 2.648748 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3345 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778810 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733239565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318559440 Ry :2S 001: 2S -59.244995553 Ry :2PP001: 2P* -50.946978645 Ry :2P 001: 2P -50.029575608 Ry :3S 001: 3S -5.914367794 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.247 0.000 0.000 265.247 :1S 002: 1S -860.156826573 Ry :2S 002: 2S -108.289530802 Ry :2PP002: 2P* -96.646038044 Ry :2P 002: 2P -93.958759939 Ry :3S 002: 3S -13.047629038 Ry :3PP002: 3P* -9.136638725 Ry :3P 002: 3P -8.767626770 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255675685 Ry :2S 003: 2S -29.454156633 Ry :2PP003: 2P* -23.783396455 Ry :2P 003: 2P -23.512327203 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010141 0.000000 14883.069888 14889.080029 :RTO002: 2 39.346152 0.000000 34991.528205 35030.874356 :RTO003: 3 61.080565 0.000000 6037.130056 6098.210621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005545 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003657 :DIS : CHARGE DISTANCE ( 0.0012485 for atom 1 spin 1) 0.0007943 :BIG check (qbig,qrms,qtot) 0.416D-03 0.622D-03 0.794D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01586 DISTAN 0.0001813 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003409 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 1.0314 Expected 0.0144 Next 0.0143 All 1.0357 :INFO : Bounds 0.547D-01 0.200D+00 0.698D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 3.641 RED 1.031 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.547D-01 0.143D-01 :DIRP : |BROYD|= 0.803D-04 |PRATT|= 0.176D-03 ANGLE= 35.6 DEGREES :DIRB : |BROYD|= 0.378D-03 |PRATT|= 0.868D-03 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902780 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.895 0.000 0.000 -85.895 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.895 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE559:559. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 1.98274 *10**21 V / m**2 V20 TOT/SRF= 1.71711 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99137 0.00000 0.00000 -0.99137 0.00000 0.00000 0.00000 -0.99137 0.00000 0.00000 -0.99137 0.00000 0.00000 0.00000 1.98274 0.00000 0.00000 1.98274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65467 *10**21 V / m**2 V20 TOT/SRF= 2.29902 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32734 0.00000 0.00000 -1.32734 0.00000 0.00000 0.00000 -1.32734 0.00000 0.00000 -1.32734 0.00000 0.00000 0.00000 2.65467 0.00000 0.00000 2.65467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81904 *10**21 V / m**2 V20 TOT/SRF= -0.70931 -0.04038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40952 0.00000 0.00000 0.40952 0.00000 0.00000 0.00000 0.40952 0.00000 0.00000 0.40952 0.00000 0.00000 0.00000 -0.81904 0.00000 0.00000 -0.81904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.009 0.000 0.000 -351.009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144882E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144882E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932357E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932357E-02 :DEN : DENSITY INTEGRALS = -6541.699223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08466 -0.08466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08466 -0.66226 v5,v5c,v5x -0.74692 -0.08466 -0.66226 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76660 v5,v5c,v5x -1.76210 -0.99551 -0.76660 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255883 -3.4255883 -3.4191662 -3.4190978 -3.4190978 :EIG00006: -3.4177293 -2.4780329 -2.0547621 -2.0547621 -2.0546421 :EIG00011: -2.0546421 -2.0545854 -2.0537200 -2.0532970 -2.0532596 :EIG00016: -2.0524537 -2.0521940 -1.0823304 -1.0823304 -1.0811322 :EIG00021: -0.3962308 -0.2535605 0.0990406 0.2381049 0.2507671 :EIG00026: 0.2507671 0.3003562 0.3411289 0.3411289 0.4095292 :EIG00031: 0.4163795 0.4624771 0.4815211 0.4815211 0.5099199 :EIG00036: 0.6164966 0.6656720 0.6656720 0.7163457 0.7706832 :EIG00041: 0.8426490 0.8546441 0.8592354 0.8878733 0.8878733 :EIG00046: 0.9088992 1.1133465 1.1964195 1.1964195 1.2130128 :EIG00051: 1.2539028 1.2539028 1.4578967 1.4732353 1.4738383 :EIG00056: 1.4738383 1.4876798 1.5586259 1.6443980 1.6870531 :EIG00061: 1.8240324 1.8338307 1.8985661 1.8985661 1.9211043 :EIG00066: 1.9211043 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250767 0.282346 2.00000000 :BAN00027: 27 0.262936 0.308988 2.00000000 :BAN00028: 28 0.294158 0.341129 2.00000000 :BAN00029: 29 0.313950 0.373884 2.00000000 :BAN00030: 30 0.348892 0.413996 2.00000000 :BAN00031: 31 0.353265 0.462601 2.00000000 :BAN00032: 32 0.395964 0.470852 2.00000000 :BAN00033: 33 0.402606 0.484835 1.96491991 :BAN00034: 34 0.427397 0.515430 1.74963607 :BAN00035: 35 0.441393 0.567610 0.27602760 :BAN00036: 36 0.465336 0.631967 0.00941642 :BAN00037: 37 0.528763 0.673234 0.00000000 :BAN00038: 38 0.533690 0.737193 0.00000000 :BAN00039: 39 0.675683 0.800587 0.00000000 :BAN00040: 40 0.728122 0.839306 0.00000000 :BAN00041: 41 0.789254 0.889545 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97370 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2981 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3790 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1446 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.098849 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.648350 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3346 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778840 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733181372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318559384 Ry :2S 001: 2S -59.244993437 Ry :2PP001: 2P* -50.946976852 Ry :2P 001: 2P -50.029573786 Ry :3S 001: 3S -5.914361329 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.191 0.000 0.000 265.191 :1S 002: 1S -860.156832604 Ry :2S 002: 2S -108.289536138 Ry :2PP002: 2P* -96.646043488 Ry :2P 002: 2P -93.958765367 Ry :3S 002: 3S -13.047633368 Ry :3PP002: 3P* -9.136643041 Ry :3P 002: 3P -8.767631066 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255679373 Ry :2S 003: 2S -29.454160035 Ry :2PP003: 2P* -23.783399881 Ry :2P 003: 2P -23.512330628 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010098 0.000000 14883.070603 14889.080701 :RTO002: 2 39.346247 0.000000 34991.528406 35030.874653 :RTO003: 3 61.080600 0.000000 6037.130096 6098.210695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0760726 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6896998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902780 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005324 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003529 :DIS : CHARGE DISTANCE ( 0.0011992 for atom 1 spin 1) 0.0007632 :BIG check (qbig,qrms,qtot) 0.400D-03 0.597D-03 0.763D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01586 DISTAN 0.0001754 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003277 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.9641 Expected 0.0143 Next 0.0136 All 0.9614 :INFO : Bounds 0.568D-01 0.200D+00 0.736D+01 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 3.689 RED 0.964 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.568D-01 0.136D-01 :DIRP : |BROYD|= 0.791D-04 |PRATT|= 0.179D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.869D-03 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0817521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902743 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.818 0.000 0.000 -85.818 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.818 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.818000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE560:560. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45093E+00 :EFG001: EFG = 1.98392 *10**21 V / m**2 V20 TOT/SRF= 1.71813 -0.02511 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99196 0.00000 0.00000 -0.99196 0.00000 0.00000 0.00000 -0.99196 0.00000 0.00000 -0.99196 0.00000 0.00000 0.00000 1.98392 0.00000 0.00000 1.98392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65358 *10**21 V / m**2 V20 TOT/SRF= 2.29807 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32679 0.00000 0.00000 -1.32679 0.00000 0.00000 0.00000 -1.32679 0.00000 0.00000 -1.32679 0.00000 0.00000 0.00000 2.65358 0.00000 0.00000 2.65358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81934 *10**21 V / m**2 V20 TOT/SRF= -0.70957 -0.04039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40967 0.00000 0.00000 0.40967 0.00000 0.00000 0.00000 0.40967 0.00000 0.00000 0.40967 0.00000 0.00000 0.00000 -0.81934 0.00000 0.00000 -0.81934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.966 0.000 0.000 -350.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145301E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4333061E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932551E-02 :DEN : DENSITY INTEGRALS = -6541.699298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08467 -0.08467 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74692 -0.08467 -0.66225 v5,v5c,v5x -0.74692 -0.08467 -0.66225 :VZERY:v0,v0c,v0x -1.76210 -0.99551 -0.76659 v5,v5c,v5x -1.76210 -0.99551 -0.76659 :VZERX:v0,v0c,v0x -0.73571 0.00000 -0.73571 v5,v5c,v5x -0.73571 0.00000 -0.73571 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255824 -3.4255824 -3.4191624 -3.4190919 -3.4190919 :EIG00006: -3.4177256 -2.4780353 -2.0547637 -2.0547637 -2.0546436 :EIG00011: -2.0546436 -2.0545869 -2.0537214 -2.0532989 -2.0532615 :EIG00016: -2.0524556 -2.0521959 -1.0823332 -1.0823332 -1.0811339 :EIG00021: -0.3962303 -0.2535604 0.0990414 0.2381092 0.2507700 :EIG00026: 0.2507700 0.3003627 0.3411312 0.3411312 0.4095313 :EIG00031: 0.4163825 0.4624834 0.4815246 0.4815246 0.5099262 :EIG00036: 0.6164931 0.6656721 0.6656721 0.7163457 0.7706838 :EIG00041: 0.8426456 0.8546465 0.8592336 0.8878721 0.8878721 :EIG00046: 0.9089010 1.1133455 1.1964207 1.1964207 1.2130126 :EIG00051: 1.2539033 1.2539033 1.4578973 1.4732352 1.4738385 :EIG00056: 1.4738385 1.4876803 1.5586275 1.6443977 1.6870505 :EIG00061: 1.8240330 1.8338323 1.8985662 1.8985662 1.9211048 :EIG00066: 1.9211048 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250770 0.282346 2.00000000 :BAN00027: 27 0.262940 0.308994 2.00000000 :BAN00028: 28 0.294160 0.341131 2.00000000 :BAN00029: 29 0.313953 0.373890 2.00000000 :BAN00030: 30 0.348897 0.413999 2.00000000 :BAN00031: 31 0.353270 0.462607 2.00000000 :BAN00032: 32 0.395968 0.470852 2.00000000 :BAN00033: 33 0.402611 0.484839 1.96491317 :BAN00034: 34 0.427401 0.515431 1.74963639 :BAN00035: 35 0.441398 0.567612 0.27602827 :BAN00036: 36 0.465338 0.631964 0.00942218 :BAN00037: 37 0.528768 0.673234 0.00000000 :BAN00038: 38 0.533695 0.737195 0.00000000 :BAN00039: 39 0.675683 0.800588 0.00000000 :BAN00040: 40 0.728119 0.839305 0.00000000 :BAN00041: 41 0.789252 0.889543 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97371 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4676 6.2230 0.0310 2.1342 4.3334 0.0000 1.2466 1.2980 1.1684 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3789 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3982 0.2521 6.1445 0.3930 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.098289 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2783 1.4998 0.2530 0.0646 0.3718 0.0102 0.3953 :VZZ002: EFG INSIDE SPHERE 2 = 2.648141 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2854 0.3346 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778894 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.733091964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318558411 Ry :2S 001: 2S -59.244991176 Ry :2PP001: 2P* -50.946974788 Ry :2P 001: 2P -50.029571702 Ry :3S 001: 3S -5.914356194 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.165 0.000 0.000 265.165 :1S 002: 1S -860.156833958 Ry :2S 002: 2S -108.289537482 Ry :2PP002: 2P* -96.646044815 Ry :2P 002: 2P -93.958766695 Ry :3S 002: 3S -13.047635103 Ry :3PP002: 3P* -9.136644772 Ry :3P 002: 3P -8.767632802 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255679309 Ry :2S 003: 2S -29.454161158 Ry :2PP003: 2P* -23.783400872 Ry :2P 003: 2P -23.512331627 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010066 0.000000 14883.071070 14889.081136 :RTO002: 2 39.346302 0.000000 34991.528482 35030.874784 :RTO003: 3 61.080620 0.000000 6037.130106 6098.210726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0761180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6897132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2793286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0817521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902743 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003427 :DIS : CHARGE DISTANCE ( 0.0011644 for atom 1 spin 1) 0.0007409 :BIG check (qbig,qrms,qtot) 0.388D-03 0.580D-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 10.01589 DISTAN 0.0001702 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003178 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.9700 Expected 0.0136 Next 0.0710 All 0.9698 :INFO : Bounds 0.586D-01 0.200D+00 0.141D+01 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.181 RED 0.970 PRED 0.014 NEXT 0.071 :INFO : DMIXM and Projections 0.586D-01 0.710D-01 :DIRP : |BROYD|= 0.247D-02 |PRATT|= 0.203D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.925D-02 |PRATT|= 0.874D-03 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901551 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.801 0.000 0.000 -85.801 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.801 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE561:561. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 2.00578 *10**21 V / m**2 V20 TOT/SRF= 1.73706 -0.02464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00289 0.00000 0.00000 -1.00289 0.00000 0.00000 0.00000 -1.00289 0.00000 0.00000 -1.00289 0.00000 0.00000 0.00000 2.00578 0.00000 0.00000 2.00578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63019 *10**21 V / m**2 V20 TOT/SRF= 2.27781 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31509 0.00000 0.00000 -1.31509 0.00000 0.00000 0.00000 -1.31509 0.00000 0.00000 -1.31509 0.00000 0.00000 0.00000 2.63019 0.00000 0.00000 2.63019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82520 *10**21 V / m**2 V20 TOT/SRF= -0.71464 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41260 0.00000 0.00000 0.41260 0.00000 0.00000 0.00000 0.41260 0.00000 0.00000 0.41260 0.00000 0.00000 0.00000 -0.82520 0.00000 0.00000 -0.82520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.164 0.000 0.000 -348.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934688E-02 :DEN : DENSITY INTEGRALS = -6541.699761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74709 -0.08487 -0.66222 v5,v5c,v5x -0.74709 -0.08487 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99556 -0.76655 v5,v5c,v5x -1.76211 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253878 -3.4253878 -3.4190426 -3.4188973 -3.4188973 :EIG00006: -3.4176058 -2.4781285 -2.0548312 -2.0548312 -2.0547111 :EIG00011: -2.0547111 -2.0546533 -2.0537877 -2.0533752 -2.0533378 :EIG00016: -2.0525308 -2.0522711 -1.0824388 -1.0824388 -1.0812081 :EIG00021: -0.3962159 -0.2535587 0.0990539 0.2382496 0.2508632 :EIG00026: 0.2508632 0.3005756 0.3412076 0.3412076 0.4095955 :EIG00031: 0.4164796 0.4626906 0.4816386 0.4816386 0.5101347 :EIG00036: 0.6163690 0.6656678 0.6656678 0.7163395 0.7706930 :EIG00041: 0.8425242 0.8547256 0.8591585 0.8878235 0.8878235 :EIG00046: 0.9089579 1.1133107 1.1964541 1.1964541 1.2129879 :EIG00051: 1.2539124 1.2539124 1.4579106 1.4732303 1.4738368 :EIG00056: 1.4738368 1.4876918 1.5586769 1.6443849 1.6869495 :EIG00061: 1.8240541 1.8338791 1.8985609 1.8985609 1.9211164 :EIG00066: 1.9211164 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250863 0.282367 2.00000000 :BAN00027: 27 0.263060 0.309200 2.00000000 :BAN00028: 28 0.294217 0.341208 2.00000000 :BAN00029: 29 0.314048 0.374078 2.00000000 :BAN00030: 30 0.349063 0.414096 2.00000000 :BAN00031: 31 0.353423 0.462814 2.00000000 :BAN00032: 32 0.396090 0.470871 2.00000000 :BAN00033: 33 0.402766 0.484956 1.96467883 :BAN00034: 34 0.427506 0.515465 1.74965062 :BAN00035: 35 0.441549 0.567679 0.27603810 :BAN00036: 36 0.465375 0.631858 0.00963244 :BAN00037: 37 0.528906 0.673232 0.00000000 :BAN00038: 38 0.533836 0.737229 0.00000000 :BAN00039: 39 0.675688 0.800596 0.00000000 :BAN00040: 40 0.728033 0.839278 0.00000000 :BAN00041: 41 0.789196 0.889489 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2216 0.0310 2.1342 4.3333 0.0000 1.2465 1.2974 1.1681 2.5096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2175 0.3981 0.2522 6.1432 0.3932 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.078488 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.5002 0.2531 0.0646 0.3720 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.639604 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2646 0.2858 0.3347 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.780313 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730645939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 78.0090588907 = 26.2776202394 sum_i Sigma_oo(i)*n(i)/2= 82.570434322 *n/2= 82.5578216214 :EORB -0.668655846988 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318545340 Ry :2S 001: 2S -59.244929911 Ry :2PP001: 2P* -50.946920968 Ry :2P 001: 2P -50.029517185 Ry :3S 001: 3S -5.914189285 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.664 0.000 0.000 263.664 :1S 002: 1S -860.156910280 Ry :2S 002: 2S -108.289608118 Ry :2PP002: 2P* -96.646115909 Ry :2P 002: 2P -93.958837694 Ry :3S 002: 3S -13.047707790 Ry :3PP002: 3P* -9.136717285 Ry :3P 002: 3P -8.767705307 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255733065 Ry :2S 003: 2S -29.454230870 Ry :2PP003: 2P* -23.783468726 Ry :2P 003: 2P -23.512399599 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008955 0.000000 14883.087108 14889.096063 :RTO002: 2 39.348315 0.000000 34991.531771 35030.880087 :RTO003: 3 61.081446 0.000000 6037.130740 6098.212186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901551 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0000464 for atom 1 spin 1) 0.0000350 :BIG check (qbig,qrms,qtot) 0.155D-04 0.256D-04 0.350D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01637 DISTAN 0.0000284 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000176 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.1242 Expected 0.0710 Next 0.9884 All 0.0645 :INFO : Bounds 0.117D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.784 RED 0.124 PRED 0.071 NEXT 0.988 :INFO : DMIXM and Projections 0.101D+00 0.988D+00 :DIRP : |BROYD|= 0.519D-04 |PRATT|= 0.529D-04 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.969D-04 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291537 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.990588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.500 0.000 0.000 -84.500 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.500 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.500000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE562:562. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 2.00653 *10**21 V / m**2 V20 TOT/SRF= 1.73771 -0.02463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00326 0.00000 0.00000 -1.00326 0.00000 0.00000 0.00000 -1.00326 0.00000 0.00000 -1.00326 0.00000 0.00000 0.00000 2.00653 0.00000 0.00000 2.00653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63076 *10**21 V / m**2 V20 TOT/SRF= 2.27831 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31538 0.00000 0.00000 -1.31538 0.00000 0.00000 0.00000 -1.31538 0.00000 0.00000 -1.31538 0.00000 0.00000 0.00000 2.63076 0.00000 0.00000 2.63076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82514 *10**21 V / m**2 V20 TOT/SRF= -0.71459 -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 0.41257 0.00000 0.00000 0.41257 0.00000 0.00000 0.00000 0.41257 0.00000 0.00000 0.41257 0.00000 0.00000 0.00000 -0.82514 0.00000 0.00000 -0.82514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.983 0.000 0.000 -347.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155564E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934634E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934634E-02 :DEN : DENSITY INTEGRALS = -6541.699765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74710 -0.08488 -0.66222 v5,v5c,v5x -0.74710 -0.08488 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99556 -0.76654 v5,v5c,v5x -1.76211 -0.99556 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253856 -3.4253856 -3.4190430 -3.4188952 -3.4188952 :EIG00006: -3.4176062 -2.4781329 -2.0548307 -2.0548307 -2.0547106 :EIG00011: -2.0547106 -2.0546529 -2.0537873 -2.0533745 -2.0533371 :EIG00016: -2.0525300 -2.0522703 -1.0824432 -1.0824432 -1.0812116 :EIG00021: -0.3962148 -0.2535575 0.0990539 0.2382516 0.2508641 :EIG00026: 0.2508641 0.3005784 0.3412088 0.3412088 0.4095952 :EIG00031: 0.4164797 0.4626932 0.4816394 0.4816394 0.5101373 :EIG00036: 0.6163663 0.6656674 0.6656674 0.7163396 0.7706934 :EIG00041: 0.8425206 0.8547268 0.8591559 0.8878212 0.8878212 :EIG00046: 0.9089586 1.1133092 1.1964548 1.1964548 1.2129873 :EIG00051: 1.2539127 1.2539127 1.4579105 1.4732307 1.4738365 :EIG00056: 1.4738365 1.4876921 1.5586777 1.6443847 1.6869464 :EIG00061: 1.8240542 1.8338794 1.8985604 1.8985604 1.9211161 :EIG00066: 1.9211161 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250864 0.282368 2.00000000 :BAN00027: 27 0.263062 0.309203 2.00000000 :BAN00028: 28 0.294218 0.341209 2.00000000 :BAN00029: 29 0.314049 0.374080 2.00000000 :BAN00030: 30 0.349064 0.414096 2.00000000 :BAN00031: 31 0.353424 0.462817 2.00000000 :BAN00032: 32 0.396091 0.470871 2.00000000 :BAN00033: 33 0.402767 0.484957 1.96467613 :BAN00034: 34 0.427507 0.515464 1.74965292 :BAN00035: 35 0.441550 0.567679 0.27603833 :BAN00036: 36 0.465375 0.631855 0.00963261 :BAN00037: 37 0.528907 0.673232 0.00000000 :BAN00038: 38 0.533838 0.737230 0.00000000 :BAN00039: 39 0.675688 0.800595 0.00000000 :BAN00040: 40 0.728030 0.839277 0.00000000 :BAN00041: 41 0.789195 0.889487 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3332 0.0000 1.2484 1.3003 1.1680 2.5053 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1438 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.156699 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.688380 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279605 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780370 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730080315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318540357 Ry :2S 001: 2S -59.244926767 Ry :2PP001: 2P* -50.946917571 Ry :2P 001: 2P -50.029513813 Ry :3S 001: 3S -5.914188014 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.538 0.000 0.000 263.538 :1S 002: 1S -860.156911354 Ry :2S 002: 2S -108.289608948 Ry :2PP002: 2P* -96.646116815 Ry :2P 002: 2P -93.958838594 Ry :3S 002: 3S -13.047707245 Ry :3PP002: 3P* -9.136716733 Ry :3P 002: 3P -8.767704731 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255744035 Ry :2S 003: 2S -29.454238646 Ry :2PP003: 2P* -23.783476859 Ry :2P 003: 2P -23.512407710 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009940 0.000000 14883.085475 14889.095415 :RTO002: 2 39.349663 0.000000 34991.531446 35030.881109 :RTO003: 3 61.081362 0.000000 6037.130684 6098.212047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291537 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006900 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000609 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001477 :DIS : CHARGE DISTANCE ( 0.0006900 for atom 1 spin 1) 0.0003299 :BIG check (qbig,qrms,qtot) 0.230D-03 0.313D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01637 DISTAN 0.0001325 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003056 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 12.7273 Expected 0.9884 Next 0.0671 All 14.7484 :INFO : Bounds 0.506D-01 0.200D+00 0.149D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 12.727 PRED 0.988 NEXT 0.067 :INFO : DMIXM and Projections 0.506D-01 0.671D-01 :DIRP : |BROYD|= 0.267D-04 |PRATT|= 0.125D-03 ANGLE= 84.0 DEGREES :DIRB : |BROYD|= 0.514D-04 |PRATT|= 0.716D-03 ANGLE= 94.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901571 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.445 0.000 0.000 -84.445 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.445 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.445000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE563:563. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 2.00613 *10**21 V / m**2 V20 TOT/SRF= 1.73736 -0.02463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00307 0.00000 0.00000 -1.00307 0.00000 0.00000 0.00000 -1.00307 0.00000 0.00000 -1.00307 0.00000 0.00000 0.00000 2.00613 0.00000 0.00000 2.00613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63055 *10**21 V / m**2 V20 TOT/SRF= 2.27813 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31528 0.00000 0.00000 -1.31528 0.00000 0.00000 0.00000 -1.31528 0.00000 0.00000 -1.31528 0.00000 0.00000 0.00000 2.63055 0.00000 0.00000 2.63055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82515 *10**21 V / m**2 V20 TOT/SRF= -0.71461 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41258 0.00000 0.00000 0.41258 0.00000 0.00000 0.00000 0.41258 0.00000 0.00000 0.41258 0.00000 0.00000 0.00000 -0.82515 0.00000 0.00000 -0.82515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.085 0.000 0.000 -348.085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335037E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335037E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934669E-02 :DEN : DENSITY INTEGRALS = -6541.699758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74709 -0.08487 -0.66222 v5,v5c,v5x -0.74709 -0.08487 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99556 -0.76655 v5,v5c,v5x -1.76211 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253877 -3.4253877 -3.4190435 -3.4188972 -3.4188972 :EIG00006: -3.4176066 -2.4781302 -2.0548306 -2.0548306 -2.0547106 :EIG00011: -2.0547106 -2.0546528 -2.0537872 -2.0533745 -2.0533371 :EIG00016: -2.0525301 -2.0522703 -1.0824404 -1.0824404 -1.0812094 :EIG00021: -0.3962154 -0.2535581 0.0990538 0.2382499 0.2508632 :EIG00026: 0.2508632 0.3005760 0.3412078 0.3412078 0.4095950 :EIG00031: 0.4164791 0.4626909 0.4816384 0.4816384 0.5101350 :EIG00036: 0.6163683 0.6656676 0.6656676 0.7163396 0.7706932 :EIG00041: 0.8425230 0.8547258 0.8591576 0.8878226 0.8878226 :EIG00046: 0.9089580 1.1133102 1.1964543 1.1964543 1.2129877 :EIG00051: 1.2539125 1.2539125 1.4579105 1.4732306 1.4738367 :EIG00056: 1.4738367 1.4876919 1.5586771 1.6443849 1.6869485 :EIG00061: 1.8240540 1.8338790 1.8985607 1.8985607 1.9211162 :EIG00066: 1.9211162 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250863 0.282368 2.00000000 :BAN00027: 27 0.263060 0.309201 2.00000000 :BAN00028: 28 0.294217 0.341208 2.00000000 :BAN00029: 29 0.314048 0.374078 2.00000000 :BAN00030: 30 0.349063 0.414096 2.00000000 :BAN00031: 31 0.353422 0.462815 2.00000000 :BAN00032: 32 0.396090 0.470871 2.00000000 :BAN00033: 33 0.402765 0.484956 1.96467864 :BAN00034: 34 0.427506 0.515464 1.74965175 :BAN00035: 35 0.441549 0.567678 0.27603813 :BAN00036: 36 0.465375 0.631857 0.00963148 :BAN00037: 37 0.528906 0.673232 0.00000000 :BAN00038: 38 0.533836 0.737230 0.00000000 :BAN00039: 39 0.675688 0.800596 0.00000000 :BAN00040: 40 0.728032 0.839278 0.00000000 :BAN00041: 41 0.789196 0.889488 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1343 4.3332 0.0000 1.2484 1.3003 1.1680 2.5053 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1438 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.157161 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.688499 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279598 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780375 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730105167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318542950 Ry :2S 001: 2S -59.244928656 Ry :2PP001: 2P* -50.946919553 Ry :2P 001: 2P -50.029515785 Ry :3S 001: 3S -5.914189482 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.606 0.000 0.000 263.606 :1S 002: 1S -860.156910533 Ry :2S 002: 2S -108.289608262 Ry :2PP002: 2P* -96.646116092 Ry :2P 002: 2P -93.958837874 Ry :3S 002: 3S -13.047707200 Ry :3PP002: 3P* -9.136716692 Ry :3P 002: 3P -8.767704701 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255738305 Ry :2S 003: 2S -29.454234402 Ry :2PP003: 2P* -23.783472449 Ry :2P 003: 2P -23.512403311 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009951 0.000000 14883.086214 14889.096165 :RTO002: 2 39.349661 0.000000 34991.531593 35030.881254 :RTO003: 3 61.081335 0.000000 6037.130709 6098.212044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768232 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902104 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2795982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901571 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000605 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001530 :DIS : CHARGE DISTANCE ( 0.0006949 for atom 1 spin 1) 0.0003328 :BIG check (qbig,qrms,qtot) 0.232D-03 0.316D-03 0.333D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01637 DISTAN 0.0001324 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0003070 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 1.0018 Expected 0.0671 Next 0.0356 All 1.0043 :INFO : Bounds 0.504D-01 0.200D+00 0.281D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.853 RED 1.002 PRED 0.067 NEXT 0.036 :INFO : DMIXM and Projections 0.504D-01 0.356D-01 :DIRP : |BROYD|= 0.304D-03 |PRATT|= 0.125D-03 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.778D-03 |PRATT|= 0.717D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901761 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.479 0.000 0.000 -84.479 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.479 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.479000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE564:564. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 2.00927 *10**21 V / m**2 V20 TOT/SRF= 1.74008 -0.02459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00463 0.00000 0.00000 -1.00463 0.00000 0.00000 0.00000 -1.00463 0.00000 0.00000 -1.00463 0.00000 0.00000 0.00000 2.00927 0.00000 0.00000 2.00927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63445 *10**21 V / m**2 V20 TOT/SRF= 2.28150 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31723 0.00000 0.00000 -1.31723 0.00000 0.00000 0.00000 -1.31723 0.00000 0.00000 -1.31723 0.00000 0.00000 0.00000 2.63445 0.00000 0.00000 2.63445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82460 *10**21 V / m**2 V20 TOT/SRF= -0.71413 -0.04066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41230 0.00000 0.00000 0.41230 0.00000 0.00000 0.00000 0.41230 0.00000 0.00000 0.41230 0.00000 0.00000 0.00000 -0.82460 0.00000 0.00000 -0.82460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.205 0.000 0.000 -347.205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335373E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934131E-02 :DEN : DENSITY INTEGRALS = -6541.699745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74711 -0.08489 -0.66222 v5,v5c,v5x -0.74711 -0.08489 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99557 -0.76654 v5,v5c,v5x -1.76211 -0.99557 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253803 -3.4253803 -3.4190493 -3.4188899 -3.4188899 :EIG00006: -3.4176125 -2.4781511 -2.0548268 -2.0548268 -2.0547067 :EIG00011: -2.0547067 -2.0546494 -2.0537838 -2.0533693 -2.0533320 :EIG00016: -2.0525246 -2.0522649 -1.0824615 -1.0824615 -1.0812263 :EIG00021: -0.3962103 -0.2535523 0.0990536 0.2382580 0.2508657 :EIG00026: 0.2508657 0.3005863 0.3412122 0.3412122 0.4095910 :EIG00031: 0.4164766 0.4627008 0.4816397 0.4816397 0.5101445 :EIG00036: 0.6163553 0.6656653 0.6656653 0.7163397 0.7706953 :EIG00041: 0.8425059 0.8547307 0.8591453 0.8878120 0.8878120 :EIG00046: 0.9089596 1.1133025 1.1964573 1.1964573 1.2129846 :EIG00051: 1.2539132 1.2539132 1.4579097 1.4732323 1.4738344 :EIG00056: 1.4738344 1.4876933 1.5586796 1.6443836 1.6869334 :EIG00061: 1.8240543 1.8338800 1.8985584 1.8985584 1.9211139 :EIG00066: 1.9211139 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250866 0.282370 2.00000000 :BAN00027: 27 0.263067 0.309210 2.00000000 :BAN00028: 28 0.294221 0.341212 2.00000000 :BAN00029: 29 0.314054 0.374085 2.00000000 :BAN00030: 30 0.349069 0.414093 2.00000000 :BAN00031: 31 0.353426 0.462825 2.00000000 :BAN00032: 32 0.396093 0.470869 2.00000000 :BAN00033: 33 0.402769 0.484957 1.96467116 :BAN00034: 34 0.427505 0.515462 1.74967246 :BAN00035: 35 0.441550 0.567679 0.27604411 :BAN00036: 36 0.465377 0.631845 0.00962860 :BAN00037: 37 0.528909 0.673230 0.00000000 :BAN00038: 38 0.533840 0.737232 0.00000000 :BAN00039: 39 0.675688 0.800592 0.00000000 :BAN00040: 40 0.728020 0.839272 0.00000000 :BAN00041: 41 0.789189 0.889478 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2485 1.3003 1.1680 2.5054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1437 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.153192 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691236 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.687863 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279634 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3345 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780215 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730039462 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318518123 Ry :2S 001: 2S -59.244914563 Ry :2PP001: 2P* -50.946903983 Ry :2P 001: 2P -50.029500355 Ry :3S 001: 3S -5.914186758 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.981 0.000 0.000 262.981 :1S 002: 1S -860.156914128 Ry :2S 002: 2S -108.289610872 Ry :2PP002: 2P* -96.646119062 Ry :2P 002: 2P -93.958840816 Ry :3S 002: 3S -13.047702913 Ry :3PP002: 3P* -9.136712376 Ry :3P 002: 3P -8.767700263 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793888 Ry :2S 003: 2S -29.454272998 Ry :2PP003: 2P* -23.783512946 Ry :2P 003: 2P -23.512443689 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009916 0.000000 14883.076870 14889.086786 :RTO002: 2 39.349538 0.000000 34991.529709 35030.879248 :RTO003: 3 61.081560 0.000000 6037.130377 6098.211937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796343 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901761 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007014 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001234 :DIS : CHARGE DISTANCE ( 0.0007014 for atom 1 spin 1) 0.0003186 :BIG check (qbig,qrms,qtot) 0.234D-03 0.316D-03 0.319D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01633 DISTAN 0.0001289 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002923 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 0.9631 Expected 0.0356 Next 0.0307 All 0.9530 :INFO : Bounds 0.529D-01 0.200D+00 0.326D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.886 RED 0.963 PRED 0.036 NEXT 0.031 :INFO : DMIXM and Projections 0.529D-01 0.307D-01 :DIRP : |BROYD|= 0.346D-04 |PRATT|= 0.129D-03 ANGLE= 112.8 DEGREES :DIRB : |BROYD|= 0.836D-04 |PRATT|= 0.717D-03 ANGLE= 108.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901760 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991251 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.224 0.000 0.000 -84.224 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.224 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.224000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE565:565. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 2.01005 *10**21 V / m**2 V20 TOT/SRF= 1.74075 -0.02459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00502 0.00000 0.00000 -1.00502 0.00000 0.00000 0.00000 -1.00502 0.00000 0.00000 -1.00502 0.00000 0.00000 0.00000 2.01005 0.00000 0.00000 2.01005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63448 *10**21 V / m**2 V20 TOT/SRF= 2.28153 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31724 0.00000 0.00000 -1.31724 0.00000 0.00000 0.00000 -1.31724 0.00000 0.00000 -1.31724 0.00000 0.00000 0.00000 2.63448 0.00000 0.00000 2.63448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82467 *10**21 V / m**2 V20 TOT/SRF= -0.71419 -0.04066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41234 0.00000 0.00000 0.41234 0.00000 0.00000 0.00000 0.41234 0.00000 0.00000 0.41234 0.00000 0.00000 0.00000 -0.82467 0.00000 0.00000 -0.82467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.196 0.000 0.000 -347.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154904E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154904E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934122E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934122E-02 :DEN : DENSITY INTEGRALS = -6541.699684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74711 -0.08489 -0.66222 v5,v5c,v5x -0.74711 -0.08489 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99557 -0.76654 v5,v5c,v5x -1.76211 -0.99557 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253804 -3.4253804 -3.4190514 -3.4188900 -3.4188900 :EIG00006: -3.4176146 -2.4781501 -2.0548273 -2.0548273 -2.0547072 :EIG00011: -2.0547072 -2.0546499 -2.0537843 -2.0533699 -2.0533325 :EIG00016: -2.0525251 -2.0522653 -1.0824608 -1.0824608 -1.0812252 :EIG00021: -0.3962105 -0.2535526 0.0990536 0.2382585 0.2508650 :EIG00026: 0.2508650 0.3005868 0.3412118 0.3412118 0.4095897 :EIG00031: 0.4164750 0.4627011 0.4816391 0.4816391 0.5101448 :EIG00036: 0.6163550 0.6656646 0.6656646 0.7163397 0.7706952 :EIG00041: 0.8425062 0.8547309 0.8591458 0.8878125 0.8878125 :EIG00046: 0.9089590 1.1133021 1.1964575 1.1964575 1.2129844 :EIG00051: 1.2539132 1.2539132 1.4579096 1.4732321 1.4738342 :EIG00056: 1.4738342 1.4876935 1.5586796 1.6443832 1.6869332 :EIG00061: 1.8240543 1.8338806 1.8985586 1.8985586 1.9211140 :EIG00066: 1.9211140 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250865 0.282369 2.00000000 :BAN00027: 27 0.263068 0.309211 2.00000000 :BAN00028: 28 0.294220 0.341212 2.00000000 :BAN00029: 29 0.314054 0.374085 2.00000000 :BAN00030: 30 0.349069 0.414092 2.00000000 :BAN00031: 31 0.353426 0.462825 2.00000000 :BAN00032: 32 0.396092 0.470869 2.00000000 :BAN00033: 33 0.402769 0.484957 1.96466833 :BAN00034: 34 0.427504 0.515461 1.74966822 :BAN00035: 35 0.441549 0.567678 0.27603802 :BAN00036: 36 0.465377 0.631844 0.00962543 :BAN00037: 37 0.528909 0.673229 0.00000000 :BAN00038: 38 0.533840 0.737232 0.00000000 :BAN00039: 39 0.675688 0.800592 0.00000000 :BAN00040: 40 0.728020 0.839272 0.00000000 :BAN00041: 41 0.789189 0.889478 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2485 1.3003 1.1680 2.5054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1437 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.152549 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.687847 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279632 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780216 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730061235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318519538 Ry :2S 001: 2S -59.244915948 Ry :2PP001: 2P* -50.946905378 Ry :2P 001: 2P -50.029501748 Ry :3S 001: 3S -5.914187569 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.963 0.000 0.000 262.963 :1S 002: 1S -860.156914614 Ry :2S 002: 2S -108.289611415 Ry :2PP002: 2P* -96.646119600 Ry :2P 002: 2P -93.958841356 Ry :3S 002: 3S -13.047703433 Ry :3PP002: 3P* -9.136712893 Ry :3P 002: 3P -8.767700779 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255793170 Ry :2S 003: 2S -29.454271895 Ry :2PP003: 2P* -23.783511882 Ry :2P 003: 2P -23.512442624 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009913 0.000000 14883.076222 14889.086134 :RTO002: 2 39.349545 0.000000 34991.529556 35030.879101 :RTO003: 3 61.081550 0.000000 6037.130342 6098.211892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901760 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000336 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001262 :DIS : CHARGE DISTANCE ( 0.0007068 for atom 1 spin 1) 0.0003214 :BIG check (qbig,qrms,qtot) 0.236D-03 0.319D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01633 DISTAN 0.0001297 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002931 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 1.0042 Expected 0.0307 Next 0.0201 All 1.0028 :INFO : Bounds 0.527D-01 0.200D+00 0.498D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 1.004 PRED 0.031 NEXT 0.020 :INFO : DMIXM and Projections 0.527D-01 0.201D-01 :DIRP : |BROYD|= 0.812D-04 |PRATT|= 0.130D-03 ANGLE= 121.6 DEGREES :DIRB : |BROYD|= 0.252D-03 |PRATT|= 0.717D-03 ANGLE= 121.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.233 0.000 0.000 -84.233 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.233 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.233000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE566:566. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 2.01161 *10**21 V / m**2 V20 TOT/SRF= 1.74210 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00580 0.00000 0.00000 -1.00580 0.00000 0.00000 0.00000 -1.00580 0.00000 0.00000 -1.00580 0.00000 0.00000 0.00000 2.01161 0.00000 0.00000 2.01161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63405 *10**21 V / m**2 V20 TOT/SRF= 2.28115 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31702 0.00000 0.00000 -1.31702 0.00000 0.00000 0.00000 -1.31702 0.00000 0.00000 -1.31702 0.00000 0.00000 0.00000 2.63405 0.00000 0.00000 2.63405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82493 *10**21 V / m**2 V20 TOT/SRF= -0.71441 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41246 0.00000 0.00000 0.41246 0.00000 0.00000 0.00000 0.41246 0.00000 0.00000 0.41246 0.00000 0.00000 0.00000 -0.82493 0.00000 0.00000 -0.82493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.292 0.000 0.000 -347.292 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934168E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934168E-02 :DEN : DENSITY INTEGRALS = -6541.699552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74710 -0.08489 -0.66222 v5,v5c,v5x -0.74710 -0.08489 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99557 -0.76654 v5,v5c,v5x -1.76211 -0.99557 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253813 -3.4253813 -3.4190557 -3.4188909 -3.4188909 :EIG00006: -3.4176188 -2.4781449 -2.0548291 -2.0548291 -2.0547090 :EIG00011: -2.0547090 -2.0546517 -2.0537861 -2.0533719 -2.0533346 :EIG00016: -2.0525270 -2.0522673 -1.0824561 -1.0824561 -1.0812200 :EIG00021: -0.3962116 -0.2535541 0.0990535 0.2382584 0.2508632 :EIG00026: 0.2508632 0.3005868 0.3412102 0.3412102 0.4095870 :EIG00031: 0.4164716 0.4627008 0.4816377 0.4816377 0.5101444 :EIG00036: 0.6163559 0.6656631 0.6656631 0.7163398 0.7706944 :EIG00041: 0.8425094 0.8547306 0.8591487 0.8878155 0.8878155 :EIG00046: 0.9089573 1.1133022 1.1964575 1.1964575 1.2129843 :EIG00051: 1.2539131 1.2539131 1.4579095 1.4732313 1.4738340 :EIG00056: 1.4738340 1.4876936 1.5586794 1.6443823 1.6869346 :EIG00061: 1.8240542 1.8338820 1.8985593 1.8985593 1.9211145 :EIG00066: 1.9211145 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250863 0.282369 2.00000000 :BAN00027: 27 0.263068 0.309210 2.00000000 :BAN00028: 28 0.294219 0.341210 2.00000000 :BAN00029: 29 0.314053 0.374084 2.00000000 :BAN00030: 30 0.349068 0.414089 2.00000000 :BAN00031: 31 0.353425 0.462825 2.00000000 :BAN00032: 32 0.396091 0.470869 2.00000000 :BAN00033: 33 0.402767 0.484955 1.96466844 :BAN00034: 34 0.427502 0.515459 1.74967336 :BAN00035: 35 0.441547 0.567677 0.27603585 :BAN00036: 36 0.465376 0.631845 0.00962235 :BAN00037: 37 0.528907 0.673228 0.00000000 :BAN00038: 38 0.533838 0.737232 0.00000000 :BAN00039: 39 0.675688 0.800593 0.00000000 :BAN00040: 40 0.728022 0.839272 0.00000000 :BAN00041: 41 0.789189 0.889481 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130495 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2485 1.3003 1.1680 2.5054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1438 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.151522 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.687883 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279623 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780235 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730119536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318525523 Ry :2S 001: 2S -59.244920601 Ry :2PP001: 2P* -50.946910219 Ry :2P 001: 2P -50.029506572 Ry :3S 001: 3S -5.914189708 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.999 0.000 0.000 262.999 :1S 002: 1S -860.156915353 Ry :2S 002: 2S -108.289612453 Ry :2PP002: 2P* -96.646120575 Ry :2P 002: 2P -93.958842340 Ry :3S 002: 3S -13.047705327 Ry :3PP002: 3P* -9.136714786 Ry :3P 002: 3P -8.767702685 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255784178 Ry :2S 003: 2S -29.454264030 Ry :2PP003: 2P* -23.783503883 Ry :2P 003: 2P -23.512434633 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009909 0.000000 14883.075635 14889.085544 :RTO002: 2 39.349579 0.000000 34991.529376 35030.878955 :RTO003: 3 61.081495 0.000000 6037.130288 6098.211783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902064 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001369 :DIS : CHARGE DISTANCE ( 0.0007177 for atom 1 spin 1) 0.0003296 :BIG check (qbig,qrms,qtot) 0.239D-03 0.324D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01635 DISTAN 0.0001320 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002970 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 1.0157 Expected 0.0201 Next 0.0162 All 1.0134 :INFO : Bounds 0.520D-01 0.200D+00 0.616D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.953 RED 1.016 PRED 0.020 NEXT 0.016 :INFO : DMIXM and Projections 0.520D-01 0.162D-01 :DIRP : |BROYD|= 0.211D-04 |PRATT|= 0.132D-03 ANGLE= 111.2 DEGREES :DIRB : |BROYD|= 0.452D-04 |PRATT|= 0.717D-03 ANGLE= 96.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901737 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.293 0.000 0.000 -84.293 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.293 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.293000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE567:567. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 2.01165 *10**21 V / m**2 V20 TOT/SRF= 1.74214 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00583 0.00000 0.00000 -1.00583 0.00000 0.00000 0.00000 -1.00583 0.00000 0.00000 -1.00583 0.00000 0.00000 0.00000 2.01165 0.00000 0.00000 2.01165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63410 *10**21 V / m**2 V20 TOT/SRF= 2.28120 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31705 0.00000 0.00000 -1.31705 0.00000 0.00000 0.00000 -1.31705 0.00000 0.00000 -1.31705 0.00000 0.00000 0.00000 2.63410 0.00000 0.00000 2.63410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82496 *10**21 V / m**2 V20 TOT/SRF= -0.71443 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41248 0.00000 0.00000 0.41248 0.00000 0.00000 0.00000 0.41248 0.00000 0.00000 0.41248 0.00000 0.00000 0.00000 -0.82496 0.00000 0.00000 -0.82496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.325 0.000 0.000 -347.325 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335617E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335617E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934150E-02 :DEN : DENSITY INTEGRALS = -6541.699600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99557 -0.99557 :VZERO:v0,v0c,v0x -0.74710 -0.08489 -0.66222 v5,v5c,v5x -0.74710 -0.08489 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99557 -0.76654 v5,v5c,v5x -1.76211 -0.99557 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253815 -3.4253815 -3.4190552 -3.4188911 -3.4188911 :EIG00006: -3.4176183 -2.4781437 -2.0548291 -2.0548291 -2.0547091 :EIG00011: -2.0547091 -2.0546518 -2.0537862 -2.0533719 -2.0533346 :EIG00016: -2.0525270 -2.0522673 -1.0824550 -1.0824550 -1.0812187 :EIG00021: -0.3962119 -0.2535545 0.0990535 0.2382580 0.2508630 :EIG00026: 0.2508630 0.3005862 0.3412099 0.3412099 0.4095872 :EIG00031: 0.4164716 0.4627003 0.4816376 0.4816376 0.5101440 :EIG00036: 0.6163566 0.6656634 0.6656634 0.7163398 0.7706943 :EIG00041: 0.8425105 0.8547304 0.8591496 0.8878162 0.8878162 :EIG00046: 0.9089571 1.1133025 1.1964573 1.1964573 1.2129844 :EIG00051: 1.2539131 1.2539131 1.4579094 1.4732312 1.4738342 :EIG00056: 1.4738342 1.4876936 1.5586792 1.6443822 1.6869352 :EIG00061: 1.8240542 1.8338821 1.8985594 1.8985594 1.9211146 :EIG00066: 1.9211146 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250863 0.282369 2.00000000 :BAN00027: 27 0.263067 0.309210 2.00000000 :BAN00028: 28 0.294219 0.341210 2.00000000 :BAN00029: 29 0.314052 0.374084 2.00000000 :BAN00030: 30 0.349067 0.414089 2.00000000 :BAN00031: 31 0.353425 0.462824 2.00000000 :BAN00032: 32 0.396091 0.470870 2.00000000 :BAN00033: 33 0.402766 0.484955 1.96466905 :BAN00034: 34 0.427503 0.515459 1.74967276 :BAN00035: 35 0.441547 0.567677 0.27603571 :BAN00036: 36 0.465376 0.631846 0.00962248 :BAN00037: 37 0.528907 0.673228 0.00000000 :BAN00038: 38 0.533838 0.737232 0.00000000 :BAN00039: 39 0.675688 0.800593 0.00000000 :BAN00040: 40 0.728022 0.839273 0.00000000 :BAN00041: 41 0.789190 0.889482 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2485 1.3003 1.1680 2.5054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1438 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.151749 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.687884 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279621 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780225 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730117022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318523642 Ry :2S 001: 2S -59.244919132 Ry :2PP001: 2P* -50.946908674 Ry :2P 001: 2P -50.029505036 Ry :3S 001: 3S -5.914189623 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.007 0.000 0.000 263.007 :1S 002: 1S -860.156915127 Ry :2S 002: 2S -108.289612349 Ry :2PP002: 2P* -96.646120453 Ry :2P 002: 2P -93.958842222 Ry :3S 002: 3S -13.047705361 Ry :3PP002: 3P* -9.136714820 Ry :3P 002: 3P -8.767702721 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255783260 Ry :2S 003: 2S -29.454262852 Ry :2PP003: 2P* -23.783502734 Ry :2P 003: 2P -23.512433483 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009915 0.000000 14883.075036 14889.084951 :RTO002: 2 39.349579 0.000000 34991.529238 35030.878817 :RTO003: 3 61.081487 0.000000 6037.130257 6098.211743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768485 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901737 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001393 :DIS : CHARGE DISTANCE ( 0.0007152 for atom 1 spin 1) 0.0003290 :BIG check (qbig,qrms,qtot) 0.238D-03 0.323D-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 10.01635 DISTAN 0.0001324 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002971 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 1.0016 Expected 0.0162 Next 0.0112 All 1.0004 :INFO : Bounds 0.520D-01 0.200D+00 0.890D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.985 RED 1.002 PRED 0.016 NEXT 0.011 :INFO : DMIXM and Projections 0.520D-01 0.112D-01 :DIRP : |BROYD|= 0.488D-04 |PRATT|= 0.134D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.717D-03 ANGLE= 84.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901750 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798202 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.318 0.000 0.000 -84.318 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.318 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.318000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE568:568. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 2.01160 *10**21 V / m**2 V20 TOT/SRF= 1.74210 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00580 0.00000 0.00000 -1.00580 0.00000 0.00000 0.00000 -1.00580 0.00000 0.00000 -1.00580 0.00000 0.00000 0.00000 2.01160 0.00000 0.00000 2.01160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63434 *10**21 V / m**2 V20 TOT/SRF= 2.28140 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31717 0.00000 0.00000 -1.31717 0.00000 0.00000 0.00000 -1.31717 0.00000 0.00000 -1.31717 0.00000 0.00000 0.00000 2.63434 0.00000 0.00000 2.63434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82499 *10**21 V / m**2 V20 TOT/SRF= -0.71446 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41250 0.00000 0.00000 0.41250 0.00000 0.00000 0.00000 0.41250 0.00000 0.00000 0.41250 0.00000 0.00000 0.00000 -0.82499 0.00000 0.00000 -0.82499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.395 0.000 0.000 -347.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335703E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335703E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934090E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934090E-02 :DEN : DENSITY INTEGRALS = -6541.699744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74710 -0.08488 -0.66222 v5,v5c,v5x -0.74710 -0.08488 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99558 -0.76654 v5,v5c,v5x -1.76211 -0.99558 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253819 -3.4253819 -3.4190534 -3.4188914 -3.4188914 :EIG00006: -3.4176166 -2.4781413 -2.0548291 -2.0548291 -2.0547090 :EIG00011: -2.0547090 -2.0546518 -2.0537862 -2.0533717 -2.0533344 :EIG00016: -2.0525267 -2.0522670 -1.0824526 -1.0824526 -1.0812163 :EIG00021: -0.3962127 -0.2535551 0.0990536 0.2382568 0.2508628 :EIG00026: 0.2508628 0.3005848 0.3412094 0.3412094 0.4095879 :EIG00031: 0.4164721 0.4626993 0.4816376 0.4816376 0.5101431 :EIG00036: 0.6163581 0.6656643 0.6656643 0.7163399 0.7706942 :EIG00041: 0.8425128 0.8547300 0.8591515 0.8878177 0.8878177 :EIG00046: 0.9089569 1.1133031 1.1964569 1.1964569 1.2129849 :EIG00051: 1.2539128 1.2539128 1.4579090 1.4732309 1.4738346 :EIG00056: 1.4738346 1.4876934 1.5586789 1.6443822 1.6869367 :EIG00061: 1.8240542 1.8338822 1.8985595 1.8985595 1.9211148 :EIG00066: 1.9211148 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250863 0.282368 2.00000000 :BAN00027: 27 0.263066 0.309209 2.00000000 :BAN00028: 28 0.294219 0.341209 2.00000000 :BAN00029: 29 0.314052 0.374083 2.00000000 :BAN00030: 30 0.349067 0.414089 2.00000000 :BAN00031: 31 0.353424 0.462823 2.00000000 :BAN00032: 32 0.396091 0.470870 2.00000000 :BAN00033: 33 0.402766 0.484955 1.96467052 :BAN00034: 34 0.427503 0.515459 1.74967066 :BAN00035: 35 0.441547 0.567677 0.27603556 :BAN00036: 36 0.465376 0.631847 0.00962326 :BAN00037: 37 0.528907 0.673229 0.00000000 :BAN00038: 38 0.533838 0.737232 0.00000000 :BAN00039: 39 0.675688 0.800594 0.00000000 :BAN00040: 40 0.728024 0.839273 0.00000000 :BAN00041: 41 0.789190 0.889483 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130495 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2485 1.3003 1.1680 2.5054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1438 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.152438 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.687888 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279616 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780198 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999984 :SUM : SUM OF EIGENVALUES = -86.730107806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318518095 Ry :2S 001: 2S -59.244914732 Ry :2PP001: 2P* -50.946904067 Ry :2P 001: 2P -50.029500448 Ry :3S 001: 3S -5.914189046 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.022 0.000 0.000 263.022 :1S 002: 1S -860.156914394 Ry :2S 002: 2S -108.289611909 Ry :2PP002: 2P* -96.646119975 Ry :2P 002: 2P -93.958841752 Ry :3S 002: 3S -13.047705188 Ry :3PP002: 3P* -9.136714647 Ry :3P 002: 3P -8.767702553 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255782108 Ry :2S 003: 2S -29.454260909 Ry :2PP003: 2P* -23.783500881 Ry :2P 003: 2P -23.512431624 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009929 0.000000 14883.073508 14889.083436 :RTO002: 2 39.349573 0.000000 34991.528893 35030.878466 :RTO003: 3 61.081471 0.000000 6037.130180 6098.211651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902062 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99607 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901750 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798202 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001444 :DIS : CHARGE DISTANCE ( 0.0007037 for atom 1 spin 1) 0.0003248 :BIG check (qbig,qrms,qtot) 0.235D-03 0.318D-03 0.325D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01635 DISTAN 0.0001331 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002963 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 1.0014 Expected 0.0112 Next 0.0114 All 0.9974 :INFO : Bounds 0.521D-01 0.200D+00 0.877D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.018 RED 1.001 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.521D-01 0.114D-01 :DIRP : |BROYD|= 0.265D-05 |PRATT|= 0.136D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.111D-04 |PRATT|= 0.718D-03 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798201 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991262 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.373 0.000 0.000 -84.373 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.373 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.373000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE569:569. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 2.01163 *10**21 V / m**2 V20 TOT/SRF= 1.74212 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00581 0.00000 0.00000 -1.00581 0.00000 0.00000 0.00000 -1.00581 0.00000 0.00000 -1.00581 0.00000 0.00000 0.00000 2.01163 0.00000 0.00000 2.01163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63438 *10**21 V / m**2 V20 TOT/SRF= 2.28144 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31719 0.00000 0.00000 -1.31719 0.00000 0.00000 0.00000 -1.31719 0.00000 0.00000 -1.31719 0.00000 0.00000 0.00000 2.63438 0.00000 0.00000 2.63438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82498 *10**21 V / m**2 V20 TOT/SRF= -0.71446 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41249 0.00000 0.00000 0.41249 0.00000 0.00000 0.00000 0.41249 0.00000 0.00000 0.41249 0.00000 0.00000 0.00000 -0.82498 0.00000 0.00000 -0.82498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.394 0.000 0.000 -347.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155349E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155349E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335704E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335704E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934087E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934087E-02 :DEN : DENSITY INTEGRALS = -6541.699736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74710 -0.08488 -0.66222 v5,v5c,v5x -0.74710 -0.08488 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99558 -0.76654 v5,v5c,v5x -1.76211 -0.99558 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253820 -3.4253820 -3.4190537 -3.4188916 -3.4188916 :EIG00006: -3.4176169 -2.4781412 -2.0548290 -2.0548290 -2.0547089 :EIG00011: -2.0547089 -2.0546517 -2.0537861 -2.0533716 -2.0533343 :EIG00016: -2.0525266 -2.0522669 -1.0824526 -1.0824526 -1.0812163 :EIG00021: -0.3962126 -0.2535551 0.0990536 0.2382568 0.2508627 :EIG00026: 0.2508627 0.3005847 0.3412093 0.3412093 0.4095878 :EIG00031: 0.4164719 0.4626992 0.4816375 0.4816375 0.5101430 :EIG00036: 0.6163582 0.6656642 0.6656642 0.7163399 0.7706942 :EIG00041: 0.8425128 0.8547300 0.8591515 0.8878177 0.8878177 :EIG00046: 0.9089568 1.1133031 1.1964569 1.1964569 1.2129849 :EIG00051: 1.2539129 1.2539129 1.4579090 1.4732309 1.4738346 :EIG00056: 1.4738346 1.4876934 1.5586789 1.6443822 1.6869367 :EIG00061: 1.8240542 1.8338822 1.8985595 1.8985595 1.9211147 :EIG00066: 1.9211147 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250863 0.282368 2.00000000 :BAN00027: 27 0.263066 0.309208 2.00000000 :BAN00028: 28 0.294219 0.341209 2.00000000 :BAN00029: 29 0.314052 0.374083 2.00000000 :BAN00030: 30 0.349067 0.414089 2.00000000 :BAN00031: 31 0.353424 0.462823 2.00000000 :BAN00032: 32 0.396091 0.470870 2.00000000 :BAN00033: 33 0.402766 0.484955 1.96467067 :BAN00034: 34 0.427503 0.515459 1.74967091 :BAN00035: 35 0.441547 0.567677 0.27603548 :BAN00036: 36 0.465376 0.631847 0.00962295 :BAN00037: 37 0.528907 0.673229 0.00000000 :BAN00038: 38 0.533838 0.737232 0.00000000 :BAN00039: 39 0.675688 0.800594 0.00000000 :BAN00040: 40 0.728024 0.839273 0.00000000 :BAN00041: 41 0.789190 0.889483 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2485 1.3003 1.1680 2.5054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1438 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.152377 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.687883 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279616 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780193 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999996 :SUM : SUM OF EIGENVALUES = -86.730105325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318518407 Ry :2S 001: 2S -59.244915011 Ry :2PP001: 2P* -50.946904351 Ry :2P 001: 2P -50.029500732 Ry :3S 001: 3S -5.914189246 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.021 0.000 0.000 263.021 :1S 002: 1S -860.156914343 Ry :2S 002: 2S -108.289611862 Ry :2PP002: 2P* -96.646119928 Ry :2P 002: 2P -93.958841705 Ry :3S 002: 3S -13.047705136 Ry :3PP002: 3P* -9.136714596 Ry :3P 002: 3P -8.767702501 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255782094 Ry :2S 003: 2S -29.454260896 Ry :2PP003: 2P* -23.783500868 Ry :2P 003: 2P -23.512431611 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009930 0.000000 14883.073482 14889.083412 :RTO002: 2 39.349573 0.000000 34991.528886 35030.878459 :RTO003: 3 61.081471 0.000000 6037.130178 6098.211650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902060 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796160 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798201 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000360 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001443 :DIS : CHARGE DISTANCE ( 0.0007077 for atom 1 spin 1) 0.0003263 :BIG check (qbig,qrms,qtot) 0.236D-03 0.320D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01635 DISTAN 0.0001330 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002966 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.9998 Expected 0.0114 Next 0.0113 All 1.0009 :INFO : Bounds 0.521D-01 0.200D+00 0.887D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.052 RED 1.000 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.521D-01 0.113D-01 :DIRP : |BROYD|= 0.258D-05 |PRATT|= 0.137D-03 ANGLE= 89.1 DEGREES :DIRB : |BROYD|= 0.728D-05 |PRATT|= 0.718D-03 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0815621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901750 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.373 0.000 0.000 -84.373 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.373 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.373000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE570:570. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 2.01162 *10**21 V / m**2 V20 TOT/SRF= 1.74212 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00581 0.00000 0.00000 -1.00581 0.00000 0.00000 0.00000 -1.00581 0.00000 0.00000 -1.00581 0.00000 0.00000 0.00000 2.01162 0.00000 0.00000 2.01162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63441 *10**21 V / m**2 V20 TOT/SRF= 2.28147 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31721 0.00000 0.00000 -1.31721 0.00000 0.00000 0.00000 -1.31721 0.00000 0.00000 -1.31721 0.00000 0.00000 0.00000 2.63441 0.00000 0.00000 2.63441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82498 *10**21 V / m**2 V20 TOT/SRF= -0.71445 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41249 0.00000 0.00000 0.41249 0.00000 0.00000 0.00000 0.41249 0.00000 0.00000 0.41249 0.00000 0.00000 0.00000 -0.82498 0.00000 0.00000 -0.82498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.391 0.000 0.000 -347.391 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4335713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934077E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934077E-02 :DEN : DENSITY INTEGRALS = -6541.699754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74710 -0.08488 -0.66222 v5,v5c,v5x -0.74710 -0.08488 -0.66222 :VZERY:v0,v0c,v0x -1.76211 -0.99558 -0.76654 v5,v5c,v5x -1.76211 -0.99558 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253816 -3.4253816 -3.4190532 -3.4188911 -3.4188911 :EIG00006: -3.4176164 -2.4781414 -2.0548291 -2.0548291 -2.0547090 :EIG00011: -2.0547090 -2.0546518 -2.0537862 -2.0533717 -2.0533343 :EIG00016: -2.0525267 -2.0522670 -1.0824527 -1.0824527 -1.0812164 :EIG00021: -0.3962126 -0.2535551 0.0990536 0.2382570 0.2508629 :EIG00026: 0.2508629 0.3005850 0.3412095 0.3412095 0.4095881 :EIG00031: 0.4164723 0.4626996 0.4816377 0.4816377 0.5101433 :EIG00036: 0.6163581 0.6656644 0.6656644 0.7163399 0.7706942 :EIG00041: 0.8425127 0.8547301 0.8591514 0.8878176 0.8878176 :EIG00046: 0.9089569 1.1133031 1.1964569 1.1964569 1.2129849 :EIG00051: 1.2539129 1.2539129 1.4579090 1.4732309 1.4738346 :EIG00056: 1.4738346 1.4876935 1.5586789 1.6443822 1.6869366 :EIG00061: 1.8240542 1.8338822 1.8985595 1.8985595 1.9211147 :EIG00066: 1.9211147 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250863 0.282369 2.00000000 :BAN00027: 27 0.263066 0.309209 2.00000000 :BAN00028: 28 0.294219 0.341209 2.00000000 :BAN00029: 29 0.314052 0.374083 2.00000000 :BAN00030: 30 0.349067 0.414089 2.00000000 :BAN00031: 31 0.353424 0.462824 2.00000000 :BAN00032: 32 0.396091 0.470870 2.00000000 :BAN00033: 33 0.402766 0.484955 1.96467039 :BAN00034: 34 0.427503 0.515459 1.74967066 :BAN00035: 35 0.441547 0.567677 0.27603543 :BAN00036: 36 0.465376 0.631847 0.00962352 :BAN00037: 37 0.528907 0.673229 0.00000000 :BAN00038: 38 0.533838 0.737232 0.00000000 :BAN00039: 39 0.675688 0.800594 0.00000000 :BAN00040: 40 0.728024 0.839273 0.00000000 :BAN00041: 41 0.789190 0.889483 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2221 0.0310 2.1343 4.3331 0.0000 1.2485 1.3003 1.1680 2.5054 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2526 6.1438 0.3932 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.152393 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4923 1.0202 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.687863 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279617 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2645 0.2856 0.3344 0.0092 0.3189 :VZZ003: EFG INSIDE SPHERE 3 = -0.780192 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730095668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318518131 Ry :2S 001: 2S -59.244914569 Ry :2PP001: 2P* -50.946903929 Ry :2P 001: 2P -50.029500308 Ry :3S 001: 3S -5.914188791 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.019 0.000 0.000 263.019 :1S 002: 1S -860.156914283 Ry :2S 002: 2S -108.289611827 Ry :2PP002: 2P* -96.646119888 Ry :2P 002: 2P -93.958841666 Ry :3S 002: 3S -13.047705170 Ry :3PP002: 3P* -9.136714630 Ry :3P 002: 3P -8.767702536 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255782098 Ry :2S 003: 2S -29.454260991 Ry :2PP003: 2P* -23.783500953 Ry :2P 003: 2P -23.512431697 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009929 0.000000 14883.073420 14889.083349 :RTO002: 2 39.349576 0.000000 34991.528869 35030.878446 :RTO003: 3 61.081473 0.000000 6037.130173 6098.211646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0815621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901750 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000366 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0007054 for atom 1 spin 1) 0.0003255 :BIG check (qbig,qrms,qtot) 0.235D-03 0.319D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01635 DISTAN 0.0001330 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002962 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.9994 Expected 0.0113 Next 0.3556 All 0.9990 :INFO : Bounds 0.521D-01 0.200D+00 0.281D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.599 RED 0.999 PRED 0.011 NEXT 0.356 :INFO : DMIXM and Projections 0.521D-01 0.356D+00 :DIRP : |BROYD|= 0.299D-02 |PRATT|= 0.155D-03 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.932D-02 |PRATT|= 0.722D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.372 0.000 0.000 -84.372 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.372 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE571:571. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45114E+00 :EFG001: EFG = 2.02336 *10**21 V / m**2 V20 TOT/SRF= 1.75228 -0.02459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01168 0.00000 0.00000 -1.01168 0.00000 0.00000 0.00000 -1.01168 0.00000 0.00000 -1.01168 0.00000 0.00000 0.00000 2.02336 0.00000 0.00000 2.02336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.68136 *10**21 V / m**2 V20 TOT/SRF= 2.32213 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34068 0.00000 0.00000 -1.34068 0.00000 0.00000 0.00000 -1.34068 0.00000 0.00000 -1.34068 0.00000 0.00000 0.00000 2.68136 0.00000 0.00000 2.68136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37882E+00 :EFG003: EFG = -0.81486 *10**21 V / m**2 V20 TOT/SRF= -0.70569 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40743 0.00000 0.00000 0.40743 0.00000 0.00000 0.00000 0.40743 0.00000 0.00000 0.40743 0.00000 0.00000 0.00000 -0.81486 0.00000 0.00000 -0.81486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 343.404 0.000 0.000 -343.404 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339906E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926377E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926377E-02 :DEN : DENSITY INTEGRALS = -6541.704248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74714 -0.08491 -0.66224 v5,v5c,v5x -0.74714 -0.08491 -0.66224 :VZERY:v0,v0c,v0x -1.76210 -0.99556 -0.76655 v5,v5c,v5x -1.76210 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252506 -3.4252506 -3.4190080 -3.4187595 -3.4187595 :EIG00006: -3.4175711 -2.4782550 -2.0547976 -2.0547976 -2.0546775 :EIG00011: -2.0546775 -2.0546246 -2.0537589 -2.0533259 -2.0532886 :EIG00016: -2.0524802 -2.0522204 -1.0825575 -1.0825575 -1.0813285 :EIG00021: -0.3961936 -0.2535287 0.0990532 0.2383224 0.2509079 :EIG00026: 0.2509079 0.3006919 0.3412510 0.3412510 0.4096296 :EIG00031: 0.4165321 0.4628331 0.4816793 0.4816793 0.5102738 :EIG00036: 0.6163112 0.6656888 0.6656888 0.7163292 0.7707197 :EIG00041: 0.8424332 0.8547717 0.8590773 0.8877512 0.8877512 :EIG00046: 0.9089871 1.1132804 1.1964709 1.1964709 1.2129774 :EIG00051: 1.2539140 1.2539140 1.4578942 1.4732313 1.4738259 :EIG00056: 1.4738259 1.4877008 1.5586970 1.6443992 1.6868750 :EIG00061: 1.8240492 1.8338755 1.8985450 1.8985450 1.9210958 :EIG00066: 1.9210958 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250908 0.282402 2.00000000 :BAN00027: 27 0.263120 0.309312 2.00000000 :BAN00028: 28 0.294263 0.341251 2.00000000 :BAN00029: 29 0.314116 0.374175 2.00000000 :BAN00030: 30 0.349132 0.414148 2.00000000 :BAN00031: 31 0.353469 0.462957 2.00000000 :BAN00032: 32 0.396157 0.470877 2.00000000 :BAN00033: 33 0.402851 0.485001 1.96461326 :BAN00034: 34 0.427555 0.515494 1.74970344 :BAN00035: 35 0.441614 0.567724 0.27597552 :BAN00036: 36 0.465406 0.631807 0.00970778 :BAN00037: 37 0.528995 0.673251 0.00000000 :BAN00038: 38 0.533927 0.737265 0.00000000 :BAN00039: 39 0.675702 0.800573 0.00000000 :BAN00040: 40 0.727982 0.839256 0.00000000 :BAN00041: 41 0.789171 0.889425 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56691 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2215 0.0310 2.1343 4.3332 0.0000 1.2485 1.2998 1.1677 2.5055 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3981 0.2526 6.1431 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.126001 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4924 1.0203 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5004 0.2532 0.0645 0.3720 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.681477 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2935 0.0100 1.9739 3.9449 0.0000 0.0531 0.0624 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2645 0.2859 0.3345 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.778699 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727587491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.966489676 = 26.271875279 sum_i Sigma_oo(i)*n(i)/2= 82.5343279738 *n/2= 82.5235087812 :EORB -0.669869511772 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318480873 Ry :2S 001: 2S -59.244816551 Ry :2PP001: 2P* -50.946813522 Ry :2P 001: 2P -50.029409273 Ry :3S 001: 3S -5.914082654 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 260.173 0.000 0.000 260.173 :1S 002: 1S -860.156858898 Ry :2S 002: 2S -108.289566123 Ry :2PP002: 2P* -96.646072970 Ry :2P 002: 2P -93.958795024 Ry :3S 002: 3S -13.047667858 Ry :3PP002: 3P* -9.136677281 Ry :3P 002: 3P -8.767665273 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255927943 Ry :2S 003: 2S -29.454407290 Ry :2PP003: 2P* -23.783647650 Ry :2P 003: 2P -23.512578359 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009905 0.000000 14883.020814 14889.030719 :RTO002: 2 39.349402 0.000000 34991.516529 35030.865931 :RTO003: 3 61.082649 0.000000 6037.126980 6098.209629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0776841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001488 :DIS : CHARGE DISTANCE ( 0.0002874 for atom 1 spin 1) 0.0001605 :BIG check (qbig,qrms,qtot) 0.958D-04 0.138D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01567 DISTAN 0.0001150 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000803 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.6411 Expected 0.3556 Next 0.9559 All 0.3144 :INFO : Bounds 0.104D+00 0.200D+00 0.105D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.117 RED 0.641 PRED 0.356 NEXT 0.956 :INFO : DMIXM and Projections 0.104D+00 0.956D+00 :DIRP : |BROYD|= 0.282D-03 |PRATT|= 0.240D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.832D-03 |PRATT|= 0.452D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797183 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991088 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.231 0.000 0.000 -83.231 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.231 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.231000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE572:572. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 2.02911 *10**21 V / m**2 V20 TOT/SRF= 1.75726 -0.02462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01456 0.00000 0.00000 -1.01456 0.00000 0.00000 0.00000 -1.01456 0.00000 0.00000 -1.01456 0.00000 0.00000 0.00000 2.02911 0.00000 0.00000 2.02911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.68296 *10**21 V / m**2 V20 TOT/SRF= 2.32351 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34148 0.00000 0.00000 -1.34148 0.00000 0.00000 0.00000 -1.34148 0.00000 0.00000 -1.34148 0.00000 0.00000 0.00000 2.68296 0.00000 0.00000 2.68296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.81528 *10**21 V / m**2 V20 TOT/SRF= -0.70605 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40764 0.00000 0.00000 0.40764 0.00000 0.00000 0.00000 0.40764 0.00000 0.00000 0.40764 0.00000 0.00000 0.00000 -0.81528 0.00000 0.00000 -0.81528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.759 0.000 0.000 -344.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926678E-02 :DEN : DENSITY INTEGRALS = -6541.703457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74711 -0.08487 -0.66224 v5,v5c,v5x -0.74711 -0.08487 -0.66224 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252774 -3.4252774 -3.4190571 -3.4187865 -3.4187865 :EIG00006: -3.4176203 -2.4782152 -2.0547938 -2.0547938 -2.0546737 :EIG00011: -2.0546737 -2.0546207 -2.0537550 -2.0533226 -2.0532852 :EIG00016: -2.0524770 -2.0522173 -1.0825175 -1.0825175 -1.0812942 :EIG00021: -0.3962001 -0.2535353 0.0990533 0.2383057 0.2508837 :EIG00026: 0.2508837 0.3006661 0.3412309 0.3412309 0.4096042 :EIG00031: 0.4164967 0.4628092 0.4816534 0.4816534 0.5102484 :EIG00036: 0.6163366 0.6656826 0.6656826 0.7163297 0.7707188 :EIG00041: 0.8424681 0.8547601 0.8591028 0.8877724 0.8877724 :EIG00046: 0.9089679 1.1132856 1.1964675 1.1964675 1.2129835 :EIG00051: 1.2539129 1.2539129 1.4578929 1.4732275 1.4738251 :EIG00056: 1.4738251 1.4877006 1.5586889 1.6443986 1.6869001 :EIG00061: 1.8240431 1.8338727 1.8985510 1.8985510 1.9210949 :EIG00066: 1.9210949 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250884 0.282398 2.00000000 :BAN00027: 27 0.263105 0.309286 2.00000000 :BAN00028: 28 0.294252 0.341231 2.00000000 :BAN00029: 29 0.314097 0.374147 2.00000000 :BAN00030: 30 0.349105 0.414113 2.00000000 :BAN00031: 31 0.353438 0.462933 2.00000000 :BAN00032: 32 0.396135 0.470878 2.00000000 :BAN00033: 33 0.402819 0.484974 1.96465385 :BAN00034: 34 0.427529 0.515478 1.74974682 :BAN00035: 35 0.441579 0.567709 0.27595615 :BAN00036: 36 0.465400 0.631828 0.00965387 :BAN00037: 37 0.528968 0.673245 0.00000000 :BAN00038: 38 0.533900 0.737262 0.00000000 :BAN00039: 39 0.675702 0.800574 0.00000000 :BAN00040: 40 0.728004 0.839267 0.00000000 :BAN00041: 41 0.789183 0.889444 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2224 0.0310 2.1342 4.3332 0.0000 1.2504 1.2985 1.1641 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3981 0.2526 6.1441 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.880249 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.651528 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279684 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2857 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.776642 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727771151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318538723 Ry :2S 001: 2S -59.244863879 Ry :2PP001: 2P* -50.946862293 Ry :2P 001: 2P -50.029457912 Ry :3S 001: 3S -5.914117099 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.006 0.000 0.000 261.006 :1S 002: 1S -860.156849236 Ry :2S 002: 2S -108.289557792 Ry :2PP002: 2P* -96.646064335 Ry :2P 002: 2P -93.958786419 Ry :3S 002: 3S -13.047664000 Ry :3PP002: 3P* -9.136673458 Ry :3P 002: 3P -8.767661532 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255857086 Ry :2S 003: 2S -29.454349351 Ry :2PP003: 2P* -23.783588232 Ry :2P 003: 2P -23.512519034 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010053 0.000000 14883.025737 14889.035790 :RTO002: 2 39.348589 0.000000 34991.517432 35030.866020 :RTO003: 3 61.081971 0.000000 6037.127087 6098.209058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0764828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797183 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002118 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000680 :DIS : CHARGE DISTANCE ( 0.0008515 for atom 1 spin 1) 0.0004389 :BIG check (qbig,qrms,qtot) 0.284D-03 0.393D-03 0.439D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01569 DISTAN 0.0001495 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003291 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 3.0385 Expected 0.9559 Next 0.2425 All 3.5371 :INFO : Bounds 0.521D-01 0.200D+00 0.412D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.108 RED 3.038 PRED 0.956 NEXT 0.242 :INFO : DMIXM and Projections 0.521D-01 0.242D+00 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.156D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.530D-03 |PRATT|= 0.798D-03 ANGLE= 72.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.753 0.000 0.000 -83.753 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.753 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.753000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE573:573. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45112E+00 :EFG001: EFG = 2.02676 *10**21 V / m**2 V20 TOT/SRF= 1.75522 -0.02460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01338 0.00000 0.00000 -1.01338 0.00000 0.00000 0.00000 -1.01338 0.00000 0.00000 -1.01338 0.00000 0.00000 0.00000 2.02676 0.00000 0.00000 2.02676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.68517 *10**21 V / m**2 V20 TOT/SRF= 2.32543 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34259 0.00000 0.00000 -1.34259 0.00000 0.00000 0.00000 -1.34259 0.00000 0.00000 -1.34259 0.00000 0.00000 0.00000 2.68517 0.00000 0.00000 2.68517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.81469 *10**21 V / m**2 V20 TOT/SRF= -0.70554 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40734 0.00000 0.00000 0.40734 0.00000 0.00000 0.00000 0.40734 0.00000 0.00000 0.40734 0.00000 0.00000 0.00000 -0.81469 0.00000 0.00000 -0.81469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 343.948 0.000 0.000 -343.948 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340559E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926063E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926063E-02 :DEN : DENSITY INTEGRALS = -6541.704455 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99556 -0.99556 :VZERO:v0,v0c,v0x -0.74712 -0.08489 -0.66224 v5,v5c,v5x -0.74712 -0.08489 -0.66224 :VZERY:v0,v0c,v0x -1.76210 -0.99556 -0.76655 v5,v5c,v5x -1.76210 -0.99556 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252552 -3.4252552 -3.4190237 -3.4187641 -3.4187641 :EIG00006: -3.4175868 -2.4782371 -2.0547948 -2.0547948 -2.0546747 :EIG00011: -2.0546747 -2.0546221 -2.0537564 -2.0533223 -2.0532850 :EIG00016: -2.0524765 -2.0522167 -1.0825395 -1.0825395 -1.0813127 :EIG00021: -0.3961970 -0.2535317 0.0990537 0.2383169 0.2508991 :EIG00026: 0.2508991 0.3006841 0.3412432 0.3412432 0.4096221 :EIG00031: 0.4165205 0.4628286 0.4816703 0.4816703 0.5102685 :EIG00036: 0.6163232 0.6656891 0.6656891 0.7163292 0.7707206 :EIG00041: 0.8424497 0.8547684 0.8590894 0.8877608 0.8877608 :EIG00046: 0.9089795 1.1132826 1.1964696 1.1964696 1.2129809 :EIG00051: 1.2539133 1.2539133 1.4578926 1.4732289 1.4738259 :EIG00056: 1.4738259 1.4877013 1.5586939 1.6443995 1.6868861 :EIG00061: 1.8240464 1.8338748 1.8985475 1.8985475 1.9210950 :EIG00066: 1.9210950 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250899 0.282402 2.00000000 :BAN00027: 27 0.263115 0.309304 2.00000000 :BAN00028: 28 0.294260 0.341243 2.00000000 :BAN00029: 29 0.314110 0.374166 2.00000000 :BAN00030: 30 0.349123 0.414137 2.00000000 :BAN00031: 31 0.353457 0.462953 2.00000000 :BAN00032: 32 0.396151 0.470879 2.00000000 :BAN00033: 33 0.402841 0.484992 1.96463244 :BAN00034: 34 0.427547 0.515490 1.74972592 :BAN00035: 35 0.441603 0.567720 0.27596634 :BAN00036: 36 0.465405 0.631817 0.00969054 :BAN00037: 37 0.528988 0.673251 0.00000000 :BAN00038: 38 0.533920 0.737266 0.00000000 :BAN00039: 39 0.675703 0.800574 0.00000000 :BAN00040: 40 0.727992 0.839262 0.00000000 :BAN00041: 41 0.789177 0.889434 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56679 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130620 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2503 1.2985 1.1641 2.5093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3981 0.2526 6.1439 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.884278 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.650126 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279756 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2645 0.2857 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.776493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727282530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318488592 Ry :2S 001: 2S -59.244820396 Ry :2PP001: 2P* -50.946817742 Ry :2P 001: 2P -50.029413464 Ry :3S 001: 3S -5.914090406 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 260.423 0.000 0.000 260.423 :1S 002: 1S -860.156852738 Ry :2S 002: 2S -108.289561281 Ry :2PP002: 2P* -96.646067937 Ry :2P 002: 2P -93.958790024 Ry :3S 002: 3S -13.047664623 Ry :3PP002: 3P* -9.136674053 Ry :3P 002: 3P -8.767662070 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255902627 Ry :2S 003: 2S -29.454384492 Ry :2PP003: 2P* -23.783624567 Ry :2P 003: 2P -23.512555295 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009999 0.000000 14883.016820 14889.026819 :RTO002: 2 39.348660 0.000000 34991.515562 35030.864222 :RTO003: 3 61.082232 0.000000 6037.126709 6098.208940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900910 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001798 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000691 :DIS : CHARGE DISTANCE ( 0.0007081 for atom 1 spin 1) 0.0003690 :BIG check (qbig,qrms,qtot) 0.236D-03 0.327D-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 10.01565 DISTAN 0.0001596 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003018 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.9952 Expected 0.2425 Next 0.2473 All 0.9231 :INFO : Bounds 0.565D-01 0.200D+00 0.404D+00 0.565D-01 :DIRM : MEMORY 8/8 RESCALE 4.072 RED 0.995 PRED 0.242 NEXT 0.247 :INFO : DMIXM and Projections 0.565D-01 0.247D+00 :DIRP : |BROYD|= 0.236D-03 |PRATT|= 0.179D-03 ANGLE= 56.8 DEGREES :DIRB : |BROYD|= 0.742D-03 |PRATT|= 0.798D-03 ANGLE= 107.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902714 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797046 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985795 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.525 0.000 0.000 -83.525 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.525 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.525000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE574:574. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45111E+00 :EFG001: EFG = 2.03032 *10**21 V / m**2 V20 TOT/SRF= 1.75831 -0.02462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01516 0.00000 0.00000 -1.01516 0.00000 0.00000 0.00000 -1.01516 0.00000 0.00000 -1.01516 0.00000 0.00000 0.00000 2.03032 0.00000 0.00000 2.03032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.68725 *10**21 V / m**2 V20 TOT/SRF= 2.32723 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34363 0.00000 0.00000 -1.34363 0.00000 0.00000 0.00000 -1.34363 0.00000 0.00000 -1.34363 0.00000 0.00000 0.00000 2.68725 0.00000 0.00000 2.68725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.81437 *10**21 V / m**2 V20 TOT/SRF= -0.70527 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40719 0.00000 0.00000 0.40719 0.00000 0.00000 0.00000 0.40719 0.00000 0.00000 0.40719 0.00000 0.00000 0.00000 -0.81437 0.00000 0.00000 -0.81437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.336 0.000 0.000 -344.336 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340669E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926048E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5926048E-02 :DEN : DENSITY INTEGRALS = -6541.704186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74711 -0.08487 -0.66224 v5,v5c,v5x -0.74711 -0.08487 -0.66224 :VZERY:v0,v0c,v0x -1.76210 -0.99555 -0.76655 v5,v5c,v5x -1.76210 -0.99555 -0.76655 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252578 -3.4252578 -3.4190465 -3.4187667 -3.4187667 :EIG00006: -3.4176096 -2.4782293 -2.0547915 -2.0547915 -2.0546714 :EIG00011: -2.0546714 -2.0546188 -2.0537531 -2.0533189 -2.0532816 :EIG00016: -2.0524733 -2.0522136 -1.0825308 -1.0825308 -1.0813078 :EIG00021: -0.3961978 -0.2535322 0.0990539 0.2383154 0.2508914 :EIG00026: 0.2508914 0.3006821 0.3412374 0.3412374 0.4096121 :EIG00031: 0.4165073 0.4628283 0.4816613 0.4816613 0.5102677 :EIG00036: 0.6163303 0.6656868 0.6656868 0.7163286 0.7707224 :EIG00041: 0.8424577 0.8547663 0.8590938 0.8877644 0.8877644 :EIG00046: 0.9089729 1.1132830 1.1964696 1.1964696 1.2129830 :EIG00051: 1.2539133 1.2539133 1.4578919 1.4732278 1.4738248 :EIG00056: 1.4738248 1.4877016 1.5586922 1.6444008 1.6868926 :EIG00061: 1.8240428 1.8338722 1.8985495 1.8985495 1.9210933 :EIG00066: 1.9210933 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250891 0.282403 2.00000000 :BAN00027: 27 0.263113 0.309301 2.00000000 :BAN00028: 28 0.294258 0.341237 2.00000000 :BAN00029: 29 0.314107 0.374161 2.00000000 :BAN00030: 30 0.349116 0.414124 2.00000000 :BAN00031: 31 0.353446 0.462952 2.00000000 :BAN00032: 32 0.396146 0.470879 2.00000000 :BAN00033: 33 0.402833 0.484982 1.96464190 :BAN00034: 34 0.427538 0.515485 1.74974300 :BAN00035: 35 0.441591 0.567716 0.27594642 :BAN00036: 36 0.465405 0.631823 0.00966868 :BAN00037: 37 0.528982 0.673249 0.00000000 :BAN00038: 38 0.533914 0.737267 0.00000000 :BAN00039: 39 0.675704 0.800572 0.00000000 :BAN00040: 40 0.727998 0.839265 0.00000000 :BAN00041: 41 0.789180 0.889437 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2223 0.0310 2.1342 4.3332 0.0000 1.2504 1.2985 1.1641 2.5094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3981 0.2526 6.1439 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.877549 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.650679 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279726 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2857 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.776510 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727399983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318522015 Ry :2S 001: 2S -59.244843283 Ry :2PP001: 2P* -50.946842128 Ry :2P 001: 2P -50.029437713 Ry :3S 001: 3S -5.914099877 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 260.718 0.000 0.000 260.718 :1S 002: 1S -860.156845545 Ry :2S 002: 2S -108.289554747 Ry :2PP002: 2P* -96.646061222 Ry :2P 002: 2P -93.958783325 Ry :3S 002: 3S -13.047661192 Ry :3PP002: 3P* -9.136670643 Ry :3P 002: 3P -8.767658716 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255876095 Ry :2S 003: 2S -29.454367716 Ry :2PP003: 2P* -23.783606712 Ry :2P 003: 2P -23.512537506 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010042 0.000000 14883.021138 14889.031179 :RTO002: 2 39.348606 0.000000 34991.516394 35030.865000 :RTO003: 3 61.082122 0.000000 6037.126823 6098.208945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0766135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902714 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797046 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001993 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DIS : CHARGE DISTANCE ( 0.0007509 for atom 1 spin 1) 0.0003927 :BIG check (qbig,qrms,qtot) 0.250D-03 0.348D-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 10.01563 DISTAN 0.0001543 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003195 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 1.0139 Expected 0.2473 Next 0.1749 All 1.0543 :INFO : Bounds 0.536D-01 0.200D+00 0.572D+00 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 1.014 PRED 0.247 NEXT 0.175 :INFO : DMIXM and Projections 0.536D-01 0.175D+00 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.163D-03 ANGLE= 45.5 DEGREES :DIRB : |BROYD|= 0.250D-02 |PRATT|= 0.798D-03 ANGLE= 113.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902361 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.618 0.000 0.000 -83.618 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.618 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.618000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE575:575. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.04289 *10**21 V / m**2 V20 TOT/SRF= 1.76920 -0.02469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02145 0.00000 0.00000 -1.02145 0.00000 0.00000 0.00000 -1.02145 0.00000 0.00000 -1.02145 0.00000 0.00000 0.00000 2.04289 0.00000 0.00000 2.04289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.68215 *10**21 V / m**2 V20 TOT/SRF= 2.32281 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34108 0.00000 0.00000 -1.34108 0.00000 0.00000 0.00000 -1.34108 0.00000 0.00000 -1.34108 0.00000 0.00000 0.00000 2.68215 0.00000 0.00000 2.68215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.81615 *10**21 V / m**2 V20 TOT/SRF= -0.70680 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40807 0.00000 0.00000 0.40807 0.00000 0.00000 0.00000 0.40807 0.00000 0.00000 0.40807 0.00000 0.00000 0.00000 -0.81615 0.00000 0.00000 -0.81615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.422 0.000 0.000 -346.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339281E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339281E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929130E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929130E-02 :DEN : DENSITY INTEGRALS = -6541.704531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74710 -0.08486 -0.66225 v5,v5c,v5x -0.74710 -0.08486 -0.66225 :VZERY:v0,v0c,v0x -1.76211 -0.99553 -0.76658 v5,v5c,v5x -1.76211 -0.99553 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252347 -3.4252347 -3.4190984 -3.4187435 -3.4187435 :EIG00006: -3.4176616 -2.4782069 -2.0547902 -2.0547902 -2.0546701 :EIG00011: -2.0546701 -2.0546160 -2.0537504 -2.0533211 -2.0532837 :EIG00016: -2.0524769 -2.0522172 -1.0825060 -1.0825060 -1.0812946 :EIG00021: -0.3961988 -0.2535340 0.0990600 0.2383264 0.2508796 :EIG00026: 0.2508796 0.3007028 0.3412279 0.3412279 0.4095944 :EIG00031: 0.4164818 0.4628552 0.4816500 0.4816500 0.5102968 :EIG00036: 0.6163513 0.6656860 0.6656860 0.7163274 0.7707347 :EIG00041: 0.8424785 0.8547685 0.8591076 0.8877760 0.8877760 :EIG00046: 0.9089585 1.1132845 1.1964741 1.1964741 1.2129950 :EIG00051: 1.2539167 1.2539167 1.4578963 1.4732262 1.4738273 :EIG00056: 1.4738273 1.4877047 1.5586968 1.6444084 1.6869173 :EIG00061: 1.8240306 1.8338623 1.8985600 1.8985600 1.9210918 :EIG00066: 1.9210918 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250880 0.282411 2.00000000 :BAN00027: 27 0.263121 0.309319 2.00000000 :BAN00028: 28 0.294262 0.341228 2.00000000 :BAN00029: 29 0.314114 0.374170 2.00000000 :BAN00030: 30 0.349116 0.414100 2.00000000 :BAN00031: 31 0.353432 0.462979 2.00000000 :BAN00032: 32 0.396148 0.470889 2.00000000 :BAN00033: 33 0.402826 0.484971 1.96465685 :BAN00034: 34 0.427527 0.515478 1.74981620 :BAN00035: 35 0.441576 0.567718 0.27589444 :BAN00036: 36 0.465412 0.631840 0.00963251 :BAN00037: 37 0.528984 0.673247 0.00000000 :BAN00038: 38 0.533915 0.737280 0.00000000 :BAN00039: 39 0.675714 0.800571 0.00000000 :BAN00040: 40 0.728019 0.839281 0.00000000 :BAN00041: 41 0.789192 0.889449 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2224 0.0310 2.1343 4.3332 0.0000 1.2505 1.2982 1.1639 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3981 0.2526 6.1440 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.853019 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.652370 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279676 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2857 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777117 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727307016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318555622 Ry :2S 001: 2S -59.244865555 Ry :2PP001: 2P* -50.946866147 Ry :2P 001: 2P -50.029461548 Ry :3S 001: 3S -5.914101583 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.491 0.000 0.000 262.491 :1S 002: 1S -860.156843279 Ry :2S 002: 2S -108.289549711 Ry :2PP002: 2P* -96.646056240 Ry :2P 002: 2P -93.958778257 Ry :3S 002: 3S -13.047661331 Ry :3PP002: 3P* -9.136670843 Ry :3P 002: 3P -8.767659032 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255785734 Ry :2S 003: 2S -29.454311639 Ry :2PP003: 2P* -23.783546747 Ry :2P 003: 2P -23.512477780 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010118 0.000000 14883.059679 14889.069798 :RTO002: 2 39.348716 0.000000 34991.525019 35030.873736 :RTO003: 3 61.081795 0.000000 6037.128675 6098.210469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902361 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000603 :DIS : CHARGE DISTANCE ( 0.0007583 for atom 1 spin 1) 0.0003854 :BIG check (qbig,qrms,qtot) 0.253D-03 0.349D-03 0.385D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01574 DISTAN 0.0001211 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003692 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 0.9879 Expected 0.1749 Next 0.1632 All 1.1422 :INFO : Bounds 0.469D-01 0.200D+00 0.613D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 0.988 PRED 0.175 NEXT 0.163 :INFO : DMIXM and Projections 0.469D-01 0.163D+00 :DIRP : |BROYD|= 0.549D-04 |PRATT|= 0.114D-03 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.798D-03 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.931 0.000 0.000 -83.931 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.931 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.931000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE576:576. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 2.04147 *10**21 V / m**2 V20 TOT/SRF= 1.76797 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02074 0.00000 0.00000 -1.02074 0.00000 0.00000 0.00000 -1.02074 0.00000 0.00000 -1.02074 0.00000 0.00000 0.00000 2.04147 0.00000 0.00000 2.04147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.68224 *10**21 V / m**2 V20 TOT/SRF= 2.32289 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34112 0.00000 0.00000 -1.34112 0.00000 0.00000 0.00000 -1.34112 0.00000 0.00000 -1.34112 0.00000 0.00000 0.00000 2.68224 0.00000 0.00000 2.68224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.81590 *10**21 V / m**2 V20 TOT/SRF= -0.70659 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40795 0.00000 0.00000 0.40795 0.00000 0.00000 0.00000 0.40795 0.00000 0.00000 0.40795 0.00000 0.00000 0.00000 -0.81590 0.00000 0.00000 -0.81590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 346.072 0.000 0.000 -346.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928982E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928982E-02 :DEN : DENSITY INTEGRALS = -6541.704324 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74711 -0.08486 -0.66225 v5,v5c,v5x -0.74711 -0.08486 -0.66225 :VZERY:v0,v0c,v0x -1.76211 -0.99553 -0.76658 v5,v5c,v5x -1.76211 -0.99553 -0.76658 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252355 -3.4252355 -3.4190956 -3.4187443 -3.4187443 :EIG00006: -3.4176588 -2.4782161 -2.0547895 -2.0547895 -2.0546694 :EIG00011: -2.0546694 -2.0546153 -2.0537497 -2.0533201 -2.0532828 :EIG00016: -2.0524760 -2.0522163 -1.0825151 -1.0825151 -1.0813028 :EIG00021: -0.3961969 -0.2535320 0.0990593 0.2383276 0.2508819 :EIG00026: 0.2508819 0.3007039 0.3412304 0.3412304 0.4095954 :EIG00031: 0.4164842 0.4628550 0.4816517 0.4816517 0.5102965 :EIG00036: 0.6163460 0.6656850 0.6656850 0.7163274 0.7707342 :EIG00041: 0.8424707 0.8547693 0.8591015 0.8877709 0.8877709 :EIG00046: 0.9089609 1.1132830 1.1964745 1.1964745 1.2129930 :EIG00051: 1.2539168 1.2539168 1.4578963 1.4732273 1.4738265 :EIG00056: 1.4738265 1.4877045 1.5586973 1.6444081 1.6869115 :EIG00061: 1.8240316 1.8338623 1.8985585 1.8985585 1.9210913 :EIG00066: 1.9210913 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250882 0.282411 2.00000000 :BAN00027: 27 0.263122 0.309320 2.00000000 :BAN00028: 28 0.294263 0.341230 2.00000000 :BAN00029: 29 0.314115 0.374171 2.00000000 :BAN00030: 30 0.349118 0.414102 2.00000000 :BAN00031: 31 0.353435 0.462979 2.00000000 :BAN00032: 32 0.396148 0.470888 2.00000000 :BAN00033: 33 0.402828 0.484972 1.96465226 :BAN00034: 34 0.427528 0.515478 1.74981195 :BAN00035: 35 0.441577 0.567718 0.27590012 :BAN00036: 36 0.465412 0.631835 0.00963568 :BAN00037: 37 0.528984 0.673246 0.00000000 :BAN00038: 38 0.533916 0.737279 0.00000000 :BAN00039: 39 0.675713 0.800569 0.00000000 :BAN00040: 40 0.728013 0.839278 0.00000000 :BAN00041: 41 0.789189 0.889444 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2224 0.0310 2.1343 4.3332 0.0000 1.2505 1.2982 1.1639 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3981 0.2526 6.1440 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.854213 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.652167 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2857 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777114 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727316968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318558760 Ry :2S 001: 2S -59.244868815 Ry :2PP001: 2P* -50.946869459 Ry :2P 001: 2P -50.029464855 Ry :3S 001: 3S -5.914101536 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.288 0.000 0.000 262.288 :1S 002: 1S -860.156843568 Ry :2S 002: 2S -108.289549763 Ry :2PP002: 2P* -96.646056349 Ry :2P 002: 2P -93.958778360 Ry :3S 002: 3S -13.047660555 Ry :3PP002: 3P* -9.136670064 Ry :3P 002: 3P -8.767658239 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255801228 Ry :2S 003: 2S -29.454324689 Ry :2PP003: 2P* -23.783560080 Ry :2P 003: 2P -23.512491095 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010085 0.000000 14883.059052 14889.069136 :RTO002: 2 39.348700 0.000000 34991.524892 35030.873592 :RTO003: 3 61.081881 0.000000 6037.128665 6098.210547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001762 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000559 :DIS : CHARGE DISTANCE ( 0.0007664 for atom 1 spin 1) 0.0003882 :BIG check (qbig,qrms,qtot) 0.255D-03 0.352D-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 10.01572 DISTAN 0.0001227 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003687 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 1.0058 Expected 0.1632 Next 0.1105 All 0.9990 :INFO : Bounds 0.469D-01 0.200D+00 0.905D+00 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.150 RED 1.006 PRED 0.163 NEXT 0.111 :INFO : DMIXM and Projections 0.469D-01 0.111D+00 :DIRP : |BROYD|= 0.455D-03 |PRATT|= 0.116D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.798D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902340 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.784 0.000 0.000 -83.784 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.784 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.784000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE577:577. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 2.04808 *10**21 V / m**2 V20 TOT/SRF= 1.77369 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02404 0.00000 0.00000 -1.02404 0.00000 0.00000 0.00000 -1.02404 0.00000 0.00000 -1.02404 0.00000 0.00000 0.00000 2.04808 0.00000 0.00000 2.04808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.68182 *10**21 V / m**2 V20 TOT/SRF= 2.32253 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34091 0.00000 0.00000 -1.34091 0.00000 0.00000 0.00000 -1.34091 0.00000 0.00000 -1.34091 0.00000 0.00000 0.00000 2.68182 0.00000 0.00000 2.68182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.81764 *10**21 V / m**2 V20 TOT/SRF= -0.70810 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40882 0.00000 0.00000 0.40882 0.00000 0.00000 0.00000 0.40882 0.00000 0.00000 0.40882 0.00000 0.00000 0.00000 -0.81764 0.00000 0.00000 -0.81764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.037 0.000 0.000 -348.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340377E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340377E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929532E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929532E-02 :DEN : DENSITY INTEGRALS = -6541.706224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74706 -0.08482 -0.66224 v5,v5c,v5x -0.74706 -0.08482 -0.66224 :VZERY:v0,v0c,v0x -1.76210 -0.99553 -0.76657 v5,v5c,v5x -1.76210 -0.99553 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252269 -3.4252269 -3.4190873 -3.4187355 -3.4187355 :EIG00006: -3.4176505 -2.4781584 -2.0547966 -2.0547966 -2.0546765 :EIG00011: -2.0546765 -2.0546224 -2.0537568 -2.0533280 -2.0532907 :EIG00016: -2.0524834 -2.0522237 -1.0824595 -1.0824595 -1.0812487 :EIG00021: -0.3962096 -0.2535460 0.0990641 0.2383203 0.2508741 :EIG00026: 0.2508741 0.3006968 0.3412189 0.3412189 0.4096009 :EIG00031: 0.4164827 0.4628570 0.4816498 0.4816498 0.5102987 :EIG00036: 0.6163764 0.6656952 0.6656952 0.7163283 0.7707361 :EIG00041: 0.8425181 0.8547667 0.8591410 0.8878036 0.8878036 :EIG00046: 0.9089514 1.1132935 1.1964714 1.1964714 1.2130047 :EIG00051: 1.2539156 1.2539156 1.4578960 1.4732197 1.4738331 :EIG00056: 1.4738331 1.4877058 1.5586943 1.6444081 1.6869448 :EIG00061: 1.8240288 1.8338668 1.8985665 1.8985665 1.9210959 :EIG00066: 1.9210959 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250874 0.282411 2.00000000 :BAN00027: 27 0.263114 0.309314 2.00000000 :BAN00028: 28 0.294259 0.341219 2.00000000 :BAN00029: 29 0.314108 0.374167 2.00000000 :BAN00030: 30 0.349110 0.414101 2.00000000 :BAN00031: 31 0.353426 0.462981 2.00000000 :BAN00032: 32 0.396151 0.470897 2.00000000 :BAN00033: 33 0.402827 0.484971 1.96467359 :BAN00034: 34 0.427533 0.515485 1.74981341 :BAN00035: 35 0.441579 0.567723 0.27587652 :BAN00036: 36 0.465416 0.631865 0.00963648 :BAN00037: 37 0.528988 0.673257 0.00000000 :BAN00038: 38 0.533919 0.737281 0.00000000 :BAN00039: 39 0.675717 0.800582 0.00000000 :BAN00040: 40 0.728044 0.839296 0.00000000 :BAN00041: 41 0.789207 0.889475 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2224 0.0310 2.1343 4.3332 0.0000 1.2505 1.2982 1.1639 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2181 0.3981 0.2526 6.1440 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.854015 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691116 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.652857 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279605 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2856 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727057359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318505471 Ry :2S 001: 2S -59.244821111 Ry :2PP001: 2P* -50.946820368 Ry :2P 001: 2P -50.029415900 Ry :3S 001: 3S -5.914090277 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.258 0.000 0.000 263.258 :1S 002: 1S -860.156844622 Ry :2S 002: 2S -108.289553063 Ry :2PP002: 2P* -96.646059265 Ry :2P 002: 2P -93.958781337 Ry :3S 002: 3S -13.047667756 Ry :3PP002: 3P* -9.136677261 Ry :3P 002: 3P -8.767665495 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255720273 Ry :2S 003: 2S -29.454249888 Ry :2PP003: 2P* -23.783484530 Ry :2P 003: 2P -23.512415597 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010290 0.000000 14883.052777 14889.063067 :RTO002: 2 39.348843 0.000000 34991.523435 35030.872278 :RTO003: 3 61.081386 0.000000 6037.128249 6098.209634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299041 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900838 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902340 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001541 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001153 :DIS : CHARGE DISTANCE ( 0.0006517 for atom 1 spin 1) 0.0003454 :BIG check (qbig,qrms,qtot) 0.217D-03 0.302D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01583 DISTAN 0.0001189 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003480 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 0.9568 Expected 0.1105 Next 0.1183 All 0.9444 :INFO : Bounds 0.497D-01 0.200D+00 0.845D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.957 PRED 0.111 NEXT 0.118 :INFO : DMIXM and Projections 0.497D-01 0.118D+00 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.121D-03 ANGLE= 60.2 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.798D-03 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.779 0.000 0.000 -84.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE578:578. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 2.04794 *10**21 V / m**2 V20 TOT/SRF= 1.77357 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02397 0.00000 0.00000 -1.02397 0.00000 0.00000 0.00000 -1.02397 0.00000 0.00000 -1.02397 0.00000 0.00000 0.00000 2.04794 0.00000 0.00000 2.04794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.68148 *10**21 V / m**2 V20 TOT/SRF= 2.32223 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34074 0.00000 0.00000 -1.34074 0.00000 0.00000 0.00000 -1.34074 0.00000 0.00000 -1.34074 0.00000 0.00000 0.00000 2.68148 0.00000 0.00000 2.68148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.81781 *10**21 V / m**2 V20 TOT/SRF= -0.70825 -0.04050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40891 0.00000 0.00000 0.40891 0.00000 0.00000 0.00000 0.40891 0.00000 0.00000 0.40891 0.00000 0.00000 0.00000 -0.81781 0.00000 0.00000 -0.81781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.005 0.000 0.000 -348.005 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148840E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340423E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929684E-02 :DEN : DENSITY INTEGRALS = -6541.706202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74706 -0.08482 -0.66224 v5,v5c,v5x -0.74706 -0.08482 -0.66224 :VZERY:v0,v0c,v0x -1.76210 -0.99553 -0.76657 v5,v5c,v5x -1.76210 -0.99553 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252267 -3.4252267 -3.4190852 -3.4187353 -3.4187353 :EIG00006: -3.4176484 -2.4781604 -2.0547959 -2.0547959 -2.0546759 :EIG00011: -2.0546759 -2.0546217 -2.0537561 -2.0533275 -2.0532901 :EIG00016: -2.0524829 -2.0522231 -1.0824617 -1.0824617 -1.0812503 :EIG00021: -0.3962090 -0.2535454 0.0990645 0.2383212 0.2508753 :EIG00026: 0.2508753 0.3006976 0.3412199 0.3412199 0.4096019 :EIG00031: 0.4164841 0.4628574 0.4816510 0.4816510 0.5102988 :EIG00036: 0.6163747 0.6656952 0.6656952 0.7163285 0.7707364 :EIG00041: 0.8425159 0.8547673 0.8591398 0.8878024 0.8878024 :EIG00046: 0.9089524 1.1132931 1.1964719 1.1964719 1.2130046 :EIG00051: 1.2539158 1.2539158 1.4578965 1.4732199 1.4738330 :EIG00056: 1.4738330 1.4877060 1.5586945 1.6444079 1.6869435 :EIG00061: 1.8240294 1.8338674 1.8985662 1.8985662 1.9210960 :EIG00066: 1.9210960 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250875 0.282411 2.00000000 :BAN00027: 27 0.263115 0.309314 2.00000000 :BAN00028: 28 0.294259 0.341220 2.00000000 :BAN00029: 29 0.314109 0.374168 2.00000000 :BAN00030: 30 0.349111 0.414102 2.00000000 :BAN00031: 31 0.353428 0.462982 2.00000000 :BAN00032: 32 0.396152 0.470897 2.00000000 :BAN00033: 33 0.402828 0.484972 1.96467201 :BAN00034: 34 0.427534 0.515486 1.74981110 :BAN00035: 35 0.441580 0.567723 0.27587924 :BAN00036: 36 0.465416 0.631864 0.00963765 :BAN00037: 37 0.528989 0.673257 0.00000000 :BAN00038: 38 0.533920 0.737282 0.00000000 :BAN00039: 39 0.675717 0.800582 0.00000000 :BAN00040: 40 0.728043 0.839295 0.00000000 :BAN00041: 41 0.789206 0.889474 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2224 0.0310 2.1343 4.3332 0.0000 1.2505 1.2983 1.1639 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2181 0.3981 0.2526 6.1440 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.854651 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.652857 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279611 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2856 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727026528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318509507 Ry :2S 001: 2S -59.244823647 Ry :2PP001: 2P* -50.946823133 Ry :2P 001: 2P -50.029418644 Ry :3S 001: 3S -5.914089557 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.239 0.000 0.000 263.239 :1S 002: 1S -860.156843694 Ry :2S 002: 2S -108.289552199 Ry :2PP002: 2P* -96.646058386 Ry :2P 002: 2P -93.958780459 Ry :3S 002: 3S -13.047667111 Ry :3PP002: 3P* -9.136676620 Ry :3P 002: 3P -8.767664859 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255722501 Ry :2S 003: 2S -29.454252076 Ry :2PP003: 2P* -23.783486722 Ry :2P 003: 2P -23.512417789 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010275 0.000000 14883.053165 14889.063440 :RTO002: 2 39.348835 0.000000 34991.523493 35030.872328 :RTO003: 3 61.081403 0.000000 6037.128269 6098.209672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1298939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001111 :DIS : CHARGE DISTANCE ( 0.0006484 for atom 1 spin 1) 0.0003428 :BIG check (qbig,qrms,qtot) 0.216D-03 0.300D-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 10.01584 DISTAN 0.0001179 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003459 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.9927 Expected 0.1183 Next 0.1193 All 0.9940 :INFO : Bounds 0.500D-01 0.200D+00 0.838D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.993 PRED 0.118 NEXT 0.119 :INFO : DMIXM and Projections 0.500D-01 0.119D+00 :DIRP : |BROYD|= 0.250D-04 |PRATT|= 0.122D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.963D-04 |PRATT|= 0.799D-03 ANGLE= 121.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.766 0.000 0.000 -84.766 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.766 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.766000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE579:579. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 2.04813 *10**21 V / m**2 V20 TOT/SRF= 1.77373 -0.02468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02407 0.00000 0.00000 -1.02407 0.00000 0.00000 0.00000 -1.02407 0.00000 0.00000 -1.02407 0.00000 0.00000 0.00000 2.04813 0.00000 0.00000 2.04813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.68166 *10**21 V / m**2 V20 TOT/SRF= 2.32238 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34083 0.00000 0.00000 -1.34083 0.00000 0.00000 0.00000 -1.34083 0.00000 0.00000 -1.34083 0.00000 0.00000 0.00000 2.68166 0.00000 0.00000 2.68166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.81771 *10**21 V / m**2 V20 TOT/SRF= -0.70816 -0.04049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40886 0.00000 0.00000 0.40886 0.00000 0.00000 0.00000 0.40886 0.00000 0.00000 0.40886 0.00000 0.00000 0.00000 -0.81771 0.00000 0.00000 -0.81771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.029 0.000 0.000 -348.029 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148679E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148679E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340378E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340378E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929608E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929608E-02 :DEN : DENSITY INTEGRALS = -6541.706209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99553 -0.99553 :VZERO:v0,v0c,v0x -0.74706 -0.08482 -0.66224 v5,v5c,v5x -0.74706 -0.08482 -0.66224 :VZERY:v0,v0c,v0x -1.76210 -0.99553 -0.76657 v5,v5c,v5x -1.76210 -0.99553 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252266 -3.4252266 -3.4190871 -3.4187352 -3.4187352 :EIG00006: -3.4176502 -2.4781593 -2.0547963 -2.0547963 -2.0546762 :EIG00011: -2.0546762 -2.0546220 -2.0537565 -2.0533278 -2.0532904 :EIG00016: -2.0524832 -2.0522235 -1.0824605 -1.0824605 -1.0812495 :EIG00021: -0.3962093 -0.2535457 0.0990643 0.2383209 0.2508745 :EIG00026: 0.2508745 0.3006974 0.3412193 0.3412193 0.4096010 :EIG00031: 0.4164830 0.4628574 0.4816502 0.4816502 0.5102990 :EIG00036: 0.6163757 0.6656951 0.6656951 0.7163283 0.7707363 :EIG00041: 0.8425171 0.8547670 0.8591404 0.8878030 0.8878030 :EIG00046: 0.9089517 1.1132933 1.1964717 1.1964717 1.2130046 :EIG00051: 1.2539157 1.2539157 1.4578962 1.4732198 1.4738330 :EIG00056: 1.4738330 1.4877059 1.5586944 1.6444081 1.6869443 :EIG00061: 1.8240289 1.8338669 1.8985664 1.8985664 1.9210959 :EIG00066: 1.9210959 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250875 0.282411 2.00000000 :BAN00027: 27 0.263115 0.309314 2.00000000 :BAN00028: 28 0.294259 0.341219 2.00000000 :BAN00029: 29 0.314109 0.374167 2.00000000 :BAN00030: 30 0.349111 0.414101 2.00000000 :BAN00031: 31 0.353427 0.462982 2.00000000 :BAN00032: 32 0.396151 0.470897 2.00000000 :BAN00033: 33 0.402827 0.484971 1.96467291 :BAN00034: 34 0.427533 0.515485 1.74981327 :BAN00035: 35 0.441579 0.567723 0.27587720 :BAN00036: 36 0.465416 0.631864 0.00963662 :BAN00037: 37 0.528988 0.673257 0.00000000 :BAN00038: 38 0.533919 0.737282 0.00000000 :BAN00039: 39 0.675717 0.800582 0.00000000 :BAN00040: 40 0.728043 0.839296 0.00000000 :BAN00041: 41 0.789207 0.889475 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2224 0.0310 2.1343 4.3332 0.0000 1.2505 1.2982 1.1639 2.5097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2181 0.3981 0.2526 6.1440 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 1.854011 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691116 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.652862 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279608 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2856 0.3342 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777018 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727045890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318507557 Ry :2S 001: 2S -59.244822502 Ry :2PP001: 2P* -50.946821868 Ry :2P 001: 2P -50.029417390 Ry :3S 001: 3S -5.914090053 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.258 0.000 0.000 263.258 :1S 002: 1S -860.156844214 Ry :2S 002: 2S -108.289552657 Ry :2PP002: 2P* -96.646058854 Ry :2P 002: 2P -93.958780925 Ry :3S 002: 3S -13.047667482 Ry :3PP002: 3P* -9.136676989 Ry :3P 002: 3P -8.767665226 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255720841 Ry :2S 003: 2S -29.454250685 Ry :2PP003: 2P* -23.783485302 Ry :2P 003: 2P -23.512416371 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010283 0.000000 14883.053230 14889.063513 :RTO002: 2 39.348841 0.000000 34991.523526 35030.872366 :RTO003: 3 61.081393 0.000000 6037.128271 6098.209663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0765053 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1299003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001536 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001135 :DIS : CHARGE DISTANCE ( 0.0006510 for atom 1 spin 1) 0.0003445 :BIG check (qbig,qrms,qtot) 0.217D-03 0.301D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01583 DISTAN 0.0001184 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003478 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 1.0048 Expected 0.1193 Next 0.0668 All 1.0053 :INFO : Bounds 0.497D-01 0.200D+00 0.150D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.294 RED 1.005 PRED 0.119 NEXT 0.067 :INFO : DMIXM and Projections 0.497D-01 0.668D-01 :DIRP : |BROYD|= 0.721D-03 |PRATT|= 0.123D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.277D-02 |PRATT|= 0.799D-03 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.771 0.000 0.000 -84.771 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.771 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE580:580. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 2.02029 *10**21 V / m**2 V20 TOT/SRF= 1.74962 -0.02478 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01014 0.00000 0.00000 -1.01014 0.00000 0.00000 0.00000 -1.01014 0.00000 0.00000 -1.01014 0.00000 0.00000 0.00000 2.02029 0.00000 0.00000 2.02029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.67495 *10**21 V / m**2 V20 TOT/SRF= 2.31658 0.00773 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.33748 0.00000 0.00000 -1.33748 0.00000 0.00000 0.00000 -1.33748 0.00000 0.00000 -1.33748 0.00000 0.00000 0.00000 2.67495 0.00000 0.00000 2.67495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82084 *10**21 V / m**2 V20 TOT/SRF= -0.71087 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41042 0.00000 0.00000 0.41042 0.00000 0.00000 0.00000 0.41042 0.00000 0.00000 0.41042 0.00000 0.00000 0.00000 -0.82084 0.00000 0.00000 -0.82084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.026 0.000 0.000 -348.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932321E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5932321E-02 :DEN : DENSITY INTEGRALS = -6541.707298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74707 -0.08484 -0.66223 v5,v5c,v5x -0.74707 -0.08484 -0.66223 :VZERY:v0,v0c,v0x -1.76208 -0.99551 -0.76657 v5,v5c,v5x -1.76208 -0.99551 -0.76657 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252448 -3.4252448 -3.4189655 -3.4187533 -3.4187533 :EIG00006: -3.4175285 -2.4781724 -2.0547950 -2.0547950 -2.0546749 :EIG00011: -2.0546749 -2.0546204 -2.0537548 -2.0533273 -2.0532900 :EIG00016: -2.0524830 -2.0522232 -1.0824741 -1.0824741 -1.0812578 :EIG00021: -0.3962055 -0.2535404 0.0990694 0.2383034 0.2509042 :EIG00026: 0.2509042 0.3006629 0.3412384 0.3412384 0.4096622 :EIG00031: 0.4165553 0.4628248 0.4816830 0.4816830 0.5102594 :EIG00036: 0.6163780 0.6657188 0.6657188 0.7163343 0.7707346 :EIG00041: 0.8425073 0.8547649 0.8591401 0.8877963 0.8877963 :EIG00046: 0.9089814 1.1133087 1.1964665 1.1964665 1.2130097 :EIG00051: 1.2539149 1.2539149 1.4579084 1.4732238 1.4738416 :EIG00056: 1.4738416 1.4877048 1.5586899 1.6444101 1.6869505 :EIG00061: 1.8240460 1.8338699 1.8985599 1.8985599 1.9211028 :EIG00066: 1.9211028 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250904 0.282408 2.00000000 :BAN00027: 27 0.263102 0.309285 2.00000000 :BAN00028: 28 0.294262 0.341238 2.00000000 :BAN00029: 29 0.314102 0.374160 2.00000000 :BAN00030: 30 0.349116 0.414170 2.00000000 :BAN00031: 31 0.353456 0.462949 2.00000000 :BAN00032: 32 0.396166 0.470897 2.00000000 :BAN00033: 33 0.402855 0.485006 1.96467504 :BAN00034: 34 0.427575 0.515526 1.74965620 :BAN00035: 35 0.441626 0.567742 0.27595608 :BAN00036: 36 0.465420 0.631872 0.00971268 :BAN00037: 37 0.529002 0.673280 0.00000000 :BAN00038: 38 0.533931 0.737276 0.00000000 :BAN00039: 39 0.675719 0.800594 0.00000000 :BAN00040: 40 0.728042 0.839292 0.00000000 :BAN00041: 41 0.789212 0.889472 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97386 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56681 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2222 0.0310 2.1343 4.3332 0.0000 1.2502 1.2987 1.1642 2.5091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3059 0.2181 0.3981 0.2526 6.1438 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.898524 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5002 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.653302 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279676 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2389 0.1000 0.2645 0.2857 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.777359 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726410106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318438903 Ry :2S 001: 2S -59.244767503 Ry :2PP001: 2P* -50.946764697 Ry :2P 001: 2P -50.029360413 Ry :3S 001: 3S -5.914059954 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.248 0.000 0.000 263.248 :1S 002: 1S -860.156866916 Ry :2S 002: 2S -108.289569714 Ry :2PP002: 2P* -96.646077065 Ry :2P 002: 2P -93.958798965 Ry :3S 002: 3S -13.047667057 Ry :3PP002: 3P* -9.136676482 Ry :3P 002: 3P -8.767664421 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255780937 Ry :2S 003: 2S -29.454288209 Ry :2PP003: 2P* -23.783525307 Ry :2P 003: 2P -23.512456220 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010292 0.000000 14883.060507 14889.070799 :RTO002: 2 39.348618 0.000000 34991.525269 35030.873887 :RTO003: 3 61.081653 0.000000 6037.129210 6098.210863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1297347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001449 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000629 :DIS : CHARGE DISTANCE ( 0.0004540 for atom 1 spin 1) 0.0002522 :BIG check (qbig,qrms,qtot) 0.151D-03 0.214D-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 10.01605 DISTAN 0.0000822 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0002474 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.7028 Expected 0.0668 Next 0.1862 All 0.7109 :INFO : Bounds 0.699D-01 0.200D+00 0.537D+00 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 4.921 RED 0.703 PRED 0.067 NEXT 0.186 :INFO : DMIXM and Projections 0.699D-01 0.186D+00 :DIRP : |BROYD|= 0.169D-02 |PRATT|= 0.138D-03 ANGLE= 47.3 DEGREES :DIRB : |BROYD|= 0.667D-02 |PRATT|= 0.802D-03 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902899 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.778 0.000 0.000 -84.778 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.778 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.778000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE581:581. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95516 *10**21 V / m**2 V20 TOT/SRF= 1.69322 -0.02496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97758 0.00000 0.00000 -0.97758 0.00000 0.00000 0.00000 -0.97758 0.00000 0.00000 -0.97758 0.00000 0.00000 0.00000 1.95516 0.00000 0.00000 1.95516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65857 *10**21 V / m**2 V20 TOT/SRF= 2.30239 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32929 0.00000 0.00000 -1.32929 0.00000 0.00000 0.00000 -1.32929 0.00000 0.00000 -1.32929 0.00000 0.00000 0.00000 2.65857 0.00000 0.00000 2.65857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82764 *10**21 V / m**2 V20 TOT/SRF= -0.71676 -0.04067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41382 0.00000 0.00000 0.41382 0.00000 0.00000 0.00000 0.41382 0.00000 0.00000 0.41382 0.00000 0.00000 0.00000 -0.82764 0.00000 0.00000 -0.82764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.646 0.000 0.000 -347.646 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341526E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937685E-02 :DEN : DENSITY INTEGRALS = -6541.710057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74709 -0.08490 -0.66219 v5,v5c,v5x -0.74709 -0.08490 -0.66219 :VZERY:v0,v0c,v0x -1.76202 -0.99545 -0.76657 v5,v5c,v5x -1.76202 -0.99545 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252868 -3.4252868 -3.4187952 -3.4187952 -3.4186740 :EIG00006: -3.4172366 -2.4781959 -2.0547967 -2.0547967 -2.0546767 :EIG00011: -2.0546767 -2.0546215 -2.0537559 -2.0533312 -2.0532938 :EIG00016: -2.0524869 -2.0522272 -1.0825006 -1.0825006 -1.0812687 :EIG00021: -0.3961993 -0.2535319 0.0990798 0.2382640 0.2509749 :EIG00026: 0.2509749 0.3005844 0.3412833 0.3412833 0.4098064 :EIG00031: 0.4167268 0.4627488 0.4817626 0.4817626 0.5101675 :EIG00036: 0.6163788 0.6657716 0.6657716 0.7163483 0.7707264 :EIG00041: 0.8424862 0.8547610 0.8591417 0.8877849 0.8877849 :EIG00046: 0.9090518 1.1133448 1.1964536 1.1964536 1.2130181 :EIG00051: 1.2539124 1.2539124 1.4579361 1.4732310 1.4738610 :EIG00056: 1.4738610 1.4877022 1.5586794 1.6444117 1.6869613 :EIG00061: 1.8240883 1.8338827 1.8985442 1.8985442 1.9211215 :EIG00066: 1.9211215 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250975 0.282399 2.00000000 :BAN00027: 27 0.263072 0.309220 2.00000000 :BAN00028: 28 0.294267 0.341283 2.00000000 :BAN00029: 29 0.314093 0.374147 2.00000000 :BAN00030: 30 0.349131 0.414335 2.00000000 :BAN00031: 31 0.353530 0.462873 2.00000000 :BAN00032: 32 0.396200 0.470897 2.00000000 :BAN00033: 33 0.402923 0.485090 1.96467055 :BAN00034: 34 0.427674 0.515619 1.74928382 :BAN00035: 35 0.441739 0.567785 0.27614369 :BAN00036: 36 0.465426 0.631888 0.00990194 :BAN00037: 37 0.529037 0.673333 0.00000000 :BAN00038: 38 0.533962 0.737260 0.00000000 :BAN00039: 39 0.675720 0.800625 0.00000000 :BAN00040: 40 0.728036 0.839282 0.00000000 :BAN00041: 41 0.789221 0.889467 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2218 0.0310 2.1342 4.3333 0.0000 1.2494 1.2997 1.1648 2.5078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3981 0.2526 6.1434 0.3934 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.004903 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691223 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4924 1.0201 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2788 1.5003 0.2531 0.0645 0.3721 0.0102 0.3959 :VZZ002: EFG INSIDE SPHERE 2 = 2.653804 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2390 0.1000 0.2645 0.2858 0.3343 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.777999 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724921852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9802827347 = 26.2740415613 sum_i Sigma_oo(i)*n(i)/2= 82.5479216733 *n/2= 82.503750575 :EORB -0.664937566362 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318269455 Ry :2S 001: 2S -59.244631889 Ry :2PP001: 2P* -50.946623698 Ry :2P 001: 2P -50.029219901 Ry :3S 001: 3S -5.913986935 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.874 0.000 0.000 262.874 :1S 002: 1S -860.156916136 Ry :2S 002: 2S -108.289608503 Ry :2PP002: 2P* -96.646118087 Ry :2P 002: 2P -93.958839669 Ry :3S 002: 3S -13.047670644 Ry :3PP002: 3P* -9.136679896 Ry :3P 002: 3P -8.767667233 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255913341 Ry :2S 003: 2S -29.454365683 Ry :2PP003: 2P* -23.783608802 Ry :2P 003: 2P -23.512539340 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010271 0.000000 14883.067684 14889.077955 :RTO002: 2 39.348258 0.000000 34991.527128 35030.875386 :RTO003: 3 61.082197 0.000000 6037.130781 6098.212977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811587 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902899 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000941 :DIS : CHARGE DISTANCE ( 0.0001235 for atom 2 spin 1) 0.0001090 :BIG check (qbig,qrms,qtot) 0.412D-04 0.776D-04 0.109D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01653 DISTAN 0.0000349 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0000368 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.3183 Expected 0.1862 Next 0.9215 All 0.1621 :INFO : Bounds 0.140D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.607 RED 0.318 PRED 0.186 NEXT 0.921 :INFO : DMIXM and Projections 0.109D+00 0.921D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.850D-04 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.281D-03 |PRATT|= 0.201D-03 ANGLE= 9.7 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811607 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.985685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.772 0.000 0.000 -84.772 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.772 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.772000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE582:582. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.95356 *10**21 V / m**2 V20 TOT/SRF= 1.69183 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97678 0.00000 0.00000 -0.97678 0.00000 0.00000 0.00000 -0.97678 0.00000 0.00000 -0.97678 0.00000 0.00000 0.00000 1.95356 0.00000 0.00000 1.95356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65702 *10**21 V / m**2 V20 TOT/SRF= 2.30104 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32851 0.00000 0.00000 -1.32851 0.00000 0.00000 0.00000 -1.32851 0.00000 0.00000 -1.32851 0.00000 0.00000 0.00000 2.65702 0.00000 0.00000 2.65702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82693 *10**21 V / m**2 V20 TOT/SRF= -0.71615 -0.04066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41347 0.00000 0.00000 0.41347 0.00000 0.00000 0.00000 0.41347 0.00000 0.00000 0.41347 0.00000 0.00000 0.00000 -0.82693 0.00000 0.00000 -0.82693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.480 0.000 0.000 -347.480 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937100E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937100E-02 :DEN : DENSITY INTEGRALS = -6541.710053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76202 -0.99545 -0.76657 v5,v5c,v5x -1.76202 -0.99545 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252895 -3.4252895 -3.4187980 -3.4187980 -3.4186737 :EIG00006: -3.4172363 -2.4781861 -2.0547994 -2.0547994 -2.0546793 :EIG00011: -2.0546793 -2.0546239 -2.0537583 -2.0533349 -2.0532975 :EIG00016: -2.0524906 -2.0522309 -1.0824917 -1.0824917 -1.0812603 :EIG00021: -0.3962016 -0.2535351 0.0990786 0.2382641 0.2509740 :EIG00026: 0.2509740 0.3005840 0.3412820 0.3412820 0.4098058 :EIG00031: 0.4167268 0.4627472 0.4817623 0.4817623 0.5101656 :EIG00036: 0.6163785 0.6657680 0.6657680 0.7163481 0.7707232 :EIG00041: 0.8424906 0.8547605 0.8591444 0.8877899 0.8877899 :EIG00046: 0.9090517 1.1133467 1.1964525 1.1964525 1.2130159 :EIG00051: 1.2539122 1.2539122 1.4579374 1.4732289 1.4738596 :EIG00056: 1.4738596 1.4877022 1.5586786 1.6444107 1.6869622 :EIG00061: 1.8240895 1.8338857 1.8985450 1.8985450 1.9211238 :EIG00066: 1.9211238 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250974 0.282397 2.00000000 :BAN00027: 27 0.263072 0.309219 2.00000000 :BAN00028: 28 0.294265 0.341282 2.00000000 :BAN00029: 29 0.314092 0.374147 2.00000000 :BAN00030: 30 0.349131 0.414335 2.00000000 :BAN00031: 31 0.353531 0.462871 2.00000000 :BAN00032: 32 0.396199 0.470896 2.00000000 :BAN00033: 33 0.402924 0.485089 1.96466653 :BAN00034: 34 0.427673 0.515617 1.74928276 :BAN00035: 35 0.441739 0.567783 0.27614455 :BAN00036: 36 0.465423 0.631888 0.00990617 :BAN00037: 37 0.529035 0.673330 0.00000000 :BAN00038: 38 0.533961 0.737258 0.00000000 :BAN00039: 39 0.675718 0.800627 0.00000000 :BAN00040: 40 0.728037 0.839282 0.00000000 :BAN00041: 41 0.789220 0.889471 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2440 1.2965 1.1714 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1437 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.210875 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.636856 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279789 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2858 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777370 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725360065 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318287896 Ry :2S 001: 2S -59.244644141 Ry :2PP001: 2P* -50.946636882 Ry :2P 001: 2P -50.029233001 Ry :3S 001: 3S -5.913989102 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.817 0.000 0.000 262.817 :1S 002: 1S -860.156907671 Ry :2S 002: 2S -108.289602667 Ry :2PP002: 2P* -96.646111689 Ry :2P 002: 2P -93.958833345 Ry :3S 002: 3S -13.047673372 Ry :3PP002: 3P* -9.136682674 Ry :3P 002: 3P -8.767670162 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255883605 Ry :2S 003: 2S -29.454343610 Ry :2PP003: 2P* -23.783585837 Ry :2P 003: 2P -23.512516433 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007923 0.000000 14883.068262 14889.076185 :RTO002: 2 39.349111 0.000000 34991.527203 35030.876314 :RTO003: 3 61.082021 0.000000 6037.130626 6098.212648 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901131 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811607 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001782 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0001782 for atom 2 spin 1) 0.0001466 :BIG check (qbig,qrms,qtot) 0.594D-04 0.108D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01646 DISTAN 0.0002501 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0005198 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 11.1877 Expected 0.9215 Next 0.0733 All 13.1304 :INFO : Bounds 0.543D-01 0.200D+00 0.136D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.634 RED 11.188 PRED 0.921 NEXT 0.073 :INFO : DMIXM and Projections 0.543D-01 0.733D-01 :DIRP : |BROYD|= 0.632D-04 |PRATT|= 0.306D-03 ANGLE= 64.2 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.132D-02 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.663 0.000 0.000 -84.663 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.663 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.663000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE583:583. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.95619 *10**21 V / m**2 V20 TOT/SRF= 1.69411 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97809 0.00000 0.00000 -0.97809 0.00000 0.00000 0.00000 -0.97809 0.00000 0.00000 -0.97809 0.00000 0.00000 0.00000 1.95619 0.00000 0.00000 1.95619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.65816 *10**21 V / m**2 V20 TOT/SRF= 2.30204 0.00774 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32908 0.00000 0.00000 -1.32908 0.00000 0.00000 0.00000 -1.32908 0.00000 0.00000 -1.32908 0.00000 0.00000 0.00000 2.65816 0.00000 0.00000 2.65816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82716 *10**21 V / m**2 V20 TOT/SRF= -0.71635 -0.04066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41358 0.00000 0.00000 0.41358 0.00000 0.00000 0.00000 0.41358 0.00000 0.00000 0.41358 0.00000 0.00000 0.00000 -0.82716 0.00000 0.00000 -0.82716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.569 0.000 0.000 -347.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937332E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937332E-02 :DEN : DENSITY INTEGRALS = -6541.710036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99545 -0.76657 v5,v5c,v5x -1.76203 -0.99545 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252850 -3.4252850 -3.4187934 -3.4187934 -3.4186805 :EIG00006: -3.4172431 -2.4781922 -2.0547981 -2.0547981 -2.0546780 :EIG00011: -2.0546780 -2.0546227 -2.0537572 -2.0533330 -2.0532956 :EIG00016: -2.0524887 -2.0522290 -1.0824972 -1.0824972 -1.0812659 :EIG00021: -0.3962003 -0.2535333 0.0990791 0.2382661 0.2509735 :EIG00026: 0.2509735 0.3005880 0.3412822 0.3412822 0.4098031 :EIG00031: 0.4167233 0.4627519 0.4817613 0.4817613 0.5101711 :EIG00036: 0.6163781 0.6657690 0.6657690 0.7163478 0.7707255 :EIG00041: 0.8424877 0.8547615 0.8591421 0.8877867 0.8877867 :EIG00046: 0.9090504 1.1133444 1.1964537 1.1964537 1.2130169 :EIG00051: 1.2539125 1.2539125 1.4579360 1.4732300 1.4738600 :EIG00056: 1.4738600 1.4877023 1.5586799 1.6444114 1.6869609 :EIG00061: 1.8240877 1.8338836 1.8985449 1.8985449 1.9211220 :EIG00066: 1.9211220 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250973 0.282399 2.00000000 :BAN00027: 27 0.263074 0.309223 2.00000000 :BAN00028: 28 0.294267 0.341282 2.00000000 :BAN00029: 29 0.314094 0.374149 2.00000000 :BAN00030: 30 0.349132 0.414332 2.00000000 :BAN00031: 31 0.353529 0.462876 2.00000000 :BAN00032: 32 0.396200 0.470897 2.00000000 :BAN00033: 33 0.402923 0.485088 1.96466594 :BAN00034: 34 0.427672 0.515616 1.74928870 :BAN00035: 35 0.441738 0.567784 0.27613560 :BAN00036: 36 0.465425 0.631887 0.00989959 :BAN00037: 37 0.529037 0.673330 0.00000000 :BAN00038: 38 0.533962 0.737260 0.00000000 :BAN00039: 39 0.675720 0.800625 0.00000000 :BAN00040: 40 0.728036 0.839282 0.00000000 :BAN00041: 41 0.789220 0.889468 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130365 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2441 1.2965 1.1714 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1437 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.207396 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9530 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.636728 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2858 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777376 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000001 :SUM : SUM OF EIGENVALUES = -86.725347113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318278829 Ry :2S 001: 2S -59.244638298 Ry :2PP001: 2P* -50.946630568 Ry :2P 001: 2P -50.029226729 Ry :3S 001: 3S -5.913988152 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.859 0.000 0.000 262.859 :1S 002: 1S -860.156911853 Ry :2S 002: 2S -108.289605482 Ry :2PP002: 2P* -96.646114787 Ry :2P 002: 2P -93.958836405 Ry :3S 002: 3S -13.047672024 Ry :3PP002: 3P* -9.136681301 Ry :3P 002: 3P -8.767668715 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255898556 Ry :2S 003: 2S -29.454355546 Ry :2PP003: 2P* -23.783598133 Ry :2P 003: 2P -23.512528705 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007942 0.000000 14883.068206 14889.076147 :RTO002: 2 39.349045 0.000000 34991.527231 35030.876276 :RTO003: 3 61.082094 0.000000 6037.130703 6098.212797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901052 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99609 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0001942 for atom 2 spin 1) 0.0001591 :BIG check (qbig,qrms,qtot) 0.647D-04 0.116D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01649 DISTAN 0.0002487 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0005146 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.9922 Expected 0.0733 Next 0.0376 All 0.9901 :INFO : Bounds 0.548D-01 0.200D+00 0.266D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.634 RED 0.992 PRED 0.073 NEXT 0.038 :INFO : DMIXM and Projections 0.548D-01 0.376D-01 :DIRP : |BROYD|= 0.304D-03 |PRATT|= 0.308D-03 ANGLE= 105.6 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.132D-02 ANGLE= 136.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902519 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.710 0.000 0.000 -84.710 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.710 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.710000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE584:584. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.94875 *10**21 V / m**2 V20 TOT/SRF= 1.68767 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97438 0.00000 0.00000 -0.97438 0.00000 0.00000 0.00000 -0.97438 0.00000 0.00000 -0.97438 0.00000 0.00000 0.00000 1.94875 0.00000 0.00000 1.94875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65393 *10**21 V / m**2 V20 TOT/SRF= 2.29837 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32696 0.00000 0.00000 -1.32696 0.00000 0.00000 0.00000 -1.32696 0.00000 0.00000 -1.32696 0.00000 0.00000 0.00000 2.65393 0.00000 0.00000 2.65393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82562 *10**21 V / m**2 V20 TOT/SRF= -0.71501 -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 0.41281 0.00000 0.00000 0.41281 0.00000 0.00000 0.00000 0.41281 0.00000 0.00000 0.41281 0.00000 0.00000 0.00000 -0.82562 0.00000 0.00000 -0.82562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.361 0.000 0.000 -347.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341325E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341325E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935808E-02 :DEN : DENSITY INTEGRALS = -6541.710144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66220 v5,v5c,v5x -0.74709 -0.08488 -0.66220 :VZERY:v0,v0c,v0x -1.76202 -0.99544 -0.76658 v5,v5c,v5x -1.76202 -0.99544 -0.76658 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253025 -3.4253025 -3.4188110 -3.4188110 -3.4186670 :EIG00006: -3.4172296 -2.4781573 -2.0548043 -2.0548043 -2.0546842 :EIG00011: -2.0546842 -2.0546281 -2.0537625 -2.0533418 -2.0533044 :EIG00016: -2.0524975 -2.0522378 -1.0824651 -1.0824651 -1.0812346 :EIG00021: -0.3962082 -0.2535434 0.0990766 0.2382589 0.2509704 :EIG00026: 0.2509704 0.3005737 0.3412772 0.3412772 0.4098071 :EIG00031: 0.4167287 0.4627356 0.4817607 0.4817607 0.5101516 :EIG00036: 0.6163827 0.6657620 0.6657620 0.7163485 0.7707157 :EIG00041: 0.8425068 0.8547572 0.8591563 0.8878050 0.8878050 :EIG00046: 0.9090510 1.1133533 1.1964486 1.1964486 1.2130127 :EIG00051: 1.2539111 1.2539111 1.4579405 1.4732232 1.4738575 :EIG00056: 1.4738575 1.4877022 1.5586742 1.6444080 1.6869691 :EIG00061: 1.8240931 1.8338931 1.8985471 1.8985471 1.9211293 :EIG00066: 1.9211293 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250970 0.282390 2.00000000 :BAN00027: 27 0.263067 0.309210 2.00000000 :BAN00028: 28 0.294259 0.341277 2.00000000 :BAN00029: 29 0.314085 0.374139 2.00000000 :BAN00030: 30 0.349128 0.414337 2.00000000 :BAN00031: 31 0.353531 0.462859 2.00000000 :BAN00032: 32 0.396194 0.470893 2.00000000 :BAN00033: 33 0.402921 0.485087 1.96466579 :BAN00034: 34 0.427671 0.515613 1.74926903 :BAN00035: 35 0.441737 0.567778 0.27615109 :BAN00036: 36 0.465417 0.631893 0.00991410 :BAN00037: 37 0.529030 0.673325 0.00000000 :BAN00038: 38 0.533955 0.737252 0.00000000 :BAN00039: 39 0.675712 0.800632 0.00000000 :BAN00040: 40 0.728043 0.839284 0.00000000 :BAN00041: 41 0.789221 0.889483 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2440 1.2966 1.1715 2.5099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1437 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.216726 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.637381 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279753 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2857 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777267 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725465671 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318327920 Ry :2S 001: 2S -59.244669968 Ry :2PP001: 2P* -50.946664749 Ry :2P 001: 2P -50.029260684 Ry :3S 001: 3S -5.913996127 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.778 0.000 0.000 262.778 :1S 002: 1S -860.156888082 Ry :2S 002: 2S -108.289589192 Ry :2PP002: 2P* -96.646096959 Ry :2P 002: 2P -93.958818786 Ry :3S 002: 3S -13.047678259 Ry :3PP002: 3P* -9.136687669 Ry :3P 002: 3P -8.767675478 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255812855 Ry :2S 003: 2S -29.454288201 Ry :2PP003: 2P* -23.783528636 Ry :2P 003: 2P -23.512459349 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007876 0.000000 14883.066980 14889.074855 :RTO002: 2 39.349390 0.000000 34991.526770 35030.876159 :RTO003: 3 61.081677 0.000000 6037.130162 6098.211839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797532 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902519 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0001493 for atom 1 spin 1) 0.0001156 :BIG check (qbig,qrms,qtot) 0.498D-04 0.867D-04 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01632 DISTAN 0.0002532 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0005349 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 1.0289 Expected 0.0376 Next 0.0346 All 1.0385 :INFO : Bounds 0.528D-01 0.200D+00 0.289D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.551 RED 1.029 PRED 0.038 NEXT 0.035 :INFO : DMIXM and Projections 0.528D-01 0.346D-01 :DIRP : |BROYD|= 0.467D-04 |PRATT|= 0.296D-03 ANGLE= 138.2 DEGREES :DIRB : |BROYD|= 0.202D-03 |PRATT|= 0.132D-02 ANGLE= 158.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.583 0.000 0.000 -84.583 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.583 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE585:585. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.94828 *10**21 V / m**2 V20 TOT/SRF= 1.68726 -0.02493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97414 0.00000 0.00000 -0.97414 0.00000 0.00000 0.00000 -0.97414 0.00000 0.00000 -0.97414 0.00000 0.00000 0.00000 1.94828 0.00000 0.00000 1.94828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65388 *10**21 V / m**2 V20 TOT/SRF= 2.29833 0.00770 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32694 0.00000 0.00000 -1.32694 0.00000 0.00000 0.00000 -1.32694 0.00000 0.00000 -1.32694 0.00000 0.00000 0.00000 2.65388 0.00000 0.00000 2.65388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82543 *10**21 V / m**2 V20 TOT/SRF= -0.71484 -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 0.41272 0.00000 0.00000 0.41272 0.00000 0.00000 0.00000 0.41272 0.00000 0.00000 0.41272 0.00000 0.00000 0.00000 -0.82543 0.00000 0.00000 -0.82543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.397 0.000 0.000 -347.397 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935645E-02 :DEN : DENSITY INTEGRALS = -6541.710219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99544 -0.99544 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99544 -0.76658 v5,v5c,v5x -1.76202 -0.99544 -0.76658 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253031 -3.4253031 -3.4188116 -3.4188116 -3.4186649 :EIG00006: -3.4172275 -2.4781560 -2.0548039 -2.0548039 -2.0546838 :EIG00011: -2.0546838 -2.0546277 -2.0537621 -2.0533416 -2.0533042 :EIG00016: -2.0524973 -2.0522376 -1.0824638 -1.0824638 -1.0812336 :EIG00021: -0.3962085 -0.2535438 0.0990768 0.2382584 0.2509704 :EIG00026: 0.2509704 0.3005725 0.3412769 0.3412769 0.4098082 :EIG00031: 0.4167298 0.4627349 0.4817608 0.4817608 0.5101504 :EIG00036: 0.6163833 0.6657624 0.6657624 0.7163484 0.7707157 :EIG00041: 0.8425080 0.8547570 0.8591569 0.8878056 0.8878056 :EIG00046: 0.9090511 1.1133537 1.1964483 1.1964483 1.2130130 :EIG00051: 1.2539110 1.2539110 1.4579406 1.4732227 1.4738575 :EIG00056: 1.4738575 1.4877022 1.5586735 1.6444079 1.6869696 :EIG00061: 1.8240932 1.8338933 1.8985471 1.8985471 1.9211293 :EIG00066: 1.9211293 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250970 0.282390 2.00000000 :BAN00027: 27 0.263067 0.309208 2.00000000 :BAN00028: 28 0.294259 0.341277 2.00000000 :BAN00029: 29 0.314084 0.374138 2.00000000 :BAN00030: 30 0.349127 0.414338 2.00000000 :BAN00031: 31 0.353531 0.462859 2.00000000 :BAN00032: 32 0.396194 0.470893 2.00000000 :BAN00033: 33 0.402922 0.485087 1.96466693 :BAN00034: 34 0.427671 0.515614 1.74926639 :BAN00035: 35 0.441738 0.567778 0.27615193 :BAN00036: 36 0.465417 0.631893 0.00991476 :BAN00037: 37 0.529030 0.673325 0.00000000 :BAN00038: 38 0.533955 0.737252 0.00000000 :BAN00039: 39 0.675712 0.800632 0.00000000 :BAN00040: 40 0.728043 0.839284 0.00000000 :BAN00041: 41 0.789222 0.889484 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2440 1.2966 1.1715 2.5099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1437 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.217518 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691172 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.637478 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279752 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2857 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777238 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725449259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318328508 Ry :2S 001: 2S -59.244669512 Ry :2PP001: 2P* -50.946664419 Ry :2P 001: 2P -50.029260343 Ry :3S 001: 3S -5.913995771 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.800 0.000 0.000 262.800 :1S 002: 1S -860.156886520 Ry :2S 002: 2S -108.289587991 Ry :2PP002: 2P* -96.646095694 Ry :2P 002: 2P -93.958817530 Ry :3S 002: 3S -13.047677875 Ry :3PP002: 3P* -9.136687292 Ry :3P 002: 3P -8.767675116 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255810247 Ry :2S 003: 2S -29.454286111 Ry :2PP003: 2P* -23.783526488 Ry :2P 003: 2P -23.512457204 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007881 0.000000 14883.066547 14889.074427 :RTO002: 2 39.349391 0.000000 34991.526701 35030.876092 :RTO003: 3 61.081665 0.000000 6037.130112 6098.211777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000383 :DIS : CHARGE DISTANCE ( 0.0001468 for atom 1 spin 1) 0.0001143 :BIG check (qbig,qrms,qtot) 0.489D-04 0.856D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01630 DISTAN 0.0002549 :CHARG: CLM CHARGE TOTAL 4.51112 DISTAN 0.0005392 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 1.0072 Expected 0.0346 Next 0.0278 All 1.0079 :INFO : Bounds 0.524D-01 0.200D+00 0.360D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.474 RED 1.007 PRED 0.035 NEXT 0.028 :INFO : DMIXM and Projections 0.524D-01 0.278D-01 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.291D-03 ANGLE= 142.8 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.132D-02 ANGLE= 159.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.597 0.000 0.000 -84.597 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.597 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.597000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE586:586. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.94505 *10**21 V / m**2 V20 TOT/SRF= 1.68447 -0.02494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97253 0.00000 0.00000 -0.97253 0.00000 0.00000 0.00000 -0.97253 0.00000 0.00000 -0.97253 0.00000 0.00000 0.00000 1.94505 0.00000 0.00000 1.94505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65382 *10**21 V / m**2 V20 TOT/SRF= 2.29828 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32691 0.00000 0.00000 -1.32691 0.00000 0.00000 0.00000 -1.32691 0.00000 0.00000 -1.32691 0.00000 0.00000 0.00000 2.65382 0.00000 0.00000 2.65382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82428 *10**21 V / m**2 V20 TOT/SRF= -0.71385 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41214 0.00000 0.00000 0.41214 0.00000 0.00000 0.00000 0.41214 0.00000 0.00000 0.41214 0.00000 0.00000 0.00000 -0.82428 0.00000 0.00000 -0.82428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.503 0.000 0.000 -347.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934726E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934726E-02 :DEN : DENSITY INTEGRALS = -6541.710441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99543 -0.99543 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76201 -0.99543 -0.76659 v5,v5c,v5x -1.76201 -0.99543 -0.76659 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253089 -3.4253089 -3.4188174 -3.4188174 -3.4186544 :EIG00006: -3.4172169 -2.4781524 -2.0548012 -2.0548012 -2.0546811 :EIG00011: -2.0546811 -2.0546247 -2.0537591 -2.0533396 -2.0533022 :EIG00016: -2.0524953 -2.0522355 -1.0824597 -1.0824597 -1.0812314 :EIG00021: -0.3962098 -0.2535450 0.0990778 0.2382547 0.2509703 :EIG00026: 0.2509703 0.3005641 0.3412758 0.3412758 0.4098137 :EIG00031: 0.4167356 0.4627288 0.4817610 0.4817610 0.5101416 :EIG00036: 0.6163851 0.6657638 0.6657638 0.7163480 0.7707154 :EIG00041: 0.8425117 0.8547553 0.8591582 0.8878069 0.8878069 :EIG00046: 0.9090522 1.1133555 1.1964463 1.1964463 1.2130144 :EIG00051: 1.2539105 1.2539105 1.4579413 1.4732203 1.4738573 :EIG00056: 1.4738573 1.4877024 1.5586697 1.6444077 1.6869710 :EIG00061: 1.8240940 1.8338936 1.8985465 1.8985465 1.9211291 :EIG00066: 1.9211291 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250970 0.282388 2.00000000 :BAN00027: 27 0.263064 0.309201 2.00000000 :BAN00028: 28 0.294257 0.341276 2.00000000 :BAN00029: 29 0.314081 0.374133 2.00000000 :BAN00030: 30 0.349124 0.414343 2.00000000 :BAN00031: 31 0.353531 0.462853 2.00000000 :BAN00032: 32 0.396193 0.470892 2.00000000 :BAN00033: 33 0.402922 0.485087 1.96467233 :BAN00034: 34 0.427673 0.515617 1.74924649 :BAN00035: 35 0.441739 0.567779 0.27615579 :BAN00036: 36 0.465416 0.631896 0.00991592 :BAN00037: 37 0.529028 0.673326 0.00000000 :BAN00038: 38 0.533953 0.737252 0.00000000 :BAN00039: 39 0.675712 0.800633 0.00000000 :BAN00040: 40 0.728045 0.839284 0.00000000 :BAN00041: 41 0.789223 0.889486 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2440 1.2967 1.1715 2.5099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1437 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.222389 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691170 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.638046 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279748 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2857 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777083 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725404093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318336472 Ry :2S 001: 2S -59.244671450 Ry :2PP001: 2P* -50.946667130 Ry :2P 001: 2P -50.029262987 Ry :3S 001: 3S -5.913995917 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.872 0.000 0.000 262.872 :1S 002: 1S -860.156878516 Ry :2S 002: 2S -108.289581634 Ry :2PP002: 2P* -96.646089054 Ry :2P 002: 2P -93.958810933 Ry :3S 002: 3S -13.047675092 Ry :3PP002: 3P* -9.136684544 Ry :3P 002: 3P -8.767672435 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255801788 Ry :2S 003: 2S -29.454279764 Ry :2PP003: 2P* -23.783519912 Ry :2P 003: 2P -23.512450642 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007901 0.000000 14883.064552 14889.072454 :RTO002: 2 39.349370 0.000000 34991.526431 35030.875801 :RTO003: 3 61.081628 0.000000 6037.129867 6098.211495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000388 :DIS : CHARGE DISTANCE ( 0.0001423 for atom 1 spin 1) 0.0001130 :BIG check (qbig,qrms,qtot) 0.474D-04 0.844D-04 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01622 DISTAN 0.0002654 :CHARG: CLM CHARGE TOTAL 4.51112 DISTAN 0.0005648 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.0445 Expected 0.0278 Next 0.0271 All 1.0472 :INFO : Bounds 0.500D-01 0.200D+00 0.369D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.408 RED 1.044 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.500D-01 0.271D-01 :DIRP : |BROYD|= 0.902D-04 |PRATT|= 0.285D-03 ANGLE= 159.2 DEGREES :DIRB : |BROYD|= 0.421D-03 |PRATT|= 0.132D-02 ANGLE= 165.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292784 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902572 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.631 0.000 0.000 -84.631 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.631 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.631000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE587:587. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.94359 *10**21 V / m**2 V20 TOT/SRF= 1.68319 -0.02495 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97179 0.00000 0.00000 -0.97179 0.00000 0.00000 0.00000 -0.97179 0.00000 0.00000 -0.97179 0.00000 0.00000 0.00000 1.94359 0.00000 0.00000 1.94359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65392 *10**21 V / m**2 V20 TOT/SRF= 2.29836 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32696 0.00000 0.00000 -1.32696 0.00000 0.00000 0.00000 -1.32696 0.00000 0.00000 -1.32696 0.00000 0.00000 0.00000 2.65392 0.00000 0.00000 2.65392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82406 *10**21 V / m**2 V20 TOT/SRF= -0.71366 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41203 0.00000 0.00000 0.41203 0.00000 0.00000 0.00000 0.41203 0.00000 0.00000 0.41203 0.00000 0.00000 0.00000 -0.82406 0.00000 0.00000 -0.82406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.529 0.000 0.000 -347.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4341944E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934563E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934563E-02 :DEN : DENSITY INTEGRALS = -6541.710446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99542 -0.99542 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76201 -0.99542 -0.76659 v5,v5c,v5x -1.76201 -0.99542 -0.76659 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253120 -3.4253120 -3.4188205 -3.4188205 -3.4186497 :EIG00006: -3.4172123 -2.4781523 -2.0548003 -2.0548003 -2.0546803 :EIG00011: -2.0546803 -2.0546238 -2.0537582 -2.0533388 -2.0533014 :EIG00016: -2.0524945 -2.0522348 -1.0824595 -1.0824595 -1.0812315 :EIG00021: -0.3962100 -0.2535450 0.0990781 0.2382529 0.2509706 :EIG00026: 0.2509706 0.3005601 0.3412757 0.3412757 0.4098160 :EIG00031: 0.4167382 0.4627254 0.4817612 0.4817612 0.5101371 :EIG00036: 0.6163856 0.6657646 0.6657646 0.7163480 0.7707153 :EIG00041: 0.8425122 0.8547546 0.8591584 0.8878068 0.8878068 :EIG00046: 0.9090530 1.1133562 1.1964456 1.1964456 1.2130148 :EIG00051: 1.2539103 1.2539103 1.4579416 1.4732199 1.4738573 :EIG00056: 1.4738573 1.4877024 1.5586683 1.6444077 1.6869714 :EIG00061: 1.8240946 1.8338936 1.8985460 1.8985460 1.9211290 :EIG00066: 1.9211290 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250971 0.282388 2.00000000 :BAN00027: 27 0.263062 0.309197 2.00000000 :BAN00028: 28 0.294257 0.341276 2.00000000 :BAN00029: 29 0.314080 0.374131 2.00000000 :BAN00030: 30 0.349123 0.414346 2.00000000 :BAN00031: 31 0.353530 0.462849 2.00000000 :BAN00032: 32 0.396192 0.470892 2.00000000 :BAN00033: 33 0.402923 0.485088 1.96467652 :BAN00034: 34 0.427674 0.515619 1.74924299 :BAN00035: 35 0.441740 0.567779 0.27616268 :BAN00036: 36 0.465416 0.631897 0.00991782 :BAN00037: 37 0.529028 0.673327 0.00000000 :BAN00038: 38 0.533952 0.737251 0.00000000 :BAN00039: 39 0.675712 0.800633 0.00000000 :BAN00040: 40 0.728045 0.839284 0.00000000 :BAN00041: 41 0.789223 0.889486 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2439 1.2967 1.1715 2.5099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1437 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.224742 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512410.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.638230 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279747 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2857 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777055 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725403446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318338191 Ry :2S 001: 2S -59.244672063 Ry :2PP001: 2P* -50.946667881 Ry :2P 001: 2P -50.029263727 Ry :3S 001: 3S -5.913996366 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.887 0.000 0.000 262.887 :1S 002: 1S -860.156877708 Ry :2S 002: 2S -108.289580920 Ry :2PP002: 2P* -96.646088337 Ry :2P 002: 2P -93.958810216 Ry :3S 002: 3S -13.047674250 Ry :3PP002: 3P* -9.136683705 Ry :3P 002: 3P -8.767671594 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255802499 Ry :2S 003: 2S -29.454280183 Ry :2PP003: 2P* -23.783520367 Ry :2P 003: 2P -23.512451095 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007909 0.000000 14883.064171 14889.072080 :RTO002: 2 39.349345 0.000000 34991.526401 35030.875746 :RTO003: 3 61.081630 0.000000 6037.129831 6098.211461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292784 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902572 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001447 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001250 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000394 :DIS : CHARGE DISTANCE ( 0.0001447 for atom 1 spin 1) 0.0001157 :BIG check (qbig,qrms,qtot) 0.482D-04 0.864D-04 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01620 DISTAN 0.0002695 :CHARG: CLM CHARGE TOTAL 4.51112 DISTAN 0.0005743 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 1.0161 Expected 0.0271 Next 0.0240 All 1.0166 :INFO : Bounds 0.492D-01 0.200D+00 0.417D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 1.016 PRED 0.027 NEXT 0.024 :INFO : DMIXM and Projections 0.492D-01 0.240D-01 :DIRP : |BROYD|= 0.558D-03 |PRATT|= 0.280D-03 ANGLE= 16.7 DEGREES :DIRB : |BROYD|= 0.264D-02 |PRATT|= 0.132D-02 ANGLE= 13.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902451 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797985 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.642 0.000 0.000 -84.642 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.642 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE588:588. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45104E+00 :EFG001: EFG = 1.95289 *10**21 V / m**2 V20 TOT/SRF= 1.69125 -0.02490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97645 0.00000 0.00000 -0.97645 0.00000 0.00000 0.00000 -0.97645 0.00000 0.00000 -0.97645 0.00000 0.00000 0.00000 1.95289 0.00000 0.00000 1.95289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65290 *10**21 V / m**2 V20 TOT/SRF= 2.29748 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32645 0.00000 0.00000 -1.32645 0.00000 0.00000 0.00000 -1.32645 0.00000 0.00000 -1.32645 0.00000 0.00000 0.00000 2.65290 0.00000 0.00000 2.65290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82509 *10**21 V / m**2 V20 TOT/SRF= -0.71455 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41255 0.00000 0.00000 0.41255 0.00000 0.00000 0.00000 0.41255 0.00000 0.00000 0.41255 0.00000 0.00000 0.00000 -0.82509 0.00000 0.00000 -0.82509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.451 0.000 0.000 -347.451 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340990E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935347E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935347E-02 :DEN : DENSITY INTEGRALS = -6541.710582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99545 -0.99545 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76202 -0.99545 -0.76658 v5,v5c,v5x -1.76202 -0.99545 -0.76658 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252916 -3.4252916 -3.4188000 -3.4188000 -3.4186784 :EIG00006: -3.4172410 -2.4781529 -2.0548039 -2.0548039 -2.0546839 :EIG00011: -2.0546839 -2.0546276 -2.0537620 -2.0533422 -2.0533048 :EIG00016: -2.0524978 -2.0522381 -1.0824607 -1.0824607 -1.0812315 :EIG00021: -0.3962094 -0.2535451 0.0990773 0.2382648 0.2509688 :EIG00026: 0.2509688 0.3005856 0.3412760 0.3412760 0.4098019 :EIG00031: 0.4167221 0.4627473 0.4817599 0.4817599 0.5101660 :EIG00036: 0.6163824 0.6657606 0.6657606 0.7163471 0.7707172 :EIG00041: 0.8425099 0.8547591 0.8591574 0.8878074 0.8878074 :EIG00046: 0.9090476 1.1133511 1.1964501 1.1964501 1.2130131 :EIG00051: 1.2539118 1.2539118 1.4579389 1.4732218 1.4738573 :EIG00056: 1.4738573 1.4877021 1.5586765 1.6444078 1.6869690 :EIG00061: 1.8240898 1.8338931 1.8985489 1.8985489 1.9211288 :EIG00066: 1.9211288 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250969 0.282391 2.00000000 :BAN00027: 27 0.263072 0.309220 2.00000000 :BAN00028: 28 0.294261 0.341276 2.00000000 :BAN00029: 29 0.314088 0.374147 2.00000000 :BAN00030: 30 0.349132 0.414331 2.00000000 :BAN00031: 31 0.353531 0.462871 2.00000000 :BAN00032: 32 0.396196 0.470894 2.00000000 :BAN00033: 33 0.402922 0.485086 1.96466146 :BAN00034: 34 0.427670 0.515610 1.74929561 :BAN00035: 35 0.441737 0.567779 0.27614130 :BAN00036: 36 0.465419 0.631892 0.00991162 :BAN00037: 37 0.529034 0.673323 0.00000000 :BAN00038: 38 0.533959 0.737255 0.00000000 :BAN00039: 39 0.675713 0.800631 0.00000000 :BAN00040: 40 0.728044 0.839286 0.00000000 :BAN00041: 41 0.789221 0.889485 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2441 1.2965 1.1714 2.5100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1436 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.209773 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3721 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.637213 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279751 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2857 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777177 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725361773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318326380 Ry :2S 001: 2S -59.244666063 Ry :2PP001: 2P* -50.946661133 Ry :2P 001: 2P -50.029257043 Ry :3S 001: 3S -5.913992541 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.846 0.000 0.000 262.846 :1S 002: 1S -860.156879660 Ry :2S 002: 2S -108.289582758 Ry :2PP002: 2P* -96.646090123 Ry :2P 002: 2P -93.958812006 Ry :3S 002: 3S -13.047677870 Ry :3PP002: 3P* -9.136687324 Ry :3P 002: 3P -8.767675242 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255798631 Ry :2S 003: 2S -29.454277958 Ry :2PP003: 2P* -23.783517939 Ry :2P 003: 2P -23.512448681 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007870 0.000000 14883.065870 14889.073740 :RTO002: 2 39.349488 0.000000 34991.526488 35030.875976 :RTO003: 3 61.081620 0.000000 6037.129996 6098.211615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901515 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902451 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797985 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001266 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001002 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000356 :DIS : CHARGE DISTANCE ( 0.0001266 for atom 1 spin 1) 0.0000979 :BIG check (qbig,qrms,qtot) 0.422D-04 0.731D-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 10.01630 DISTAN 0.0002432 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0005150 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 0.8997 Expected 0.0240 Next 0.0232 All 0.8970 :INFO : Bounds 0.548D-01 0.200D+00 0.431D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.281 RED 0.900 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.548D-01 0.232D-01 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.278D-03 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.132D-02 ANGLE= 15.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902425 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987270 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.605 0.000 0.000 -84.605 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.605 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE589:589. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.95593 *10**21 V / m**2 V20 TOT/SRF= 1.69389 -0.02488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97797 0.00000 0.00000 -0.97797 0.00000 0.00000 0.00000 -0.97797 0.00000 0.00000 -0.97797 0.00000 0.00000 0.00000 1.95593 0.00000 0.00000 1.95593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.65156 *10**21 V / m**2 V20 TOT/SRF= 2.29632 0.00769 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32578 0.00000 0.00000 -1.32578 0.00000 0.00000 0.00000 -1.32578 0.00000 0.00000 -1.32578 0.00000 0.00000 0.00000 2.65156 0.00000 0.00000 2.65156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82495 *10**21 V / m**2 V20 TOT/SRF= -0.71442 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41247 0.00000 0.00000 0.41247 0.00000 0.00000 0.00000 0.41247 0.00000 0.00000 0.41247 0.00000 0.00000 0.00000 -0.82495 0.00000 0.00000 -0.82495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.401 0.000 0.000 -347.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4340444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935299E-02 :DEN : DENSITY INTEGRALS = -6541.710649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99546 -0.99546 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76203 -0.99546 -0.76657 v5,v5c,v5x -1.76203 -0.99546 -0.76657 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252842 -3.4252842 -3.4187927 -3.4187927 -3.4186903 :EIG00006: -3.4172529 -2.4781566 -2.0548028 -2.0548028 -2.0546827 :EIG00011: -2.0546827 -2.0546263 -2.0537607 -2.0533413 -2.0533040 :EIG00016: -2.0524969 -2.0522372 -1.0824642 -1.0824642 -1.0812355 :EIG00021: -0.3962085 -0.2535445 0.0990775 0.2382696 0.2509680 :EIG00026: 0.2509680 0.3005956 0.3412762 0.3412762 0.4097959 :EIG00031: 0.4167152 0.4627554 0.4817590 0.4817590 0.5101772 :EIG00036: 0.6163795 0.6657591 0.6657591 0.7163461 0.7707187 :EIG00041: 0.8425072 0.8547604 0.8591545 0.8878054 0.8878054 :EIG00046: 0.9090453 1.1133478 1.1964520 1.1964520 1.2130129 :EIG00051: 1.2539127 1.2539127 1.4579372 1.4732224 1.4738570 :EIG00056: 1.4738570 1.4877015 1.5586793 1.6444077 1.6869660 :EIG00061: 1.8240869 1.8338917 1.8985496 1.8985496 1.9211276 :EIG00066: 1.9211276 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250968 0.282393 2.00000000 :BAN00027: 27 0.263076 0.309230 2.00000000 :BAN00028: 28 0.294262 0.341276 2.00000000 :BAN00029: 29 0.314091 0.374153 2.00000000 :BAN00030: 30 0.349135 0.414324 2.00000000 :BAN00031: 31 0.353530 0.462879 2.00000000 :BAN00032: 32 0.396198 0.470895 2.00000000 :BAN00033: 33 0.402922 0.485085 1.96465383 :BAN00034: 34 0.427668 0.515607 1.74931053 :BAN00035: 35 0.441735 0.567779 0.27613037 :BAN00036: 36 0.465420 0.631889 0.00990528 :BAN00037: 37 0.529036 0.673322 0.00000000 :BAN00038: 38 0.533962 0.737257 0.00000000 :BAN00039: 39 0.675714 0.800629 0.00000000 :BAN00040: 40 0.728043 0.839286 0.00000000 :BAN00041: 41 0.789220 0.889483 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2441 1.2965 1.1714 2.5101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1436 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.203881 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3722 0.0102 0.3954 :VZZ002: EFG INSIDE SPHERE 2 = 2.636990 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279757 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2857 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777152 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725330878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318325818 Ry :2S 001: 2S -59.244665958 Ry :2PP001: 2P* -50.946660989 Ry :2P 001: 2P -50.029256902 Ry :3S 001: 3S -5.913991770 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.838 0.000 0.000 262.838 :1S 002: 1S -860.156876492 Ry :2S 002: 2S -108.289579985 Ry :2PP002: 2P* -96.646087263 Ry :2P 002: 2P -93.958809157 Ry :3S 002: 3S -13.047676698 Ry :3PP002: 3P* -9.136686172 Ry :3P 002: 3P -8.767674123 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255803530 Ry :2S 003: 2S -29.454282461 Ry :2PP003: 2P* -23.783522486 Ry :2P 003: 2P -23.512453225 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007852 0.000000 14883.066091 14889.073943 :RTO002: 2 39.349512 0.000000 34991.526506 35030.876018 :RTO003: 3 61.081649 0.000000 6037.130010 6098.211659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902425 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000949 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000297 :DIS : CHARGE DISTANCE ( 0.0001204 for atom 1 spin 1) 0.0000920 :BIG check (qbig,qrms,qtot) 0.401D-04 0.692D-04 0.920D-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 10.01632 DISTAN 0.0002309 :CHARG: CLM CHARGE TOTAL 4.51111 DISTAN 0.0004884 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9488 Expected 0.0232 Next 0.0191 All 0.9485 :INFO : Bounds 0.578D-01 0.200D+00 0.524D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 0.949 PRED 0.023 NEXT 0.019 :INFO : DMIXM and Projections 0.578D-01 0.191D-01 :DIRP : |BROYD|= 0.577D-03 |PRATT|= 0.274D-03 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.260D-02 |PRATT|= 0.132D-02 ANGLE= 15.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0811774 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987268 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.563 0.000 0.000 -84.563 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.563 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE590:590. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.96245 *10**21 V / m**2 V20 TOT/SRF= 1.69953 -0.02483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98123 0.00000 0.00000 -0.98123 0.00000 0.00000 0.00000 -0.98123 0.00000 0.00000 -0.98123 0.00000 0.00000 0.00000 1.96245 0.00000 0.00000 1.96245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.64799 *10**21 V / m**2 V20 TOT/SRF= 2.29322 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.32399 0.00000 0.00000 -1.32399 0.00000 0.00000 0.00000 -1.32399 0.00000 0.00000 -1.32399 0.00000 0.00000 0.00000 2.64799 0.00000 0.00000 2.64799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37887E+00 :EFG003: EFG = -0.82434 *10**21 V / m**2 V20 TOT/SRF= -0.71390 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 -0.82434 0.00000 0.00000 -0.82434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.475 0.000 0.000 -347.475 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4339292E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934962E-02 :DEN : DENSITY INTEGRALS = -6541.710926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99547 -0.99547 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76204 -0.99547 -0.76656 v5,v5c,v5x -1.76204 -0.99547 -0.76656 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252681 -3.4252681 -3.4187766 -3.4187766 -3.4187144 :EIG00006: -3.4172770 -2.4781636 -2.0547991 -2.0547991 -2.0546790 :EIG00011: -2.0546790 -2.0546224 -2.0537568 -2.0533388 -2.0533015 :EIG00016: -2.0524943 -2.0522346 -1.0824701 -1.0824701 -1.0812434 :EIG00021: -0.3962071 -0.2535436 0.0990793 0.2382789 0.2509659 :EIG00026: 0.2509659 0.3006160 0.3412760 0.3412760 0.4097841 :EIG00031: 0.4167005 0.4627723 0.4817568 0.4817568 0.5102011 :EIG00036: 0.6163748 0.6657571 0.6657571 0.7163434 0.7707229 :EIG00041: 0.8425035 0.8547624 0.8591494 0.8878016 0.8878016 :EIG00046: 0.9090397 1.1133406 1.1964558 1.1964558 1.2130139 :EIG00051: 1.2539145 1.2539145 1.4579330 1.4732230 1.4738571 :EIG00056: 1.4738571 1.4876998 1.5586846 1.6444073 1.6869608 :EIG00061: 1.8240798 1.8338879 1.8985513 1.8985513 1.9211243 :EIG00066: 1.9211243 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250966 0.282397 2.00000000 :BAN00027: 27 0.263083 0.309248 2.00000000 :BAN00028: 28 0.294265 0.341276 2.00000000 :BAN00029: 29 0.314099 0.374165 2.00000000 :BAN00030: 30 0.349142 0.414310 2.00000000 :BAN00031: 31 0.353529 0.462896 2.00000000 :BAN00032: 32 0.396201 0.470898 2.00000000 :BAN00033: 33 0.402921 0.485083 1.96464332 :BAN00034: 34 0.427664 0.515600 1.74935056 :BAN00035: 35 0.441731 0.567779 0.27611388 :BAN00036: 36 0.465424 0.631883 0.00989224 :BAN00037: 37 0.529041 0.673319 0.00000000 :BAN00038: 38 0.533967 0.737262 0.00000000 :BAN00039: 39 0.675716 0.800625 0.00000000 :BAN00040: 40 0.728040 0.839287 0.00000000 :BAN00041: 41 0.789217 0.889479 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56685 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2220 0.0310 2.1343 4.3333 0.0000 1.2442 1.2963 1.1713 2.5102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1436 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.191620 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691187 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.636721 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279767 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2857 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777020 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725233526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318321188 Ry :2S 001: 2S -59.244661716 Ry :2PP001: 2P* -50.946656680 Ry :2P 001: 2P -50.029252599 Ry :3S 001: 3S -5.913989172 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.925 0.000 0.000 262.925 :1S 002: 1S -860.156869243 Ry :2S 002: 2S -108.289573622 Ry :2PP002: 2P* -96.646080737 Ry :2P 002: 2P -93.958802654 Ry :3S 002: 3S -13.047673142 Ry :3PP002: 3P* -9.136682664 Ry :3P 002: 3P -8.767670677 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255815452 Ry :2S 003: 2S -29.454292281 Ry :2PP003: 2P* -23.783532544 Ry :2P 003: 2P -23.512463267 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007834 0.000000 14883.065495 14889.073329 :RTO002: 2 39.349539 0.000000 34991.526421 35030.875960 :RTO003: 3 61.081709 0.000000 6037.129969 6098.211678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1294178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0811774 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000213 :DIS : CHARGE DISTANCE ( 0.0001085 for atom 1 spin 1) 0.0000827 :BIG check (qbig,qrms,qtot) 0.362D-04 0.627D-04 0.827D-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 10.01636 DISTAN 0.0002029 :CHARG: CLM CHARGE TOTAL 4.51110 DISTAN 0.0004311 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.8809 Expected 0.0191 Next 0.0804 All 0.8825 :INFO : Bounds 0.655D-01 0.200D+00 0.124D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 4.446 RED 0.881 PRED 0.019 NEXT 0.080 :INFO : DMIXM and Projections 0.655D-01 0.804D-01 :DIRP : |BROYD|= 0.424D-02 |PRATT|= 0.288D-03 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.193D-01 |PRATT|= 0.132D-02 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987266 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.550 0.000 0.000 -84.550 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.550 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE591:591. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 2.02161 *10**21 V / m**2 V20 TOT/SRF= 1.75076 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01080 0.00000 0.00000 -1.01080 0.00000 0.00000 0.00000 -1.01080 0.00000 0.00000 -1.01080 0.00000 0.00000 0.00000 2.02161 0.00000 0.00000 2.02161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63163 *10**21 V / m**2 V20 TOT/SRF= 2.27906 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31582 0.00000 0.00000 -1.31582 0.00000 0.00000 0.00000 -1.31582 0.00000 0.00000 -1.31582 0.00000 0.00000 0.00000 2.63163 0.00000 0.00000 2.63163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82627 *10**21 V / m**2 V20 TOT/SRF= -0.71557 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41313 0.00000 0.00000 0.41313 0.00000 0.00000 0.00000 0.41313 0.00000 0.00000 0.41313 0.00000 0.00000 0.00000 -0.82627 0.00000 0.00000 -0.82627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.767 0.000 0.000 -347.767 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937027E-02 :DEN : DENSITY INTEGRALS = -6541.711944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74710 -0.08489 -0.66221 v5,v5c,v5x -0.74710 -0.08489 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99563 -0.76648 v5,v5c,v5x -1.76210 -0.99563 -0.76648 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251379 -3.4251379 -3.4189126 -3.4186462 -3.4186462 :EIG00006: -3.4174755 -2.4781906 -2.0548009 -2.0548009 -2.0546808 :EIG00011: -2.0546808 -2.0546240 -2.0537584 -2.0533435 -2.0533061 :EIG00016: -2.0524984 -2.0522387 -1.0824954 -1.0824954 -1.0812718 :EIG00021: -0.3962000 -0.2535406 0.0990828 0.2383538 0.2509493 :EIG00026: 0.2509493 0.3007793 0.3412742 0.3412742 0.4096866 :EIG00031: 0.4165838 0.4629103 0.4817412 0.4817412 0.5103904 :EIG00036: 0.6163491 0.6657367 0.6657367 0.7163303 0.7707460 :EIG00041: 0.8424841 0.8547846 0.8591295 0.8877906 0.8877906 :EIG00046: 0.9089975 1.1132953 1.1964861 1.1964861 1.2130135 :EIG00051: 1.2539267 1.2539267 1.4579065 1.4732329 1.4738580 :EIG00056: 1.4738580 1.4876922 1.5587332 1.6444068 1.6869361 :EIG00061: 1.8240350 1.8338705 1.8985681 1.8985681 1.9211103 :EIG00066: 1.9211103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250949 0.282424 2.00000000 :BAN00027: 27 0.263143 0.309398 2.00000000 :BAN00028: 28 0.294290 0.341274 2.00000000 :BAN00029: 29 0.314168 0.374263 2.00000000 :BAN00030: 30 0.349195 0.414201 2.00000000 :BAN00031: 31 0.353520 0.463035 2.00000000 :BAN00032: 32 0.396226 0.470917 2.00000000 :BAN00033: 33 0.402914 0.485066 1.96455211 :BAN00034: 34 0.427631 0.515545 1.74967644 :BAN00035: 35 0.441702 0.567778 0.27596078 :BAN00036: 36 0.465448 0.631850 0.00981067 :BAN00037: 37 0.529080 0.673298 0.00000000 :BAN00038: 38 0.534010 0.737294 0.00000000 :BAN00039: 39 0.675730 0.800602 0.00000000 :BAN00040: 40 0.728032 0.839302 0.00000000 :BAN00041: 41 0.789204 0.889464 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4675 6.2219 0.0310 2.1343 4.3332 0.0000 1.2449 1.2953 1.1706 2.5111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2175 0.3981 0.2521 6.1435 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.091457 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2786 1.5002 0.2532 0.0645 0.3722 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.632183 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279806 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1000 0.2647 0.2858 0.3350 0.0092 0.3190 :VZZ003: EFG INSIDE SPHERE 3 = -0.777007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724867706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9460543192 = 26.2691253365 sum_i Sigma_oo(i)*n(i)/2= 82.5170658572 *n/2= 82.4776520632 :EORB -0.666132640278 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318261039 Ry :2S 001: 2S -59.244625936 Ry :2PP001: 2P* -50.946617664 Ry :2P 001: 2P -50.029213863 Ry :3S 001: 3S -5.913969524 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.259 0.000 0.000 263.259 :1S 002: 1S -860.156863611 Ry :2S 002: 2S -108.289568022 Ry :2PP002: 2P* -96.646074924 Ry :2P 002: 2P -93.958796858 Ry :3S 002: 3S -13.047675699 Ry :3PP002: 3P* -9.136685328 Ry :3P 002: 3P -8.767673516 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255852493 Ry :2S 003: 2S -29.454324563 Ry :2PP003: 2P* -23.783565312 Ry :2P 003: 2P -23.512496004 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007662 0.000000 14883.070423 14889.078085 :RTO002: 2 39.350079 0.000000 34991.526780 35030.876860 :RTO003: 3 61.081905 0.000000 6037.130554 6098.212459 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0772969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902058 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001150 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000425 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0001150 for atom 1 spin 1) 0.0000682 :BIG check (qbig,qrms,qtot) 0.383D-04 0.554D-04 0.682D-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 10.01691 DISTAN 0.0000283 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000302 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.1103 Expected 0.0804 Next 0.9828 All 0.0743 :INFO : Bounds 0.131D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.226 RED 0.110 PRED 0.080 NEXT 0.983 :INFO : DMIXM and Projections 0.102D+00 0.983D+00 :DIRP : |BROYD|= 0.581D-04 |PRATT|= 0.592D-04 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.152D-03 ANGLE= 13.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.987254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.508 0.000 0.000 -84.508 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.508 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.508000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE592:592. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 2.02291 *10**21 V / m**2 V20 TOT/SRF= 1.75189 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01146 0.00000 0.00000 -1.01146 0.00000 0.00000 0.00000 -1.01146 0.00000 0.00000 -1.01146 0.00000 0.00000 0.00000 2.02291 0.00000 0.00000 2.02291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63120 *10**21 V / m**2 V20 TOT/SRF= 2.27869 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31560 0.00000 0.00000 -1.31560 0.00000 0.00000 0.00000 -1.31560 0.00000 0.00000 -1.31560 0.00000 0.00000 0.00000 2.63120 0.00000 0.00000 2.63120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82603 *10**21 V / m**2 V20 TOT/SRF= -0.71536 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41302 0.00000 0.00000 0.41302 0.00000 0.00000 0.00000 0.41302 0.00000 0.00000 0.41302 0.00000 0.00000 0.00000 -0.82603 0.00000 0.00000 -0.82603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.124 0.000 0.000 -348.124 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331904E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936952E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936952E-02 :DEN : DENSITY INTEGRALS = -6541.711714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08488 -0.08488 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74709 -0.08488 -0.66221 v5,v5c,v5x -0.74709 -0.08488 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99563 -0.76648 v5,v5c,v5x -1.76210 -0.99563 -0.76648 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251373 -3.4251373 -3.4189144 -3.4186456 -3.4186456 :EIG00006: -3.4174774 -2.4781840 -2.0548047 -2.0548047 -2.0546846 :EIG00011: -2.0546846 -2.0546277 -2.0537621 -2.0533474 -2.0533100 :EIG00016: -2.0525023 -2.0522426 -1.0824888 -1.0824888 -1.0812660 :EIG00021: -0.3962018 -0.2535426 0.0990835 0.2383526 0.2509474 :EIG00026: 0.2509474 0.3007783 0.3412720 0.3412720 0.4096861 :EIG00031: 0.4165820 0.4629104 0.4817399 0.4817399 0.5103906 :EIG00036: 0.6163532 0.6657377 0.6657377 0.7163299 0.7707465 :EIG00041: 0.8424902 0.8547837 0.8591339 0.8877942 0.8877942 :EIG00046: 0.9089955 1.1132963 1.1964856 1.1964856 1.2130152 :EIG00051: 1.2539264 1.2539264 1.4579056 1.4732317 1.4738588 :EIG00056: 1.4738588 1.4876919 1.5587323 1.6444070 1.6869402 :EIG00061: 1.8240340 1.8338701 1.8985691 1.8985691 1.9211103 :EIG00066: 1.9211103 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250947 0.282424 2.00000000 :BAN00027: 27 0.263142 0.309397 2.00000000 :BAN00028: 28 0.294289 0.341272 2.00000000 :BAN00029: 29 0.314167 0.374262 2.00000000 :BAN00030: 30 0.349193 0.414199 2.00000000 :BAN00031: 31 0.353517 0.463035 2.00000000 :BAN00032: 32 0.396226 0.470918 2.00000000 :BAN00033: 33 0.402912 0.485065 1.96455616 :BAN00034: 34 0.427630 0.515545 1.74967924 :BAN00035: 35 0.441700 0.567778 0.27595645 :BAN00036: 36 0.465448 0.631854 0.00980815 :BAN00037: 37 0.529080 0.673299 0.00000000 :BAN00038: 38 0.534010 0.737294 0.00000000 :BAN00039: 39 0.675731 0.800603 0.00000000 :BAN00040: 40 0.728036 0.839304 0.00000000 :BAN00041: 41 0.789206 0.889468 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2205 0.0310 2.1342 4.3333 0.0000 1.2469 1.2921 1.1670 2.5145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1421 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.812007 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.630154 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280153 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2861 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777417 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724476117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318265006 Ry :2S 001: 2S -59.244626579 Ry :2PP001: 2P* -50.946618711 Ry :2P 001: 2P -50.029214874 Ry :3S 001: 3S -5.913969451 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.471 0.000 0.000 263.471 :1S 002: 1S -860.156873111 Ry :2S 002: 2S -108.289576269 Ry :2PP002: 2P* -96.646083436 Ry :2P 002: 2P -93.958805335 Ry :3S 002: 3S -13.047679725 Ry :3PP002: 3P* -9.136689315 Ry :3P 002: 3P -8.767677423 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255842013 Ry :2S 003: 2S -29.454315652 Ry :2PP003: 2P* -23.783556223 Ry :2P 003: 2P -23.512486927 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009586 0.000000 14883.070655 14889.080240 :RTO002: 2 39.349409 0.000000 34991.527039 35030.876448 :RTO003: 3 61.082043 0.000000 6037.130519 6098.212562 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0788736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003462 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002686 :DIS : CHARGE DISTANCE ( 0.0011223 for atom 1 spin 1) 0.0006411 :BIG check (qbig,qrms,qtot) 0.374D-03 0.532D-03 0.641D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01694 DISTAN 0.0001329 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004142 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 10.2590 Expected 0.9828 Next 0.0748 All 12.7448 :INFO : Bounds 0.509D-01 0.200D+00 0.134D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.301 RED 10.259 PRED 0.983 NEXT 0.075 :INFO : DMIXM and Projections 0.509D-01 0.748D-01 :DIRP : |BROYD|= 0.447D-04 |PRATT|= 0.142D-03 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.972D-03 ANGLE= 64.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.653 0.000 0.000 -84.653 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.653 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.653000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE593:593. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45110E+00 :EFG001: EFG = 2.02143 *10**21 V / m**2 V20 TOT/SRF= 1.75061 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01072 0.00000 0.00000 -1.01072 0.00000 0.00000 0.00000 -1.01072 0.00000 0.00000 -1.01072 0.00000 0.00000 0.00000 2.02143 0.00000 0.00000 2.02143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63157 *10**21 V / m**2 V20 TOT/SRF= 2.27900 0.00767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31578 0.00000 0.00000 -1.31578 0.00000 0.00000 0.00000 -1.31578 0.00000 0.00000 -1.31578 0.00000 0.00000 0.00000 2.63157 0.00000 0.00000 2.63157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82624 *10**21 V / m**2 V20 TOT/SRF= -0.71554 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41312 0.00000 0.00000 0.41312 0.00000 0.00000 0.00000 0.41312 0.00000 0.00000 0.41312 0.00000 0.00000 0.00000 -0.82624 0.00000 0.00000 -0.82624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 347.951 0.000 0.000 -347.951 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331879E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937052E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937052E-02 :DEN : DENSITY INTEGRALS = -6541.711661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08489 -0.08489 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74709 -0.08489 -0.66221 v5,v5c,v5x -0.74709 -0.08489 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99562 -0.76648 v5,v5c,v5x -1.76210 -0.99562 -0.76648 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251420 -3.4251420 -3.4189136 -3.4186503 -3.4186503 :EIG00006: -3.4174765 -2.4781867 -2.0548028 -2.0548028 -2.0546827 :EIG00011: -2.0546827 -2.0546259 -2.0537603 -2.0533453 -2.0533079 :EIG00016: -2.0525002 -2.0522405 -1.0824915 -1.0824915 -1.0812681 :EIG00021: -0.3962010 -0.2535416 0.0990828 0.2383509 0.2509475 :EIG00026: 0.2509475 0.3007747 0.3412724 0.3412724 0.4096860 :EIG00031: 0.4165824 0.4629059 0.4817394 0.4817394 0.5103856 :EIG00036: 0.6163520 0.6657368 0.6657368 0.7163304 0.7707455 :EIG00041: 0.8424878 0.8547830 0.8591323 0.8877927 0.8877927 :EIG00046: 0.9089963 1.1132965 1.1964853 1.1964853 1.2130142 :EIG00051: 1.2539263 1.2539263 1.4579062 1.4732326 1.4738583 :EIG00056: 1.4738583 1.4876919 1.5587318 1.6444067 1.6869388 :EIG00061: 1.8240350 1.8338703 1.8985683 1.8985683 1.9211104 :EIG00066: 1.9211104 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250948 0.282423 2.00000000 :BAN00027: 27 0.263141 0.309393 2.00000000 :BAN00028: 28 0.294289 0.341272 2.00000000 :BAN00029: 29 0.314165 0.374259 2.00000000 :BAN00030: 30 0.349191 0.414200 2.00000000 :BAN00031: 31 0.353517 0.463030 2.00000000 :BAN00032: 32 0.396224 0.470917 2.00000000 :BAN00033: 33 0.402911 0.485065 1.96455670 :BAN00034: 34 0.427629 0.515545 1.74967459 :BAN00035: 35 0.441699 0.567777 0.27596113 :BAN00036: 36 0.465447 0.631853 0.00980758 :BAN00037: 37 0.529077 0.673298 0.00000000 :BAN00038: 38 0.534007 0.737293 0.00000000 :BAN00039: 39 0.675730 0.800603 0.00000000 :BAN00040: 40 0.728034 0.839302 0.00000000 :BAN00041: 41 0.789205 0.889466 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2205 0.0310 2.1342 4.3333 0.0000 1.2469 1.2921 1.1670 2.5145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1421 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.813744 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.630165 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2861 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777458 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724511051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318266893 Ry :2S 001: 2S -59.244630333 Ry :2PP001: 2P* -50.946622253 Ry :2P 001: 2P -50.029218435 Ry :3S 001: 3S -5.913972554 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.365 0.000 0.000 263.365 :1S 002: 1S -860.156869324 Ry :2S 002: 2S -108.289572864 Ry :2PP002: 2P* -96.646079947 Ry :2P 002: 2P -93.958801857 Ry :3S 002: 3S -13.047677679 Ry :3PP002: 3P* -9.136687284 Ry :3P 002: 3P -8.767675418 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255847420 Ry :2S 003: 2S -29.454319895 Ry :2PP003: 2P* -23.783560597 Ry :2P 003: 2P -23.512491293 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009576 0.000000 14883.070736 14889.080312 :RTO002: 2 39.349374 0.000000 34991.526951 35030.876325 :RTO003: 3 61.082067 0.000000 6037.130559 6098.212625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0788596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905466 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003405 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002702 :DIS : CHARGE DISTANCE ( 0.0011016 for atom 1 spin 1) 0.0006309 :BIG check (qbig,qrms,qtot) 0.367D-03 0.523D-03 0.631D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01693 DISTAN 0.0001317 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004090 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.9894 Expected 0.0748 Next 0.0578 All 0.9875 :INFO : Bounds 0.515D-01 0.200D+00 0.173D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.374 RED 0.989 PRED 0.075 NEXT 0.058 :INFO : DMIXM and Projections 0.515D-01 0.578D-01 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.145D-03 ANGLE= 102.9 DEGREES :DIRB : |BROYD|= 0.585D-03 |PRATT|= 0.972D-03 ANGLE= 126.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.586 0.000 0.000 -84.586 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.586 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE594:594. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.02899 *10**21 V / m**2 V20 TOT/SRF= 1.75716 -0.02448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01450 0.00000 0.00000 -1.01450 0.00000 0.00000 0.00000 -1.01450 0.00000 0.00000 -1.01450 0.00000 0.00000 0.00000 2.02899 0.00000 0.00000 2.02899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62993 *10**21 V / m**2 V20 TOT/SRF= 2.27758 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31496 0.00000 0.00000 -1.31496 0.00000 0.00000 0.00000 -1.31496 0.00000 0.00000 -1.31496 0.00000 0.00000 0.00000 2.62993 0.00000 0.00000 2.62993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82497 *10**21 V / m**2 V20 TOT/SRF= -0.71444 -0.04056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41248 0.00000 0.00000 0.41248 0.00000 0.00000 0.00000 0.41248 0.00000 0.00000 0.41248 0.00000 0.00000 0.00000 -0.82497 0.00000 0.00000 -0.82497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.836 0.000 0.000 -348.836 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332201E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332201E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936415E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936415E-02 :DEN : DENSITY INTEGRALS = -6541.712029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99563 -0.76647 v5,v5c,v5x -1.76210 -0.99563 -0.76647 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251159 -3.4251159 -3.4189141 -3.4186240 -3.4186240 :EIG00006: -3.4174771 -2.4781737 -2.0548121 -2.0548121 -2.0546920 :EIG00011: -2.0546920 -2.0546349 -2.0537693 -2.0533557 -2.0533184 :EIG00016: -2.0525105 -2.0522508 -1.0824783 -1.0824783 -1.0812579 :EIG00021: -0.3962051 -0.2535467 0.0990871 0.2383610 0.2509483 :EIG00026: 0.2509483 0.3007940 0.3412713 0.3412713 0.4096890 :EIG00031: 0.4165830 0.4629308 0.4817434 0.4817434 0.5104123 :EIG00036: 0.6163574 0.6657420 0.6657420 0.7163277 0.7707510 :EIG00041: 0.8424995 0.8547876 0.8591400 0.8877996 0.8877996 :EIG00046: 0.9089930 1.1132957 1.1964871 1.1964871 1.2130199 :EIG00051: 1.2539268 1.2539268 1.4579036 1.4732278 1.4738608 :EIG00056: 1.4738608 1.4876926 1.5587339 1.6444082 1.6869451 :EIG00061: 1.8240302 1.8338702 1.8985719 1.8985719 1.9211096 :EIG00066: 1.9211096 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250948 0.282428 2.00000000 :BAN00027: 27 0.263148 0.309412 2.00000000 :BAN00028: 28 0.294293 0.341271 2.00000000 :BAN00029: 29 0.314175 0.374274 2.00000000 :BAN00030: 30 0.349200 0.414201 2.00000000 :BAN00031: 31 0.353520 0.463055 2.00000000 :BAN00032: 32 0.396236 0.470924 2.00000000 :BAN00033: 33 0.402921 0.485069 1.96455340 :BAN00034: 34 0.427637 0.515549 1.74969563 :BAN00035: 35 0.441707 0.567785 0.27593785 :BAN00036: 36 0.465454 0.631859 0.00981312 :BAN00037: 37 0.529091 0.673303 0.00000000 :BAN00038: 38 0.534022 0.737300 0.00000000 :BAN00039: 39 0.675734 0.800605 0.00000000 :BAN00040: 40 0.728042 0.839310 0.00000000 :BAN00041: 41 0.789210 0.889473 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56699 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2204 0.0310 2.1343 4.3333 0.0000 1.2469 1.2920 1.1669 2.5145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1420 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.805358 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.630124 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280153 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2861 0.3344 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777223 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724268676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318258468 Ry :2S 001: 2S -59.244610100 Ry :2PP001: 2P* -50.946603401 Ry :2P 001: 2P -50.029199463 Ry :3S 001: 3S -5.913954072 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.908 0.000 0.000 263.908 :1S 002: 1S -860.156887779 Ry :2S 002: 2S -108.289589600 Ry :2PP002: 2P* -96.646097072 Ry :2P 002: 2P -93.958818933 Ry :3S 002: 3S -13.047687784 Ry :3PP002: 3P* -9.136697320 Ry :3P 002: 3P -8.767685322 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255819223 Ry :2S 003: 2S -29.454298317 Ry :2PP003: 2P* -23.783538281 Ry :2P 003: 2P -23.512469023 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009621 0.000000 14883.070093 14889.079714 :RTO002: 2 39.349556 0.000000 34991.527393 35030.876948 :RTO003: 3 61.081953 0.000000 6037.130311 6098.212264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0789519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801530 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003730 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002669 :DIS : CHARGE DISTANCE ( 0.0012264 for atom 1 spin 1) 0.0006932 :BIG check (qbig,qrms,qtot) 0.409D-03 0.579D-03 0.693D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01695 DISTAN 0.0001371 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004383 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 1.0565 Expected 0.0578 Next 0.0545 All 1.0709 :INFO : Bounds 0.481D-01 0.200D+00 0.183D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.456 RED 1.057 PRED 0.058 NEXT 0.055 :INFO : DMIXM and Projections 0.481D-01 0.545D-01 :DIRP : |BROYD|= 0.327D-04 |PRATT|= 0.143D-03 ANGLE= 116.2 DEGREES :DIRB : |BROYD|= 0.866D-04 |PRATT|= 0.973D-03 ANGLE= 129.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901947 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.928 0.000 0.000 -84.928 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.928 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE595:595. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.03009 *10**21 V / m**2 V20 TOT/SRF= 1.75811 -0.02447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01505 0.00000 0.00000 -1.01505 0.00000 0.00000 0.00000 -1.01505 0.00000 0.00000 -1.01505 0.00000 0.00000 0.00000 2.03009 0.00000 0.00000 2.03009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62976 *10**21 V / m**2 V20 TOT/SRF= 2.27744 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31488 0.00000 0.00000 -1.31488 0.00000 0.00000 0.00000 -1.31488 0.00000 0.00000 -1.31488 0.00000 0.00000 0.00000 2.62976 0.00000 0.00000 2.62976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82476 *10**21 V / m**2 V20 TOT/SRF= -0.71426 -0.04056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41238 0.00000 0.00000 0.41238 0.00000 0.00000 0.00000 0.41238 0.00000 0.00000 0.41238 0.00000 0.00000 0.00000 -0.82476 0.00000 0.00000 -0.82476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.800 0.000 0.000 -348.800 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936289E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936289E-02 :DEN : DENSITY INTEGRALS = -6541.712168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99563 -0.76647 v5,v5c,v5x -1.76210 -0.99563 -0.76647 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251118 -3.4251118 -3.4189155 -3.4186200 -3.4186200 :EIG00006: -3.4174785 -2.4781755 -2.0548110 -2.0548110 -2.0546909 :EIG00011: -2.0546909 -2.0546338 -2.0537683 -2.0533549 -2.0533175 :EIG00016: -2.0525097 -2.0522500 -1.0824800 -1.0824800 -1.0812598 :EIG00021: -0.3962047 -0.2535464 0.0990876 0.2383637 0.2509489 :EIG00026: 0.2509489 0.3007983 0.3412719 0.3412719 0.4096886 :EIG00031: 0.4165827 0.4629354 0.4817441 0.4817441 0.5104171 :EIG00036: 0.6163557 0.6657418 0.6657418 0.7163273 0.7707520 :EIG00041: 0.8424979 0.8547889 0.8591385 0.8877986 0.8877986 :EIG00046: 0.9089930 1.1132946 1.1964879 1.1964879 1.2130200 :EIG00051: 1.2539271 1.2539271 1.4579035 1.4732276 1.4738606 :EIG00056: 1.4738606 1.4876929 1.5587347 1.6444083 1.6869434 :EIG00061: 1.8240296 1.8338703 1.8985720 1.8985720 1.9211092 :EIG00066: 1.9211092 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250949 0.282429 2.00000000 :BAN00027: 27 0.263150 0.309416 2.00000000 :BAN00028: 28 0.294294 0.341273 2.00000000 :BAN00029: 29 0.314177 0.374277 2.00000000 :BAN00030: 30 0.349202 0.414201 2.00000000 :BAN00031: 31 0.353521 0.463060 2.00000000 :BAN00032: 32 0.396237 0.470924 2.00000000 :BAN00033: 33 0.402923 0.485070 1.96455083 :BAN00034: 34 0.427637 0.515549 1.74970044 :BAN00035: 35 0.441708 0.567786 0.27593553 :BAN00036: 36 0.465455 0.631857 0.00981319 :BAN00037: 37 0.529094 0.673303 0.00000000 :BAN00038: 38 0.534024 0.737301 0.00000000 :BAN00039: 39 0.675734 0.800605 0.00000000 :BAN00040: 40 0.728041 0.839309 0.00000000 :BAN00041: 41 0.789209 0.889472 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56699 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2204 0.0310 2.1343 4.3333 0.0000 1.2469 1.2920 1.1669 2.5146 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1420 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.803651 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.630059 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2861 0.3344 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777200 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724201372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318259045 Ry :2S 001: 2S -59.244609208 Ry :2PP001: 2P* -50.946602712 Ry :2P 001: 2P -50.029198756 Ry :3S 001: 3S -5.913951825 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.893 0.000 0.000 263.893 :1S 002: 1S -860.156884735 Ry :2S 002: 2S -108.289587093 Ry :2PP002: 2P* -96.646094463 Ry :2P 002: 2P -93.958816338 Ry :3S 002: 3S -13.047686718 Ry :3PP002: 3P* -9.136696268 Ry :3P 002: 3P -8.767684297 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255820135 Ry :2S 003: 2S -29.454299697 Ry :2PP003: 2P* -23.783539611 Ry :2P 003: 2P -23.512470357 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009612 0.000000 14883.069839 14889.079451 :RTO002: 2 39.349568 0.000000 34991.527335 35030.876903 :RTO003: 3 61.081967 0.000000 6037.130272 6098.212239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0789715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1278891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901947 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002724 :DIS : CHARGE DISTANCE ( 0.0012397 for atom 1 spin 1) 0.0007016 :BIG check (qbig,qrms,qtot) 0.413D-03 0.586D-03 0.702D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01695 DISTAN 0.0001385 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004427 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 1.0101 Expected 0.0545 Next 0.0535 All 1.0101 :INFO : Bounds 0.476D-01 0.200D+00 0.187D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 4.541 RED 1.010 PRED 0.055 NEXT 0.054 :INFO : DMIXM and Projections 0.476D-01 0.535D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.146D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.973D-03 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991910 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.907 0.000 0.000 -84.907 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.907 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.907000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE596:596. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.02621 *10**21 V / m**2 V20 TOT/SRF= 1.75475 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01311 0.00000 0.00000 -1.01311 0.00000 0.00000 0.00000 -1.01311 0.00000 0.00000 -1.01311 0.00000 0.00000 0.00000 2.02621 0.00000 0.00000 2.02621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.63031 *10**21 V / m**2 V20 TOT/SRF= 2.27792 0.00766 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31515 0.00000 0.00000 -1.31515 0.00000 0.00000 0.00000 -1.31515 0.00000 0.00000 -1.31515 0.00000 0.00000 0.00000 2.63031 0.00000 0.00000 2.63031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82543 *10**21 V / m**2 V20 TOT/SRF= -0.71485 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41272 0.00000 0.00000 0.41272 0.00000 0.00000 0.00000 0.41272 0.00000 0.00000 0.41272 0.00000 0.00000 0.00000 -0.82543 0.00000 0.00000 -0.82543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.859 0.000 0.000 -348.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936700E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936700E-02 :DEN : DENSITY INTEGRALS = -6541.711763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99562 -0.76648 v5,v5c,v5x -1.76210 -0.99562 -0.76648 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251250 -3.4251250 -3.4189100 -3.4186332 -3.4186332 :EIG00006: -3.4174729 -2.4781713 -2.0548136 -2.0548136 -2.0546935 :EIG00011: -2.0546935 -2.0546365 -2.0537709 -2.0533568 -2.0533195 :EIG00016: -2.0525117 -2.0522520 -1.0824760 -1.0824760 -1.0812551 :EIG00021: -0.3962057 -0.2535471 0.0990859 0.2383550 0.2509475 :EIG00026: 0.2509475 0.3007845 0.3412703 0.3412703 0.4096903 :EIG00031: 0.4165845 0.4629206 0.4817422 0.4817422 0.5104016 :EIG00036: 0.6163603 0.6657423 0.6657423 0.7163285 0.7707489 :EIG00041: 0.8425017 0.8547849 0.8591422 0.8878011 0.8878011 :EIG00046: 0.9089935 1.1132981 1.1964855 1.1964855 1.2130194 :EIG00051: 1.2539261 1.2539261 1.4579041 1.4732287 1.4738611 :EIG00056: 1.4738611 1.4876920 1.5587324 1.6444081 1.6869479 :EIG00061: 1.8240317 1.8338700 1.8985712 1.8985712 1.9211104 :EIG00066: 1.9211104 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250948 0.282426 2.00000000 :BAN00027: 27 0.263143 0.309403 2.00000000 :BAN00028: 28 0.294291 0.341270 2.00000000 :BAN00029: 29 0.314170 0.374268 2.00000000 :BAN00030: 30 0.349195 0.414202 2.00000000 :BAN00031: 31 0.353518 0.463045 2.00000000 :BAN00032: 32 0.396232 0.470922 2.00000000 :BAN00033: 33 0.402917 0.485068 1.96455830 :BAN00034: 34 0.427636 0.515549 1.74968353 :BAN00035: 35 0.441706 0.567783 0.27594432 :BAN00036: 36 0.465452 0.631861 0.00981384 :BAN00037: 37 0.529087 0.673304 0.00000000 :BAN00038: 38 0.534017 0.737297 0.00000000 :BAN00039: 39 0.675733 0.800606 0.00000000 :BAN00040: 40 0.728043 0.839309 0.00000000 :BAN00041: 41 0.789211 0.889474 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2204 0.0310 2.1343 4.3333 0.0000 1.2469 1.2920 1.1669 2.5145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1420 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.809540 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691606 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.630244 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2861 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777282 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724399610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318257061 Ry :2S 001: 2S -59.244612115 Ry :2PP001: 2P* -50.946604954 Ry :2P 001: 2P -50.029201057 Ry :3S 001: 3S -5.913958802 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.910 0.000 0.000 263.910 :1S 002: 1S -860.156892773 Ry :2S 002: 2S -108.289593628 Ry :2PP002: 2P* -96.646101280 Ry :2P 002: 2P -93.958823115 Ry :3S 002: 3S -13.047689309 Ry :3PP002: 3P* -9.136698824 Ry :3P 002: 3P -8.767686779 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255819342 Ry :2S 003: 2S -29.454297164 Ry :2PP003: 2P* -23.783537266 Ry :2P 003: 2P -23.512468000 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009636 0.000000 14883.070641 14889.080277 :RTO002: 2 39.349523 0.000000 34991.527491 35030.877014 :RTO003: 3 61.081936 0.000000 6037.130401 6098.212337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0789134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003625 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002574 :DIS : CHARGE DISTANCE ( 0.0011979 for atom 1 spin 1) 0.0006756 :BIG check (qbig,qrms,qtot) 0.399D-03 0.566D-03 0.676D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01697 DISTAN 0.0001339 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004281 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.9669 Expected 0.0535 Next 0.0509 All 0.9672 :INFO : Bounds 0.492D-01 0.200D+00 0.196D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.630 RED 0.967 PRED 0.054 NEXT 0.051 :INFO : DMIXM and Projections 0.492D-01 0.509D-01 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.149D-03 ANGLE= 120.0 DEGREES :DIRB : |BROYD|= 0.475D-03 |PRATT|= 0.974D-03 ANGLE= 139.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.949 0.000 0.000 -84.949 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.949 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE597:597. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.03344 *10**21 V / m**2 V20 TOT/SRF= 1.76101 -0.02446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01672 0.00000 0.00000 -1.01672 0.00000 0.00000 0.00000 -1.01672 0.00000 0.00000 -1.01672 0.00000 0.00000 0.00000 2.03344 0.00000 0.00000 2.03344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62952 *10**21 V / m**2 V20 TOT/SRF= 2.27723 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31476 0.00000 0.00000 -1.31476 0.00000 0.00000 0.00000 -1.31476 0.00000 0.00000 -1.31476 0.00000 0.00000 0.00000 2.62952 0.00000 0.00000 2.62952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82443 *10**21 V / m**2 V20 TOT/SRF= -0.71398 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41222 0.00000 0.00000 0.41222 0.00000 0.00000 0.00000 0.41222 0.00000 0.00000 0.41222 0.00000 0.00000 0.00000 -0.82443 0.00000 0.00000 -0.82443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.030 0.000 0.000 -349.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332293E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332293E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936090E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936090E-02 :DEN : DENSITY INTEGRALS = -6541.712200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74708 -0.08486 -0.66221 v5,v5c,v5x -0.74708 -0.08486 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99563 -0.76647 v5,v5c,v5x -1.76210 -0.99563 -0.76647 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251039 -3.4251039 -3.4189217 -3.4186120 -3.4186120 :EIG00006: -3.4174846 -2.4781713 -2.0548137 -2.0548137 -2.0546936 :EIG00011: -2.0546936 -2.0546364 -2.0537709 -2.0533578 -2.0533205 :EIG00016: -2.0525126 -2.0522529 -1.0824758 -1.0824758 -1.0812565 :EIG00021: -0.3962059 -0.2535479 0.0990887 0.2383675 0.2509476 :EIG00026: 0.2509476 0.3008051 0.3412707 0.3412707 0.4096864 :EIG00031: 0.4165793 0.4629438 0.4817435 0.4817435 0.5104260 :EIG00036: 0.6163573 0.6657421 0.6657421 0.7163265 0.7707537 :EIG00041: 0.8425016 0.8547904 0.8591408 0.8878009 0.8878009 :EIG00046: 0.9089907 1.1132936 1.1964887 1.1964887 1.2130215 :EIG00051: 1.2539273 1.2539273 1.4579025 1.4732260 1.4738608 :EIG00056: 1.4738608 1.4876934 1.5587354 1.6444086 1.6869450 :EIG00061: 1.8240275 1.8338702 1.8985734 1.8985734 1.9211086 :EIG00066: 1.9211086 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250948 0.282430 2.00000000 :BAN00027: 27 0.263153 0.309422 2.00000000 :BAN00028: 28 0.294295 0.341275 2.00000000 :BAN00029: 29 0.314181 0.374282 2.00000000 :BAN00030: 30 0.349204 0.414197 2.00000000 :BAN00031: 31 0.353520 0.463068 2.00000000 :BAN00032: 32 0.396240 0.470926 2.00000000 :BAN00033: 33 0.402924 0.485069 1.96455024 :BAN00034: 34 0.427637 0.515548 1.74971412 :BAN00035: 35 0.441708 0.567787 0.27592523 :BAN00036: 36 0.465457 0.631858 0.00981040 :BAN00037: 37 0.529097 0.673303 0.00000000 :BAN00038: 38 0.534027 0.737304 0.00000000 :BAN00039: 39 0.675736 0.800605 0.00000000 :BAN00040: 40 0.728043 0.839312 0.00000000 :BAN00041: 41 0.789210 0.889474 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56699 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3333 0.0000 1.2470 1.2919 1.1669 2.5146 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1420 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.799182 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.630043 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2861 0.3344 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724168276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318258312 Ry :2S 001: 2S -59.244605568 Ry :2PP001: 2P* -50.946599416 Ry :2P 001: 2P -50.029195430 Ry :3S 001: 3S -5.913948296 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.032 0.000 0.000 264.032 :1S 002: 1S -860.156889797 Ry :2S 002: 2S -108.289591704 Ry :2PP002: 2P* -96.646099177 Ry :2P 002: 2P -93.958821039 Ry :3S 002: 3S -13.047689591 Ry :3PP002: 3P* -9.136699122 Ry :3P 002: 3P -8.767687116 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255811842 Ry :2S 003: 2S -29.454293081 Ry :2PP003: 2P* -23.783532806 Ry :2P 003: 2P -23.512463564 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009626 0.000000 14883.069553 14889.079178 :RTO002: 2 39.349621 0.000000 34991.527412 35030.877033 :RTO003: 3 61.081927 0.000000 6037.130202 6098.212130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0789849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1278765 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002685 :DIS : CHARGE DISTANCE ( 0.0012636 for atom 1 spin 1) 0.0007133 :BIG check (qbig,qrms,qtot) 0.421D-03 0.597D-03 0.713D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01695 DISTAN 0.0001416 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004523 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 1.0569 Expected 0.0509 Next 0.0466 All 1.0566 :INFO : Bounds 0.466D-01 0.200D+00 0.215D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.727 RED 1.057 PRED 0.051 NEXT 0.047 :INFO : DMIXM and Projections 0.466D-01 0.466D-01 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.152D-03 ANGLE= 129.1 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.974D-03 ANGLE= 143.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901923 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991908 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.998 0.000 0.000 -84.998 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.998 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE598:598. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45109E+00 :EFG001: EFG = 2.04118 *10**21 V / m**2 V20 TOT/SRF= 1.76771 -0.02442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.02059 0.00000 0.00000 -1.02059 0.00000 0.00000 0.00000 -1.02059 0.00000 0.00000 -1.02059 0.00000 0.00000 0.00000 2.04118 0.00000 0.00000 2.04118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62905 *10**21 V / m**2 V20 TOT/SRF= 2.27682 0.00762 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31453 0.00000 0.00000 -1.31453 0.00000 0.00000 0.00000 -1.31453 0.00000 0.00000 -1.31453 0.00000 0.00000 0.00000 2.62905 0.00000 0.00000 2.62905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82369 *10**21 V / m**2 V20 TOT/SRF= -0.71334 -0.04053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41185 0.00000 0.00000 0.41185 0.00000 0.00000 0.00000 0.41185 0.00000 0.00000 0.41185 0.00000 0.00000 0.00000 -0.82369 0.00000 0.00000 -0.82369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.284 0.000 0.000 -349.284 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935646E-02 :DEN : DENSITY INTEGRALS = -6541.712544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99563 -0.99563 :VZERO:v0,v0c,v0x -0.74707 -0.08486 -0.66222 v5,v5c,v5x -0.74707 -0.08486 -0.66222 :VZERY:v0,v0c,v0x -1.76210 -0.99563 -0.76647 v5,v5c,v5x -1.76210 -0.99563 -0.76647 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4250814 -3.4250814 -3.4189348 -3.4185894 -3.4185894 :EIG00006: -3.4174977 -2.4781693 -2.0548165 -2.0548165 -2.0546964 :EIG00011: -2.0546964 -2.0546391 -2.0537736 -2.0533612 -2.0533239 :EIG00016: -2.0525158 -2.0522561 -1.0824735 -1.0824735 -1.0812557 :EIG00021: -0.3962067 -0.2535493 0.0990914 0.2383798 0.2509471 :EIG00026: 0.2509471 0.3008260 0.3412704 0.3412704 0.4096821 :EIG00031: 0.4165732 0.4629681 0.4817444 0.4817444 0.5104517 :EIG00036: 0.6163562 0.6657423 0.6657423 0.7163245 0.7707586 :EIG00041: 0.8425035 0.8547960 0.8591412 0.8878021 0.8878021 :EIG00046: 0.9089872 1.1132894 1.1964919 1.1964919 1.2130239 :EIG00051: 1.2539285 1.2539285 1.4579007 1.4732233 1.4738608 :EIG00056: 1.4738608 1.4876949 1.5587386 1.6444095 1.6869440 :EIG00061: 1.8240230 1.8338703 1.8985761 1.8985761 1.9211069 :EIG00066: 1.9211069 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250947 0.282435 2.00000000 :BAN00027: 27 0.263163 0.309441 2.00000000 :BAN00028: 28 0.294300 0.341284 2.00000000 :BAN00029: 29 0.314192 0.374296 2.00000000 :BAN00030: 30 0.349213 0.414192 2.00000000 :BAN00031: 31 0.353522 0.463092 2.00000000 :BAN00032: 32 0.396248 0.470931 2.00000000 :BAN00033: 33 0.402931 0.485070 1.96454167 :BAN00034: 34 0.427639 0.515547 1.74974297 :BAN00035: 35 0.441710 0.567791 0.27589955 :BAN00036: 36 0.465463 0.631857 0.00980580 :BAN00037: 37 0.529107 0.673303 0.00000000 :BAN00038: 38 0.534038 0.737310 0.00000000 :BAN00039: 39 0.675739 0.800604 0.00000000 :BAN00040: 40 0.728044 0.839315 0.00000000 :BAN00041: 41 0.789210 0.889475 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97393 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56700 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3333 0.0000 1.2470 1.2918 1.1668 2.5147 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1419 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.787963 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512910.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.629767 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280164 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2861 0.3344 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723974555 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318253331 Ry :2S 001: 2S -59.244594916 Ry :2PP001: 2P* -50.946589451 Ry :2P 001: 2P -50.029185406 Ry :3S 001: 3S -5.913937179 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.194 0.000 0.000 264.194 :1S 002: 1S -860.156893697 Ry :2S 002: 2S -108.289595582 Ry :2PP002: 2P* -96.646103085 Ry :2P 002: 2P -93.958824945 Ry :3S 002: 3S -13.047692647 Ry :3PP002: 3P* -9.136702166 Ry :3P 002: 3P -8.767690141 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255803746 Ry :2S 003: 2S -29.454287574 Ry :2PP003: 2P* -23.783527011 Ry :2P 003: 2P -23.512457787 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009628 0.000000 14883.068700 14889.078328 :RTO002: 2 39.349734 0.000000 34991.527422 35030.877156 :RTO003: 3 61.081906 0.000000 6037.130056 6098.211962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0790518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1278167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6906164 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901923 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002750 :DIS : CHARGE DISTANCE ( 0.0013330 for atom 1 spin 1) 0.0007513 :BIG check (qbig,qrms,qtot) 0.444D-03 0.629D-03 0.751D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01695 DISTAN 0.0001499 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004785 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 1.0583 Expected 0.0466 Next 0.0389 All 1.0579 :INFO : Bounds 0.441D-01 0.200D+00 0.257D+01 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 4.830 RED 1.058 PRED 0.047 NEXT 0.039 :INFO : DMIXM and Projections 0.441D-01 0.389D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.155D-03 ANGLE= 40.0 DEGREES :DIRB : |BROYD|= 0.958D-03 |PRATT|= 0.975D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.090 0.000 0.000 -85.090 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.090 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE599:599. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45108E+00 :EFG001: EFG = 2.02754 *10**21 V / m**2 V20 TOT/SRF= 1.75590 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.01377 0.00000 0.00000 -1.01377 0.00000 0.00000 0.00000 -1.01377 0.00000 0.00000 -1.01377 0.00000 0.00000 0.00000 2.02754 0.00000 0.00000 2.02754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.62912 *10**21 V / m**2 V20 TOT/SRF= 2.27689 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31456 0.00000 0.00000 -1.31456 0.00000 0.00000 0.00000 -1.31456 0.00000 0.00000 -1.31456 0.00000 0.00000 0.00000 2.62912 0.00000 0.00000 2.62912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82434 *10**21 V / m**2 V20 TOT/SRF= -0.71390 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 0.41217 0.00000 0.00000 0.41217 0.00000 0.00000 0.00000 -0.82434 0.00000 0.00000 -0.82434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.155 0.000 0.000 -349.155 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332325E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332325E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936017E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936017E-02 :DEN : DENSITY INTEGRALS = -6541.711722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99562 -0.99562 :VZERO:v0,v0c,v0x -0.74707 -0.08486 -0.66221 v5,v5c,v5x -0.74707 -0.08486 -0.66221 :VZERY:v0,v0c,v0x -1.76210 -0.99562 -0.76648 v5,v5c,v5x -1.76210 -0.99562 -0.76648 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4251270 -3.4251270 -3.4189125 -3.4186352 -3.4186352 :EIG00006: -3.4174754 -2.4781643 -2.0548127 -2.0548127 -2.0546926 :EIG00011: -2.0546926 -2.0546353 -2.0537698 -2.0533569 -2.0533196 :EIG00016: -2.0525118 -2.0522521 -1.0824690 -1.0824690 -1.0812498 :EIG00021: -0.3962074 -0.2535491 0.0990870 0.2383539 0.2509451 :EIG00026: 0.2509451 0.3007825 0.3412678 0.3412678 0.4096891 :EIG00031: 0.4165820 0.4629190 0.4817402 0.4817402 0.5103997 :EIG00036: 0.6163622 0.6657419 0.6657419 0.7163277 0.7707492 :EIG00041: 0.8425073 0.8547836 0.8591453 0.8878043 0.8878043 :EIG00046: 0.9089912 1.1132985 1.1964849 1.1964849 1.2130208 :EIG00051: 1.2539259 1.2539259 1.4579034 1.4732266 1.4738610 :EIG00056: 1.4738610 1.4876916 1.5587305 1.6444074 1.6869500 :EIG00061: 1.8240307 1.8338702 1.8985720 1.8985720 1.9211101 :EIG00066: 1.9211101 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250945 0.282426 2.00000000 :BAN00027: 27 0.263142 0.309401 2.00000000 :BAN00028: 28 0.294289 0.341268 2.00000000 :BAN00029: 29 0.314168 0.374265 2.00000000 :BAN00030: 30 0.349193 0.414200 2.00000000 :BAN00031: 31 0.353515 0.463043 2.00000000 :BAN00032: 32 0.396231 0.470923 2.00000000 :BAN00033: 33 0.402915 0.485066 1.96456215 :BAN00034: 34 0.427634 0.515549 1.74968564 :BAN00035: 35 0.441703 0.567782 0.27594334 :BAN00036: 36 0.465452 0.631863 0.00980887 :BAN00037: 37 0.529085 0.673303 0.00000000 :BAN00038: 38 0.534015 0.737297 0.00000000 :BAN00039: 39 0.675733 0.800606 0.00000000 :BAN00040: 40 0.728046 0.839311 0.00000000 :BAN00041: 41 0.789212 0.889477 0.00000000 Energy to separate low and high energystates: 0.04909 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56698 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2204 0.0310 2.1343 4.3333 0.0000 1.2469 1.2920 1.1669 2.5145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1421 0.3934 0.0241 0.3051 :VZZ001: EFG INSIDE SPHERE 1 = 1.809251 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0058 2.0047 2.0034 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4411 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2785 1.5006 0.2531 0.0646 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.630710 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280130 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2937 0.0100 1.9739 3.9450 0.0000 0.0532 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2389 0.1001 0.2645 0.2860 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777143 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724409360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318277553 Ry :2S 001: 2S -59.244622906 Ry :2PP001: 2P* -50.946617067 Ry :2P 001: 2P -50.029213052 Ry :3S 001: 3S -5.913960945 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.108 0.000 0.000 264.108 :1S 002: 1S -860.156887678 Ry :2S 002: 2S -108.289589882 Ry :2PP002: 2P* -96.646097294 Ry :2P 002: 2P -93.958819164 Ry :3S 002: 3S -13.047688557 Ry :3PP002: 3P* -9.136698096 Ry :3P 002: 3P -8.767686105 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255800481 Ry :2S 003: 2S -29.454283597 Ry :2PP003: 2P* -23.783523109 Ry :2P 003: 2P -23.512453880 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009646 0.000000 14883.069893 14889.079539 :RTO002: 2 39.349538 0.000000 34991.527512 35030.877049 :RTO003: 3 61.081853 0.000000 6037.130172 6098.212025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0788960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1279549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6905730 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2801302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002494 :DIS : CHARGE DISTANCE ( 0.0011931 for atom 1 spin 1) 0.0006727 :BIG check (qbig,qrms,qtot) 0.398D-03 0.563D-03 0.673D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01694 DISTAN 0.0001337 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0004268 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.8919 Expected 0.0389 Next 0.0290 All 0.8919 :INFO : Bounds 0.494D-01 0.200D+00 0.345D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.939 RED 0.892 PRED 0.039 NEXT 0.029 :INFO : DMIXM and Projections 0.494D-01 0.290D-01 :DIRP : |BROYD|= 0.851D-03 |PRATT|= 0.159D-03 ANGLE= 37.9 DEGREES :DIRB : |BROYD|= 0.317D-02 |PRATT|= 0.975D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902055 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.991925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.047 0.000 0.000 -85.047 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.047 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.047000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE600:600. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45106E+00 :EFG001: EFG = 1.98449 *10**21 V / m**2 V20 TOT/SRF= 1.71862 -0.02473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99224 0.00000 0.00000 -0.99224 0.00000 0.00000 0.00000 -0.99224 0.00000 0.00000 -0.99224 0.00000 0.00000 0.00000 1.98449 0.00000 0.00000 1.98449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.62843 *10**21 V / m**2 V20 TOT/SRF= 2.27629 0.00768 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31422 0.00000 0.00000 -1.31422 0.00000 0.00000 0.00000 -1.31422 0.00000 0.00000 -1.31422 0.00000 0.00000 0.00000 2.62843 0.00000 0.00000 2.62843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37888E+00 :EFG003: EFG = -0.82538 *10**21 V / m**2 V20 TOT/SRF= -0.71480 -0.04058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41269 0.00000 0.00000 0.41269 0.00000 0.00000 0.00000 0.41269 0.00000 0.00000 0.41269 0.00000 0.00000 0.00000 -0.82538 0.00000 0.00000 -0.82538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.178 0.000 0.000 -349.178 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936537E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936537E-02 :DEN : DENSITY INTEGRALS = -6541.708705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99558 -0.99558 :VZERO:v0,v0c,v0x -0.74706 -0.08485 -0.66221 v5,v5c,v5x -0.74706 -0.08485 -0.66221 :VZERY:v0,v0c,v0x -1.76208 -0.99558 -0.76650 v5,v5c,v5x -1.76208 -0.99558 -0.76650 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252804 -3.4252804 -3.4188439 -3.4187890 -3.4187890 :EIG00006: -3.4174067 -2.4781366 -2.0548035 -2.0548035 -2.0546834 :EIG00011: -2.0546834 -2.0546259 -2.0537603 -2.0533468 -2.0533095 :EIG00016: -2.0525024 -2.0522427 -1.0824428 -1.0824428 -1.0812207 :EIG00021: -0.3962128 -0.2535520 0.0990734 0.2382655 0.2509345 :EIG00026: 0.2509345 0.3006351 0.3412548 0.3412548 0.4097096 :EIG00031: 0.4166064 0.4627543 0.4817224 0.4817224 0.5102252 :EIG00036: 0.6163868 0.6657404 0.6657404 0.7163372 0.7707178 :EIG00041: 0.8425299 0.8547404 0.8591648 0.8878173 0.8878173 :EIG00046: 0.9090007 1.1133299 1.1964607 1.1964607 1.2130125 :EIG00051: 1.2539171 1.2539171 1.4579112 1.4732348 1.4738619 :EIG00056: 1.4738619 1.4876800 1.5587014 1.6444001 1.6869747 :EIG00061: 1.8240546 1.8338698 1.8985596 1.8985596 1.9211208 :EIG00066: 1.9211208 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250934 0.282393 2.00000000 :BAN00027: 27 0.263071 0.309263 2.00000000 :BAN00028: 28 0.294253 0.341255 2.00000000 :BAN00029: 29 0.314094 0.374160 2.00000000 :BAN00030: 30 0.349124 0.414221 2.00000000 :BAN00031: 31 0.353490 0.462878 2.00000000 :BAN00032: 32 0.396172 0.470898 2.00000000 :BAN00033: 33 0.402861 0.485047 1.96463180 :BAN00034: 34 0.427617 0.515554 1.74948657 :BAN00035: 35 0.441676 0.567751 0.27607193 :BAN00036: 36 0.465417 0.631887 0.00980919 :BAN00037: 37 0.529011 0.673303 0.00000000 :BAN00038: 38 0.533938 0.737253 0.00000000 :BAN00039: 39 0.675713 0.800615 0.00000000 :BAN00040: 40 0.728055 0.839299 0.00000000 :BAN00041: 41 0.789219 0.889491 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56693 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.129338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2209 0.0310 2.1342 4.3333 0.0000 1.2465 1.2930 1.1674 2.5140 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2523 6.1425 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.878531 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512710.0175 0.0105 0.4926 1.0201 0.0000 2.0058 2.0047 2.0034 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.5004 0.2531 0.0646 0.3720 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.634287 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9189 0.2936 0.0100 1.9739 3.9450 0.0000 0.0531 0.0623 0.0430 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2388 0.1001 0.2645 0.2859 0.3343 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777438 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725960292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318374617 Ry :2S 001: 2S -59.244724194 Ry :2PP001: 2P* -50.946718206 Ry :2P 001: 2P -50.029314196 Ry :3S 001: 3S -5.914042727 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.103 0.000 0.000 264.103 :1S 002: 1S -860.156872706 Ry :2S 002: 2S -108.289575917 Ry :2PP002: 2P* -96.646083068 Ry :2P 002: 2P -93.958804965 Ry :3S 002: 3S -13.047678775 Ry :3PP002: 3P* -9.136688361 Ry :3P 002: 3P -8.767676456 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255766324 Ry :2S 003: 2S -29.454252100 Ry :2PP003: 2P* -23.783491300 Ry :2P 003: 2P -23.512422090 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009737 0.000000 14883.073075 14889.082812 :RTO002: 2 39.348931 0.000000 34991.527967 35030.876898 :RTO003: 3 61.081557 0.000000 6037.130331 6098.211888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0783455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1284411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904294 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2799958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902055 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001475 :DIS : CHARGE DISTANCE ( 0.0007232 for atom 1 spin 1) 0.0004067 :BIG check (qbig,qrms,qtot) 0.241D-03 0.341D-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 10.01692 DISTAN 0.0000809 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0002552 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.545D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.6017 Expected 0.0290 Next 0.0894 All 0.5981 :INFO : Bounds 0.826D-01 0.200D+00 0.112D+01 0.826D-01 :DIRM : MEMORY 8/8 RESCALE 5.450 RED 0.602 PRED 0.029 NEXT 0.089 :INFO : DMIXM and Projections 0.826D-01 0.894D-01 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.177D-03 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.469D-02 |PRATT|= 0.978D-03 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.075 0.000 0.000 -85.075 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.075 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE601:601. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.91937 *10**21 V / m**2 V20 TOT/SRF= 1.66222 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95969 0.00000 0.00000 -0.95969 0.00000 0.00000 0.00000 -0.95969 0.00000 0.00000 -0.95969 0.00000 0.00000 0.00000 1.91937 0.00000 0.00000 1.91937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62898 *10**21 V / m**2 V20 TOT/SRF= 2.27676 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31449 0.00000 0.00000 -1.31449 0.00000 0.00000 0.00000 -1.31449 0.00000 0.00000 -1.31449 0.00000 0.00000 0.00000 2.62898 0.00000 0.00000 2.62898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.82770 *10**21 V / m**2 V20 TOT/SRF= -0.71681 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41385 0.00000 0.00000 0.41385 0.00000 0.00000 0.00000 0.41385 0.00000 0.00000 0.41385 0.00000 0.00000 0.00000 -0.82770 0.00000 0.00000 -0.82770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.767 0.000 0.000 -348.767 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331858E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937725E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937725E-02 :DEN : DENSITY INTEGRALS = -6541.704077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74704 -0.08485 -0.66219 v5,v5c,v5x -0.74704 -0.08485 -0.66219 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255072 -3.4255072 -3.4190166 -3.4190166 -3.4187417 :EIG00006: -3.4173043 -2.4781044 -2.0547922 -2.0547922 -2.0546721 :EIG00011: -2.0546721 -2.0546145 -2.0537489 -2.0533330 -2.0532956 :EIG00016: -2.0524897 -2.0522300 -1.0824129 -1.0824129 -1.0811845 :EIG00021: -0.3962192 -0.2535542 0.0990511 0.2381354 0.2509206 :EIG00026: 0.2509206 0.3004181 0.3412380 0.3412380 0.4097397 :EIG00031: 0.4166440 0.4625107 0.4816973 0.4816973 0.5099674 :EIG00036: 0.6164198 0.6657373 0.6657373 0.7163520 0.7706698 :EIG00041: 0.8425559 0.8546776 0.8591890 0.8878325 0.8878325 :EIG00046: 0.9090171 1.1133755 1.1964250 1.1964250 1.2129974 :EIG00051: 1.2539039 1.2539039 1.4579230 1.4732493 1.4738627 :EIG00056: 1.4738627 1.4876632 1.5586600 1.6443897 1.6870073 :EIG00061: 1.8240913 1.8338690 1.8985400 1.8985400 1.9211368 :EIG00066: 1.9211368 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282346 2.00000000 :BAN00027: 27 0.262966 0.309060 2.00000000 :BAN00028: 28 0.294201 0.341238 2.00000000 :BAN00029: 29 0.314014 0.374006 2.00000000 :BAN00030: 30 0.349024 0.414253 2.00000000 :BAN00031: 31 0.353455 0.462634 2.00000000 :BAN00032: 32 0.396086 0.470859 2.00000000 :BAN00033: 33 0.402781 0.485019 1.96473141 :BAN00034: 34 0.427591 0.515561 1.74919170 :BAN00035: 35 0.441637 0.567704 0.27626256 :BAN00036: 36 0.465365 0.631918 0.00981432 :BAN00037: 37 0.528901 0.673301 0.00000000 :BAN00038: 38 0.533825 0.737186 0.00000000 :BAN00039: 39 0.675682 0.800627 0.00000000 :BAN00040: 40 0.728064 0.839280 0.00000000 :BAN00041: 41 0.789228 0.889507 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2216 0.0310 2.1342 4.3333 0.0000 1.2460 1.2943 1.1682 2.5131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2177 0.3981 0.2522 6.1432 0.3933 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 1.981345 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512510.0175 0.0105 0.4925 1.0200 0.0000 2.0058 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2784 1.5003 0.2530 0.0646 0.3720 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.639017 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279809 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1001 0.2644 0.2858 0.3342 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.777994 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728327441 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9742016989 = 26.2729077701 sum_i Sigma_oo(i)*n(i)/2= 82.5408139157 *n/2= 82.5406621756 :EORB -0.671257367902 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318496794 Ry :2S 001: 2S -59.244864506 Ry :2PP001: 2P* -50.946856716 Ry :2P 001: 2P -50.029452856 Ry :3S 001: 3S -5.914163631 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.812 0.000 0.000 263.812 :1S 002: 1S -860.156858163 Ry :2S 002: 2S -108.289561207 Ry :2PP002: 2P* -96.646068274 Ry :2P 002: 2P -93.958790169 Ry :3S 002: 3S -13.047666398 Ry :3PP002: 3P* -9.136676019 Ry :3P 002: 3P -8.767664170 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255739301 Ry :2S 003: 2S -29.454222444 Ry :2PP003: 2P* -23.783461915 Ry :2P 003: 2P -23.512392688 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009854 0.000000 14883.077905 14889.087759 :RTO002: 2 39.348031 0.000000 34991.528575 35030.876607 :RTO003: 3 61.081221 0.000000 6037.130755 6098.211976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0775399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902167 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0000780 for atom 1 spin 1) 0.0000432 :BIG check (qbig,qrms,qtot) 0.260D-04 0.368D-04 0.432D-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 10.01688 DISTAN 0.0000219 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000166 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.1972 Expected 0.0894 Next 0.9612 All 0.0771 :INFO : Bounds 0.165D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.691 RED 0.197 PRED 0.089 NEXT 0.961 :INFO : DMIXM and Projections 0.104D+00 0.961D+00 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.522D-04 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.945D-04 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.992184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.955 0.000 0.000 -84.955 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.955 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.955000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE602:602. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.91906 *10**21 V / m**2 V20 TOT/SRF= 1.66196 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95953 0.00000 0.00000 -0.95953 0.00000 0.00000 0.00000 -0.95953 0.00000 0.00000 -0.95953 0.00000 0.00000 0.00000 1.91906 0.00000 0.00000 1.91906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62968 *10**21 V / m**2 V20 TOT/SRF= 2.27737 0.00779 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31484 0.00000 0.00000 -1.31484 0.00000 0.00000 0.00000 -1.31484 0.00000 0.00000 -1.31484 0.00000 0.00000 0.00000 2.62968 0.00000 0.00000 2.62968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.82748 *10**21 V / m**2 V20 TOT/SRF= -0.71662 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41374 0.00000 0.00000 0.41374 0.00000 0.00000 0.00000 0.41374 0.00000 0.00000 0.41374 0.00000 0.00000 0.00000 -0.82748 0.00000 0.00000 -0.82748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.655 0.000 0.000 -348.655 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331872E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937522E-02 :DEN : DENSITY INTEGRALS = -6541.703781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74705 -0.08485 -0.66219 v5,v5c,v5x -0.74705 -0.08485 -0.66219 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255088 -3.4255088 -3.4190181 -3.4190181 -3.4187418 :EIG00006: -3.4173045 -2.4781055 -2.0547962 -2.0547962 -2.0546762 :EIG00011: -2.0546762 -2.0546186 -2.0537531 -2.0533365 -2.0532992 :EIG00016: -2.0524933 -2.0522336 -1.0824139 -1.0824139 -1.0811852 :EIG00021: -0.3962197 -0.2535546 0.0990497 0.2381342 0.2509202 :EIG00026: 0.2509202 0.3004165 0.3412378 0.3412378 0.4097392 :EIG00031: 0.4166438 0.4625089 0.4816969 0.4816969 0.5099657 :EIG00036: 0.6164195 0.6657367 0.6657367 0.7163520 0.7706684 :EIG00041: 0.8425552 0.8546772 0.8591883 0.8878321 0.8878321 :EIG00046: 0.9090171 1.1133757 1.1964242 1.1964242 1.2129959 :EIG00051: 1.2539034 1.2539034 1.4579223 1.4732498 1.4738625 :EIG00056: 1.4738625 1.4876629 1.5586599 1.6443896 1.6870063 :EIG00061: 1.8240918 1.8338687 1.8985393 1.8985393 1.9211371 :EIG00066: 1.9211371 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250920 0.282345 2.00000000 :BAN00027: 27 0.262965 0.309059 2.00000000 :BAN00028: 28 0.294200 0.341238 2.00000000 :BAN00029: 29 0.314014 0.374004 2.00000000 :BAN00030: 30 0.349023 0.414253 2.00000000 :BAN00031: 31 0.353454 0.462632 2.00000000 :BAN00032: 32 0.396085 0.470858 2.00000000 :BAN00033: 33 0.402780 0.485019 1.96473089 :BAN00034: 34 0.427590 0.515560 1.74919061 :BAN00035: 35 0.441637 0.567703 0.27626229 :BAN00036: 36 0.465363 0.631918 0.00981621 :BAN00037: 37 0.528900 0.673300 0.00000000 :BAN00038: 38 0.533824 0.737185 0.00000000 :BAN00039: 39 0.675681 0.800627 0.00000000 :BAN00040: 40 0.728063 0.839279 0.00000000 :BAN00041: 41 0.789228 0.889507 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56667 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131488 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2233 0.0310 2.1341 4.3332 0.0000 1.2455 1.2988 1.1684 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1449 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.173978 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.650087 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279271 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2854 0.3340 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782572 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730686085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318487959 Ry :2S 001: 2S -59.244860621 Ry :2PP001: 2P* -50.946852169 Ry :2P 001: 2P -50.029448369 Ry :3S 001: 3S -5.914164697 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.739 0.000 0.000 263.739 :1S 002: 1S -860.156867599 Ry :2S 002: 2S -108.289569261 Ry :2PP002: 2P* -96.646076600 Ry :2P 002: 2P -93.958798460 Ry :3S 002: 3S -13.047670537 Ry :3PP002: 3P* -9.136680118 Ry :3P 002: 3P -8.767668194 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255745655 Ry :2S 003: 2S -29.454226319 Ry :2PP003: 2P* -23.783466067 Ry :2P 003: 2P -23.512396822 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008820 0.000000 14883.077310 14889.086129 :RTO002: 2 39.343584 0.000000 34991.528617 35030.872201 :RTO003: 3 61.080298 0.000000 6037.130746 6098.211043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305914 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010205 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003406 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003888 :DIS : CHARGE DISTANCE ( 0.0010205 for atom 1 spin 1) 0.0006222 :BIG check (qbig,qrms,qtot) 0.340D-03 0.497D-03 0.622D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01686 DISTAN 0.0001453 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003535 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 15.7656 Expected 0.9612 Next 0.0533 All 18.1798 :INFO : Bounds 0.520D-01 0.200D+00 0.188D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.638 RED 15.766 PRED 0.961 NEXT 0.053 :INFO : DMIXM and Projections 0.520D-01 0.533D-01 :DIRP : |BROYD|= 0.364D-04 |PRATT|= 0.171D-03 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.856D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989512 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.916 0.000 0.000 -84.916 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.916 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.916000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE603:603. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.92113 *10**21 V / m**2 V20 TOT/SRF= 1.66375 -0.02507 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.96056 0.00000 0.00000 -0.96056 0.00000 0.00000 0.00000 -0.96056 0.00000 0.00000 -0.96056 0.00000 0.00000 0.00000 1.92113 0.00000 0.00000 1.92113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.62924 *10**21 V / m**2 V20 TOT/SRF= 2.27699 0.00778 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31462 0.00000 0.00000 -1.31462 0.00000 0.00000 0.00000 -1.31462 0.00000 0.00000 -1.31462 0.00000 0.00000 0.00000 2.62924 0.00000 0.00000 2.62924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37891E+00 :EFG003: EFG = -0.82749 *10**21 V / m**2 V20 TOT/SRF= -0.71663 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41375 0.00000 0.00000 0.41375 0.00000 0.00000 0.00000 0.41375 0.00000 0.00000 0.41375 0.00000 0.00000 0.00000 -0.82749 0.00000 0.00000 -0.82749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.712 0.000 0.000 -348.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937579E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937579E-02 :DEN : DENSITY INTEGRALS = -6541.704102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74705 -0.08485 -0.66219 v5,v5c,v5x -0.74705 -0.08485 -0.66219 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255006 -3.4255006 -3.4190099 -3.4190099 -3.4187437 :EIG00006: -3.4173064 -2.4781065 -2.0547943 -2.0547943 -2.0546743 :EIG00011: -2.0546743 -2.0546167 -2.0537511 -2.0533350 -2.0532976 :EIG00016: -2.0524917 -2.0522320 -1.0824149 -1.0824149 -1.0811865 :EIG00021: -0.3962191 -0.2535542 0.0990512 0.2381392 0.2509213 :EIG00026: 0.2509213 0.3004244 0.3412388 0.3412388 0.4097392 :EIG00031: 0.4166436 0.4625177 0.4816984 0.4816984 0.5099749 :EIG00036: 0.6164181 0.6657372 0.6657372 0.7163515 0.7706707 :EIG00041: 0.8425542 0.8546796 0.8591875 0.8878315 0.8878315 :EIG00046: 0.9090170 1.1133741 1.1964258 1.1964258 1.2129971 :EIG00051: 1.2539041 1.2539041 1.4579224 1.4732491 1.4738625 :EIG00056: 1.4738625 1.4876636 1.5586613 1.6443900 1.6870053 :EIG00061: 1.8240906 1.8338690 1.8985402 1.8985402 1.9211365 :EIG00066: 1.9211365 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250921 0.282347 2.00000000 :BAN00027: 27 0.262969 0.309066 2.00000000 :BAN00028: 28 0.294202 0.341239 2.00000000 :BAN00029: 29 0.314017 0.374010 2.00000000 :BAN00030: 30 0.349027 0.414253 2.00000000 :BAN00031: 31 0.353456 0.462641 2.00000000 :BAN00032: 32 0.396089 0.470860 2.00000000 :BAN00033: 33 0.402784 0.485021 1.96472744 :BAN00034: 34 0.427592 0.515561 1.74919914 :BAN00035: 35 0.441639 0.567705 0.27625729 :BAN00036: 36 0.465366 0.631917 0.00981613 :BAN00037: 37 0.528904 0.673301 0.00000000 :BAN00038: 38 0.533829 0.737188 0.00000000 :BAN00039: 39 0.675682 0.800626 0.00000000 :BAN00040: 40 0.728063 0.839280 0.00000000 :BAN00041: 41 0.789227 0.889506 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56667 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2232 0.0310 2.1341 4.3332 0.0000 1.2456 1.2987 1.1684 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1448 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.170811 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.650028 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279280 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2854 0.3340 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782559 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730534612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318489302 Ry :2S 001: 2S -59.244858288 Ry :2PP001: 2P* -50.946850313 Ry :2P 001: 2P -50.029446470 Ry :3S 001: 3S -5.914159748 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.780 0.000 0.000 263.780 :1S 002: 1S -860.156862618 Ry :2S 002: 2S -108.289565102 Ry :2PP002: 2P* -96.646072282 Ry :2P 002: 2P -93.958794164 Ry :3S 002: 3S -13.047668614 Ry :3PP002: 3P* -9.136678217 Ry :3P 002: 3P -8.767666336 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255743333 Ry :2S 003: 2S -29.454225598 Ry :2PP003: 2P* -23.783465169 Ry :2P 003: 2P -23.512395935 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008811 0.000000 14883.077462 14889.086273 :RTO002: 2 39.343600 0.000000 34991.528577 35030.872177 :RTO003: 3 61.080303 0.000000 6037.130729 6098.211032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1305618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814262 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003815 :DIS : CHARGE DISTANCE ( 0.0009926 for atom 1 spin 1) 0.0006062 :BIG check (qbig,qrms,qtot) 0.331D-03 0.483D-03 0.606D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01687 DISTAN 0.0001439 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003458 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 0.9842 Expected 0.0533 Next 0.0427 All 0.9786 :INFO : Bounds 0.532D-01 0.200D+00 0.234D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.578 RED 0.984 PRED 0.053 NEXT 0.043 :INFO : DMIXM and Projections 0.532D-01 0.427D-01 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.171D-03 ANGLE= 103.7 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.856D-03 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902194 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.932 0.000 0.000 -84.932 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.932 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.932000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE604:604. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.91947 *10**21 V / m**2 V20 TOT/SRF= 1.66231 -0.02509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95973 0.00000 0.00000 -0.95973 0.00000 0.00000 0.00000 -0.95973 0.00000 0.00000 -0.95973 0.00000 0.00000 0.00000 1.91947 0.00000 0.00000 1.91947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63112 *10**21 V / m**2 V20 TOT/SRF= 2.27861 0.00780 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31556 0.00000 0.00000 -1.31556 0.00000 0.00000 0.00000 -1.31556 0.00000 0.00000 -1.31556 0.00000 0.00000 0.00000 2.63112 0.00000 0.00000 2.63112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.82703 *10**21 V / m**2 V20 TOT/SRF= -0.71623 -0.04064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41351 0.00000 0.00000 0.41351 0.00000 0.00000 0.00000 0.41351 0.00000 0.00000 0.41351 0.00000 0.00000 0.00000 -0.82703 0.00000 0.00000 -0.82703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.538 0.000 0.000 -348.538 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937083E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937083E-02 :DEN : DENSITY INTEGRALS = -6541.703265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08485 -0.08485 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74704 -0.08485 -0.66220 v5,v5c,v5x -0.74704 -0.08485 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255106 -3.4255106 -3.4190200 -3.4190200 -3.4187466 :EIG00006: -3.4173093 -2.4781049 -2.0548040 -2.0548040 -2.0546839 :EIG00011: -2.0546839 -2.0546267 -2.0537612 -2.0533434 -2.0533060 :EIG00016: -2.0525001 -2.0522404 -1.0824132 -1.0824132 -1.0811842 :EIG00021: -0.3962212 -0.2535559 0.0990470 0.2381318 0.2509180 :EIG00026: 0.2509180 0.3004143 0.3412360 0.3412360 0.4097359 :EIG00031: 0.4166404 0.4625066 0.4816944 0.4816944 0.5099641 :EIG00036: 0.6164207 0.6657355 0.6657355 0.7163517 0.7706660 :EIG00041: 0.8425567 0.8546761 0.8591887 0.8878330 0.8878330 :EIG00046: 0.9090156 1.1133758 1.1964227 1.1964227 1.2129937 :EIG00051: 1.2539025 1.2539025 1.4579204 1.4732503 1.4738622 :EIG00056: 1.4738622 1.4876623 1.5586597 1.6443897 1.6870060 :EIG00061: 1.8240916 1.8338678 1.8985388 1.8985388 1.9211372 :EIG00066: 1.9211372 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250918 0.282344 2.00000000 :BAN00027: 27 0.262963 0.309056 2.00000000 :BAN00028: 28 0.294199 0.341236 2.00000000 :BAN00029: 29 0.314012 0.374002 2.00000000 :BAN00030: 30 0.349021 0.414250 2.00000000 :BAN00031: 31 0.353451 0.462630 2.00000000 :BAN00032: 32 0.396082 0.470857 2.00000000 :BAN00033: 33 0.402777 0.485016 1.96473160 :BAN00034: 34 0.427587 0.515557 1.74919489 :BAN00035: 35 0.441633 0.567701 0.27625727 :BAN00036: 36 0.465360 0.631918 0.00981624 :BAN00037: 37 0.528897 0.673299 0.00000000 :BAN00038: 38 0.533822 0.737183 0.00000000 :BAN00039: 39 0.675679 0.800627 0.00000000 :BAN00040: 40 0.728064 0.839279 0.00000000 :BAN00041: 41 0.789227 0.889507 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56667 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2233 0.0310 2.1341 4.3332 0.0000 1.2455 1.2988 1.1684 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1449 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.173028 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.649760 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279262 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2854 0.3340 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782527 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.730925417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318468057 Ry :2S 001: 2S -59.244851269 Ry :2PP001: 2P* -50.946841374 Ry :2P 001: 2P -50.029437704 Ry :3S 001: 3S -5.914167433 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.656 0.000 0.000 263.656 :1S 002: 1S -860.156885930 Ry :2S 002: 2S -108.289584917 Ry :2PP002: 2P* -96.646092788 Ry :2P 002: 2P -93.958814581 Ry :3S 002: 3S -13.047678514 Ry :3PP002: 3P* -9.136688021 Ry :3P 002: 3P -8.767675949 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255755353 Ry :2S 003: 2S -29.454231057 Ry :2PP003: 2P* -23.783471359 Ry :2P 003: 2P -23.512402079 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008840 0.000000 14883.076029 14889.084869 :RTO002: 2 39.343637 0.000000 34991.528669 35030.872306 :RTO003: 3 61.080311 0.000000 6037.130729 6098.211040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898374 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902194 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003987 :DIS : CHARGE DISTANCE ( 0.0010437 for atom 1 spin 1) 0.0006352 :BIG check (qbig,qrms,qtot) 0.348D-03 0.508D-03 0.635D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01684 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003562 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 1.0243 Expected 0.0427 Next 0.0353 All 1.0296 :INFO : Bounds 0.516D-01 0.200D+00 0.283D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.522 RED 1.024 PRED 0.043 NEXT 0.035 :INFO : DMIXM and Projections 0.516D-01 0.353D-01 :DIRP : |BROYD|= 0.714D-04 |PRATT|= 0.167D-03 ANGLE= 114.4 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.856D-03 ANGLE= 119.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.882 0.000 0.000 -84.882 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.882 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE605:605. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.91853 *10**21 V / m**2 V20 TOT/SRF= 1.66149 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95926 0.00000 0.00000 -0.95926 0.00000 0.00000 0.00000 -0.95926 0.00000 0.00000 -0.95926 0.00000 0.00000 0.00000 1.91853 0.00000 0.00000 1.91853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63126 *10**21 V / m**2 V20 TOT/SRF= 2.27874 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31563 0.00000 0.00000 -1.31563 0.00000 0.00000 0.00000 -1.31563 0.00000 0.00000 -1.31563 0.00000 0.00000 0.00000 2.63126 0.00000 0.00000 2.63126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37892E+00 :EFG003: EFG = -0.82640 *10**21 V / m**2 V20 TOT/SRF= -0.71568 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41320 0.00000 0.00000 0.41320 0.00000 0.00000 0.00000 0.41320 0.00000 0.00000 0.41320 0.00000 0.00000 0.00000 -0.82640 0.00000 0.00000 -0.82640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 348.654 0.000 0.000 -348.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936628E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936628E-02 :DEN : DENSITY INTEGRALS = -6541.703201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08484 -0.08484 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74704 -0.08484 -0.66220 v5,v5c,v5x -0.74704 -0.08484 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255150 -3.4255150 -3.4190244 -3.4190244 -3.4187448 :EIG00006: -3.4173074 -2.4781009 -2.0548054 -2.0548054 -2.0546853 :EIG00011: -2.0546853 -2.0546281 -2.0537626 -2.0533447 -2.0533073 :EIG00016: -2.0525014 -2.0522417 -1.0824089 -1.0824089 -1.0811807 :EIG00021: -0.3962227 -0.2535574 0.0990462 0.2381279 0.2509167 :EIG00026: 0.2509167 0.3004088 0.3412344 0.3412344 0.4097364 :EIG00031: 0.4166406 0.4625012 0.4816932 0.4816932 0.5099589 :EIG00036: 0.6164232 0.6657360 0.6657360 0.7163515 0.7706647 :EIG00041: 0.8425607 0.8546741 0.8591910 0.8878352 0.8878352 :EIG00046: 0.9090149 1.1133773 1.1964212 1.1964212 1.2129937 :EIG00051: 1.2539019 1.2539019 1.4579196 1.4732499 1.4738625 :EIG00056: 1.4738625 1.4876616 1.5586584 1.6443895 1.6870081 :EIG00061: 1.8240918 1.8338673 1.8985385 1.8985385 1.9211376 :EIG00066: 1.9211376 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250917 0.282343 2.00000000 :BAN00027: 27 0.262960 0.309051 2.00000000 :BAN00028: 28 0.294197 0.341234 2.00000000 :BAN00029: 29 0.314010 0.373998 2.00000000 :BAN00030: 30 0.349017 0.414250 2.00000000 :BAN00031: 31 0.353449 0.462625 2.00000000 :BAN00032: 32 0.396080 0.470856 2.00000000 :BAN00033: 33 0.402775 0.485015 1.96473537 :BAN00034: 34 0.427586 0.515557 1.74918946 :BAN00035: 35 0.441632 0.567700 0.27625857 :BAN00036: 36 0.465359 0.631921 0.00981659 :BAN00037: 37 0.528895 0.673300 0.00000000 :BAN00038: 38 0.533819 0.737181 0.00000000 :BAN00039: 39 0.675678 0.800627 0.00000000 :BAN00040: 40 0.728066 0.839279 0.00000000 :BAN00041: 41 0.789229 0.889509 0.00000000 Energy to separate low and high energystates: 0.04905 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97384 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56666 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2233 0.0310 2.1341 4.3332 0.0000 1.2455 1.2988 1.1684 2.5106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1449 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.174965 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.649885 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2854 0.3339 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731003004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318465128 Ry :2S 001: 2S -59.244849765 Ry :2PP001: 2P* -50.946839654 Ry :2P 001: 2P -50.029436004 Ry :3S 001: 3S -5.914169626 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.726 0.000 0.000 263.726 :1S 002: 1S -860.156888205 Ry :2S 002: 2S -108.289587058 Ry :2PP002: 2P* -96.646094969 Ry :2P 002: 2P -93.958816758 Ry :3S 002: 3S -13.047679917 Ry :3PP002: 3P* -9.136689416 Ry :3P 002: 3P -8.767677329 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255750580 Ry :2S 003: 2S -29.454226465 Ry :2PP003: 2P* -23.783466748 Ry :2P 003: 2P -23.512397470 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008863 0.000000 14883.075208 14889.084070 :RTO002: 2 39.343643 0.000000 34991.528664 35030.872307 :RTO003: 3 61.080277 0.000000 6037.130635 6098.210912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0759004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306311 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898345 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004075 :DIS : CHARGE DISTANCE ( 0.0010587 for atom 1 spin 1) 0.0006446 :BIG check (qbig,qrms,qtot) 0.353D-03 0.515D-03 0.645D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01682 DISTAN 0.0001491 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003609 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 1.0153 Expected 0.0353 Next 0.0233 All 1.0135 :INFO : Bounds 0.509D-01 0.200D+00 0.429D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.468 RED 1.015 PRED 0.035 NEXT 0.023 :INFO : DMIXM and Projections 0.509D-01 0.233D-01 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.165D-03 ANGLE= 116.4 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.855D-03 ANGLE= 122.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902229 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989520 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 84.928 0.000 0.000 -84.928 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.928 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE606:606. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.91534 *10**21 V / m**2 V20 TOT/SRF= 1.65873 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95767 0.00000 0.00000 -0.95767 0.00000 0.00000 0.00000 -0.95767 0.00000 0.00000 -0.95767 0.00000 0.00000 0.00000 1.91534 0.00000 0.00000 1.91534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63138 *10**21 V / m**2 V20 TOT/SRF= 2.27884 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31569 0.00000 0.00000 -1.31569 0.00000 0.00000 0.00000 -1.31569 0.00000 0.00000 -1.31569 0.00000 0.00000 0.00000 2.63138 0.00000 0.00000 2.63138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.82455 *10**21 V / m**2 V20 TOT/SRF= -0.71409 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41228 0.00000 0.00000 0.41228 0.00000 0.00000 0.00000 0.41228 0.00000 0.00000 0.41228 0.00000 0.00000 0.00000 -0.82455 0.00000 0.00000 -0.82455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.017 0.000 0.000 -349.017 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331916E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331916E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935336E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935336E-02 :DEN : DENSITY INTEGRALS = -6541.703139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74703 -0.08482 -0.66220 v5,v5c,v5x -0.74703 -0.08482 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255287 -3.4255287 -3.4190380 -3.4190380 -3.4187377 :EIG00006: -3.4173004 -2.4780892 -2.0548072 -2.0548072 -2.0546872 :EIG00011: -2.0546872 -2.0546299 -2.0537644 -2.0533465 -2.0533091 :EIG00016: -2.0525033 -2.0522436 -1.0823968 -1.0823968 -1.0811708 :EIG00021: -0.3962267 -0.2535611 0.0990444 0.2381163 0.2509133 :EIG00026: 0.2509133 0.3003922 0.3412301 0.3412301 0.4097386 :EIG00031: 0.4166419 0.4624845 0.4816899 0.4816899 0.5099426 :EIG00036: 0.6164306 0.6657378 0.6657378 0.7163511 0.7706612 :EIG00041: 0.8425724 0.8546680 0.8591976 0.8878412 0.8878412 :EIG00046: 0.9090131 1.1133819 1.1964169 1.1964169 1.2129939 :EIG00051: 1.2539002 1.2539002 1.4579175 1.4732490 1.4738635 :EIG00056: 1.4738635 1.4876593 1.5586542 1.6443891 1.6870142 :EIG00061: 1.8240923 1.8338658 1.8985377 1.8985377 1.9211386 :EIG00066: 1.9211386 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250913 0.282339 2.00000000 :BAN00027: 27 0.262950 0.309036 2.00000000 :BAN00028: 28 0.294192 0.341230 2.00000000 :BAN00029: 29 0.314003 0.373986 2.00000000 :BAN00030: 30 0.349008 0.414251 2.00000000 :BAN00031: 31 0.353443 0.462608 2.00000000 :BAN00032: 32 0.396074 0.470854 2.00000000 :BAN00033: 33 0.402768 0.485012 1.96474689 :BAN00034: 34 0.427585 0.515558 1.74917101 :BAN00035: 35 0.441628 0.567697 0.27626454 :BAN00036: 36 0.465355 0.631928 0.00981756 :BAN00037: 37 0.528888 0.673302 0.00000000 :BAN00038: 38 0.533812 0.737176 0.00000000 :BAN00039: 39 0.675676 0.800629 0.00000000 :BAN00040: 40 0.728071 0.839281 0.00000000 :BAN00041: 41 0.789232 0.889516 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56666 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2234 0.0310 2.1341 4.3332 0.0000 1.2455 1.2989 1.1685 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1450 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.181399 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.650347 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279220 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2853 0.3339 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782216 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731181723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318460932 Ry :2S 001: 2S -59.244847672 Ry :2PP001: 2P* -50.946837215 Ry :2P 001: 2P -50.029433599 Ry :3S 001: 3S -5.914176014 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.950 0.000 0.000 263.950 :1S 002: 1S -860.156889972 Ry :2S 002: 2S -108.289589120 Ry :2PP002: 2P* -96.646097012 Ry :2P 002: 2P -93.958818810 Ry :3S 002: 3S -13.047681707 Ry :3PP002: 3P* -9.136691204 Ry :3P 002: 3P -8.767679108 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255735103 Ry :2S 003: 2S -29.454212452 Ry :2PP003: 2P* -23.783452575 Ry :2P 003: 2P -23.512383307 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008926 0.000000 14883.072995 14889.081921 :RTO002: 2 39.343640 0.000000 34991.528626 35030.872266 :RTO003: 3 61.080176 0.000000 6037.130357 6098.210532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898243 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004316 :DIS : CHARGE DISTANCE ( 0.0011015 for atom 1 spin 1) 0.0006714 :BIG check (qbig,qrms,qtot) 0.367D-03 0.536D-03 0.671D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01677 DISTAN 0.0001572 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003759 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0478 Expected 0.0233 Next 0.0209 All 1.0420 :INFO : Bounds 0.489D-01 0.200D+00 0.478D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 1.048 PRED 0.023 NEXT 0.021 :INFO : DMIXM and Projections 0.489D-01 0.209D-01 :DIRP : |BROYD|= 0.226D-04 |PRATT|= 0.165D-03 ANGLE= 133.7 DEGREES :DIRB : |BROYD|= 0.700D-04 |PRATT|= 0.855D-03 ANGLE= 137.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902238 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989533 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.067 0.000 0.000 -85.067 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.067 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.067000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE607:607. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45101E+00 :EFG001: EFG = 1.91481 *10**21 V / m**2 V20 TOT/SRF= 1.65827 -0.02514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95741 0.00000 0.00000 -0.95741 0.00000 0.00000 0.00000 -0.95741 0.00000 0.00000 -0.95741 0.00000 0.00000 0.00000 1.91481 0.00000 0.00000 1.91481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63140 *10**21 V / m**2 V20 TOT/SRF= 2.27886 0.00781 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31570 0.00000 0.00000 -1.31570 0.00000 0.00000 0.00000 -1.31570 0.00000 0.00000 -1.31570 0.00000 0.00000 0.00000 2.63140 0.00000 0.00000 2.63140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.82439 *10**21 V / m**2 V20 TOT/SRF= -0.71395 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41220 0.00000 0.00000 0.41220 0.00000 0.00000 0.00000 0.41220 0.00000 0.00000 0.41220 0.00000 0.00000 0.00000 -0.82439 0.00000 0.00000 -0.82439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.028 0.000 0.000 -349.028 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5935241E-02 :DEN : DENSITY INTEGRALS = -6541.703150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74703 -0.08482 -0.66220 v5,v5c,v5x -0.74703 -0.08482 -0.66220 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76653 v5,v5c,v5x -1.76205 -0.99552 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255307 -3.4255307 -3.4190400 -3.4190400 -3.4187370 :EIG00006: -3.4172997 -2.4780890 -2.0548065 -2.0548065 -2.0546864 :EIG00011: -2.0546864 -2.0546291 -2.0537636 -2.0533457 -2.0533083 :EIG00016: -2.0525025 -2.0522428 -1.0823965 -1.0823965 -1.0811708 :EIG00021: -0.3962268 -0.2535611 0.0990442 0.2381150 0.2509131 :EIG00026: 0.2509131 0.3003903 0.3412299 0.3412299 0.4097387 :EIG00031: 0.4166420 0.4624822 0.4816895 0.4816895 0.5099404 :EIG00036: 0.6164310 0.6657380 0.6657380 0.7163512 0.7706609 :EIG00041: 0.8425728 0.8546673 0.8591977 0.8878413 0.8878413 :EIG00046: 0.9090131 1.1133822 1.1964166 1.1964166 1.2129939 :EIG00051: 1.2539001 1.2539001 1.4579173 1.4732492 1.4738636 :EIG00056: 1.4738636 1.4876590 1.5586538 1.6443890 1.6870144 :EIG00061: 1.8240924 1.8338655 1.8985375 1.8985375 1.9211386 :EIG00066: 1.9211386 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250913 0.282339 2.00000000 :BAN00027: 27 0.262948 0.309034 2.00000000 :BAN00028: 28 0.294192 0.341230 2.00000000 :BAN00029: 29 0.314003 0.373985 2.00000000 :BAN00030: 30 0.349007 0.414251 2.00000000 :BAN00031: 31 0.353443 0.462606 2.00000000 :BAN00032: 32 0.396073 0.470854 2.00000000 :BAN00033: 33 0.402767 0.485011 1.96474813 :BAN00034: 34 0.427584 0.515558 1.74916866 :BAN00035: 35 0.441628 0.567696 0.27626605 :BAN00036: 36 0.465355 0.631928 0.00981715 :BAN00037: 37 0.528887 0.673302 0.00000000 :BAN00038: 38 0.533811 0.737176 0.00000000 :BAN00039: 39 0.675675 0.800629 0.00000000 :BAN00040: 40 0.728072 0.839281 0.00000000 :BAN00041: 41 0.789232 0.889516 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56666 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2234 0.0310 2.1341 4.3332 0.0000 1.2455 1.2989 1.1685 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1450 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.182235 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.650403 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2853 0.3339 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782197 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731192489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318461208 Ry :2S 001: 2S -59.244848269 Ry :2PP001: 2P* -50.946837769 Ry :2P 001: 2P -50.029434158 Ry :3S 001: 3S -5.914177097 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.957 0.000 0.000 263.957 :1S 002: 1S -860.156888652 Ry :2S 002: 2S -108.289587959 Ry :2PP002: 2P* -96.646095825 Ry :2P 002: 2P -93.958817627 Ry :3S 002: 3S -13.047680881 Ry :3PP002: 3P* -9.136690385 Ry :3P 002: 3P -8.767678296 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255735403 Ry :2S 003: 2S -29.454212604 Ry :2PP003: 2P* -23.783452746 Ry :2P 003: 2P -23.512383477 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008931 0.000000 14883.072856 14889.081787 :RTO002: 2 39.343625 0.000000 34991.528607 35030.872232 :RTO003: 3 61.080175 0.000000 6037.130343 6098.210518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0758275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1306968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898214 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902238 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003645 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004329 :DIS : CHARGE DISTANCE ( 0.0011083 for atom 1 spin 1) 0.0006757 :BIG check (qbig,qrms,qtot) 0.369D-03 0.539D-03 0.676D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01677 DISTAN 0.0001583 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003785 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 1.0072 Expected 0.0209 Next 0.0122 All 1.0068 :INFO : Bounds 0.486D-01 0.200D+00 0.818D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.361 RED 1.007 PRED 0.021 NEXT 0.012 :INFO : DMIXM and Projections 0.486D-01 0.122D-01 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.163D-03 ANGLE= 136.2 DEGREES :DIRB : |BROYD|= 0.647D-03 |PRATT|= 0.854D-03 ANGLE= 138.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902326 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.071 0.000 0.000 -85.071 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.071 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE608:608. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.90989 *10**21 V / m**2 V20 TOT/SRF= 1.65401 -0.02517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95494 0.00000 0.00000 -0.95494 0.00000 0.00000 0.00000 -0.95494 0.00000 0.00000 -0.95494 0.00000 0.00000 0.00000 1.90989 0.00000 0.00000 1.90989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63170 *10**21 V / m**2 V20 TOT/SRF= 2.27912 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31585 0.00000 0.00000 -1.31585 0.00000 0.00000 0.00000 -1.31585 0.00000 0.00000 -1.31585 0.00000 0.00000 0.00000 2.63170 0.00000 0.00000 2.63170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.82310 *10**21 V / m**2 V20 TOT/SRF= -0.71282 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41155 0.00000 0.00000 0.41155 0.00000 0.00000 0.00000 0.41155 0.00000 0.00000 0.41155 0.00000 0.00000 0.00000 -0.82310 0.00000 0.00000 -0.82310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.111 0.000 0.000 -349.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331567E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331567E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934474E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934474E-02 :DEN : DENSITY INTEGRALS = -6541.703164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08481 -0.08481 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74702 -0.08481 -0.66221 v5,v5c,v5x -0.74702 -0.08481 -0.66221 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76654 v5,v5c,v5x -1.76205 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255499 -3.4255499 -3.4190592 -3.4190592 -3.4187325 :EIG00006: -3.4172952 -2.4780872 -2.0547997 -2.0547997 -2.0546797 :EIG00011: -2.0546797 -2.0546224 -2.0537569 -2.0533386 -2.0533012 :EIG00016: -2.0524955 -2.0522358 -1.0823938 -1.0823938 -1.0811697 :EIG00021: -0.3962272 -0.2535607 0.0990427 0.2381024 0.2509103 :EIG00026: 0.2509103 0.3003713 0.3412274 0.3412274 0.4097391 :EIG00031: 0.4166417 0.4624606 0.4816853 0.4816853 0.5099196 :EIG00036: 0.6164352 0.6657391 0.6657391 0.7163516 0.7706582 :EIG00041: 0.8425772 0.8546606 0.8591991 0.8878419 0.8878419 :EIG00046: 0.9090126 1.1133852 1.1964135 1.1964135 1.2129938 :EIG00051: 1.2538993 1.2538993 1.4579160 1.4732508 1.4738642 :EIG00056: 1.4738642 1.4876567 1.5586503 1.6443887 1.6870171 :EIG00061: 1.8240933 1.8338631 1.8985359 1.8985359 1.9211386 :EIG00066: 1.9211386 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250910 0.282336 2.00000000 :BAN00027: 27 0.262938 0.309016 2.00000000 :BAN00028: 28 0.294187 0.341227 2.00000000 :BAN00029: 29 0.313997 0.373971 2.00000000 :BAN00030: 30 0.348996 0.414251 2.00000000 :BAN00031: 31 0.353436 0.462584 2.00000000 :BAN00032: 32 0.396065 0.470851 2.00000000 :BAN00033: 33 0.402758 0.485007 1.96476012 :BAN00034: 34 0.427580 0.515558 1.74914853 :BAN00035: 35 0.441622 0.567692 0.27627957 :BAN00036: 36 0.465351 0.631932 0.00981178 :BAN00037: 37 0.528877 0.673303 0.00000000 :BAN00038: 38 0.533801 0.737171 0.00000000 :BAN00039: 39 0.675673 0.800629 0.00000000 :BAN00040: 40 0.728073 0.839279 0.00000000 :BAN00041: 41 0.789233 0.889517 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2234 0.0310 2.1341 4.3332 0.0000 1.2455 1.2990 1.1685 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1450 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.189684 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.650927 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2929 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2853 0.3339 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782045 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731327459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318464801 Ry :2S 001: 2S -59.244855371 Ry :2PP001: 2P* -50.946844414 Ry :2P 001: 2P -50.029440844 Ry :3S 001: 3S -5.914188487 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.013 0.000 0.000 264.013 :1S 002: 1S -860.156877621 Ry :2S 002: 2S -108.289578180 Ry :2PP002: 2P* -96.646085845 Ry :2P 002: 2P -93.958807676 Ry :3S 002: 3S -13.047673643 Ry :3PP002: 3P* -9.136683193 Ry :3P 002: 3P -8.767671159 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255738552 Ry :2S 003: 2S -29.454214025 Ry :2PP003: 2P* -23.783454374 Ry :2P 003: 2P -23.512385092 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008975 0.000000 14883.071793 14889.080768 :RTO002: 2 39.343481 0.000000 34991.528446 35030.871927 :RTO003: 3 61.080167 0.000000 6037.130255 6098.210422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0757417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6897923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2791974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902326 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004472 :DIS : CHARGE DISTANCE ( 0.0011789 for atom 1 spin 1) 0.0007200 :BIG check (qbig,qrms,qtot) 0.393D-03 0.574D-03 0.720D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01675 DISTAN 0.0001693 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004034 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 1.0674 Expected 0.0122 Next 0.0117 All 1.0658 :INFO : Bounds 0.456D-01 0.200D+00 0.856D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.309 RED 1.067 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.456D-01 0.117D-01 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.162D-03 ANGLE= 140.3 DEGREES :DIRB : |BROYD|= 0.476D-04 |PRATT|= 0.854D-03 ANGLE= 128.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798101 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.098 0.000 0.000 -85.098 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.098 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE609:609. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.90963 *10**21 V / m**2 V20 TOT/SRF= 1.65379 -0.02517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95482 0.00000 0.00000 -0.95482 0.00000 0.00000 0.00000 -0.95482 0.00000 0.00000 -0.95482 0.00000 0.00000 0.00000 1.90963 0.00000 0.00000 1.90963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63161 *10**21 V / m**2 V20 TOT/SRF= 2.27904 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31580 0.00000 0.00000 -1.31580 0.00000 0.00000 0.00000 -1.31580 0.00000 0.00000 -1.31580 0.00000 0.00000 0.00000 2.63161 0.00000 0.00000 2.63161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37894E+00 :EFG003: EFG = -0.82301 *10**21 V / m**2 V20 TOT/SRF= -0.71274 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41150 0.00000 0.00000 0.41150 0.00000 0.00000 0.00000 0.41150 0.00000 0.00000 0.41150 0.00000 0.00000 0.00000 -0.82301 0.00000 0.00000 -0.82301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.165 0.000 0.000 -349.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934412E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934412E-02 :DEN : DENSITY INTEGRALS = -6541.703178 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08481 -0.08481 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74702 -0.08481 -0.66221 v5,v5c,v5x -0.74702 -0.08481 -0.66221 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76654 v5,v5c,v5x -1.76205 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255512 -3.4255512 -3.4190606 -3.4190606 -3.4187327 :EIG00006: -3.4172954 -2.4780854 -2.0547995 -2.0547995 -2.0546794 :EIG00011: -2.0546794 -2.0546221 -2.0537566 -2.0533384 -2.0533011 :EIG00016: -2.0524953 -2.0522356 -1.0823920 -1.0823920 -1.0811682 :EIG00021: -0.3962276 -0.2535611 0.0990427 0.2381013 0.2509097 :EIG00026: 0.2509097 0.3003697 0.3412267 0.3412267 0.4097389 :EIG00031: 0.4166413 0.4624590 0.4816847 0.4816847 0.5099181 :EIG00036: 0.6164364 0.6657392 0.6657392 0.7163516 0.7706580 :EIG00041: 0.8425789 0.8546599 0.8592002 0.8878428 0.8878428 :EIG00046: 0.9090121 1.1133857 1.1964132 1.1964132 1.2129941 :EIG00051: 1.2538992 1.2538992 1.4579158 1.4732506 1.4738643 :EIG00056: 1.4738643 1.4876565 1.5586499 1.6443887 1.6870182 :EIG00061: 1.8240932 1.8338629 1.8985360 1.8985360 1.9211387 :EIG00066: 1.9211387 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250910 0.282336 2.00000000 :BAN00027: 27 0.262937 0.309014 2.00000000 :BAN00028: 28 0.294187 0.341227 2.00000000 :BAN00029: 29 0.313996 0.373969 2.00000000 :BAN00030: 30 0.348995 0.414250 2.00000000 :BAN00031: 31 0.353435 0.462582 2.00000000 :BAN00032: 32 0.396064 0.470851 2.00000000 :BAN00033: 33 0.402757 0.485006 1.96476167 :BAN00034: 34 0.427580 0.515558 1.74914781 :BAN00035: 35 0.441621 0.567692 0.27627968 :BAN00036: 36 0.465351 0.631933 0.00981085 :BAN00037: 37 0.528876 0.673303 0.00000000 :BAN00038: 38 0.533800 0.737170 0.00000000 :BAN00039: 39 0.675673 0.800629 0.00000000 :BAN00040: 40 0.728074 0.839280 0.00000000 :BAN00041: 41 0.789234 0.889518 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2234 0.0310 2.1341 4.3332 0.0000 1.2455 1.2990 1.1685 2.5104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1450 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.190041 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.651007 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2929 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2853 0.3339 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782028 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731339644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318465923 Ry :2S 001: 2S -59.244856123 Ry :2PP001: 2P* -50.946845207 Ry :2P 001: 2P -50.029441634 Ry :3S 001: 3S -5.914189436 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.046 0.000 0.000 264.046 :1S 002: 1S -860.156876789 Ry :2S 002: 2S -108.289577517 Ry :2PP002: 2P* -96.646085152 Ry :2P 002: 2P -93.958806987 Ry :3S 002: 3S -13.047673378 Ry :3PP002: 3P* -9.136682932 Ry :3P 002: 3P -8.767670906 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255735574 Ry :2S 003: 2S -29.454211517 Ry :2PP003: 2P* -23.783451813 Ry :2P 003: 2P -23.512382533 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008983 0.000000 14883.071747 14889.080729 :RTO002: 2 39.343477 0.000000 34991.528438 35030.871915 :RTO003: 3 61.080149 0.000000 6037.130242 6098.210392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0757321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6897904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2791929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798101 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003990 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004507 :DIS : CHARGE DISTANCE ( 0.0011852 for atom 1 spin 1) 0.0007238 :BIG check (qbig,qrms,qtot) 0.395D-03 0.577D-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 10.01675 DISTAN 0.0001702 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0004052 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 1.0050 Expected 0.0117 Next 0.0118 All 1.0045 :INFO : Bounds 0.454D-01 0.200D+00 0.846D+01 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 1.005 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.454D-01 0.118D-01 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.160D-03 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.854D-03 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902314 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.119 0.000 0.000 -85.119 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.119 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.119000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE610:610. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45100E+00 :EFG001: EFG = 1.91096 *10**21 V / m**2 V20 TOT/SRF= 1.65494 -0.02516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.95548 0.00000 0.00000 -0.95548 0.00000 0.00000 0.00000 -0.95548 0.00000 0.00000 -0.95548 0.00000 0.00000 0.00000 1.91096 0.00000 0.00000 1.91096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63175 *10**21 V / m**2 V20 TOT/SRF= 2.27916 0.00782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31587 0.00000 0.00000 -1.31587 0.00000 0.00000 0.00000 -1.31587 0.00000 0.00000 -1.31587 0.00000 0.00000 0.00000 2.63175 0.00000 0.00000 2.63175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37893E+00 :EFG003: EFG = -0.82342 *10**21 V / m**2 V20 TOT/SRF= -0.71310 -0.04060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41171 0.00000 0.00000 0.41171 0.00000 0.00000 0.00000 0.41171 0.00000 0.00000 0.41171 0.00000 0.00000 0.00000 -0.82342 0.00000 0.00000 -0.82342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.022 0.000 0.000 -349.022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331649E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331649E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934682E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934682E-02 :DEN : DENSITY INTEGRALS = -6541.703165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08482 -0.08482 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74702 -0.08482 -0.66221 v5,v5c,v5x -0.74702 -0.08482 -0.66221 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76654 v5,v5c,v5x -1.76205 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4255454 -3.4255454 -3.4190547 -3.4190547 -3.4187330 :EIG00006: -3.4172957 -2.4780903 -2.0548004 -2.0548004 -2.0546804 :EIG00011: -2.0546804 -2.0546231 -2.0537576 -2.0533393 -2.0533019 :EIG00016: -2.0524961 -2.0522364 -1.0823971 -1.0823971 -1.0811723 :EIG00021: -0.3962265 -0.2535601 0.0990430 0.2381058 0.2509116 :EIG00026: 0.2509116 0.3003761 0.3412287 0.3412287 0.4097392 :EIG00031: 0.4166424 0.4624659 0.4816868 0.4816868 0.5099245 :EIG00036: 0.6164328 0.6657387 0.6657387 0.7163516 0.7706589 :EIG00041: 0.8425740 0.8546625 0.8591972 0.8878403 0.8878403 :EIG00046: 0.9090133 1.1133841 1.1964145 1.1964145 1.2129935 :EIG00051: 1.2538995 1.2538995 1.4579164 1.4732508 1.4738639 :EIG00056: 1.4738639 1.4876573 1.5586514 1.6443887 1.6870149 :EIG00061: 1.8240934 1.8338636 1.8985359 1.8985359 1.9211385 :EIG00066: 1.9211385 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250912 0.282337 2.00000000 :BAN00027: 27 0.262941 0.309021 2.00000000 :BAN00028: 28 0.294188 0.341229 2.00000000 :BAN00029: 29 0.313999 0.373974 2.00000000 :BAN00030: 30 0.348999 0.414251 2.00000000 :BAN00031: 31 0.353438 0.462589 2.00000000 :BAN00032: 32 0.396067 0.470852 2.00000000 :BAN00033: 33 0.402760 0.485008 1.96475632 :BAN00034: 34 0.427582 0.515559 1.74915242 :BAN00035: 35 0.441624 0.567693 0.27627783 :BAN00036: 36 0.465352 0.631930 0.00981343 :BAN00037: 37 0.528879 0.673302 0.00000000 :BAN00038: 38 0.533803 0.737172 0.00000000 :BAN00039: 39 0.675674 0.800629 0.00000000 :BAN00040: 40 0.728072 0.839279 0.00000000 :BAN00041: 41 0.789232 0.889515 0.00000000 Energy to separate low and high energystates: 0.04904 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56665 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2234 0.0310 2.1341 4.3332 0.0000 1.2455 1.2990 1.1685 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3979 0.2523 6.1450 0.3931 0.0241 0.3047 :VZZ001: EFG INSIDE SPHERE 1 = 2.188132 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1484 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4409 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2783 1.5000 0.2529 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.650758 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9188 0.2930 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4710 5.8188 -1.0816 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2853 0.3339 0.0092 0.3185 :VZZ003: EFG INSIDE SPHERE 3 = -0.782090 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.731282660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318463786 Ry :2S 001: 2S -59.244854060 Ry :2PP001: 2P* -50.946843157 Ry :2P 001: 2P -50.029439581 Ry :3S 001: 3S -5.914185720 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 263.959 0.000 0.000 263.959 :1S 002: 1S -860.156879089 Ry :2S 002: 2S -108.289579393 Ry :2PP002: 2P* -96.646087097 Ry :2P 002: 2P -93.958808922 Ry :3S 002: 3S -13.047674397 Ry :3PP002: 3P* -9.136683939 Ry :3P 002: 3P -8.767671896 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255742425 Ry :2S 003: 2S -29.454217585 Ry :2PP003: 2P* -23.783457969 Ry :2P 003: 2P -23.512388684 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008957 0.000000 14883.072045 14889.081002 :RTO002: 2 39.343500 0.000000 34991.528470 35030.871970 :RTO003: 3 61.080195 0.000000 6037.130286 6098.210481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0757671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307558 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6897982 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2792071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902314 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003912 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004396 :DIS : CHARGE DISTANCE ( 0.0011607 for atom 1 spin 1) 0.0007087 :BIG check (qbig,qrms,qtot) 0.387D-03 0.565D-03 0.709D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01675 DISTAN 0.0001664 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003975 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 0.9791 Expected 0.0118 Next 0.0891 All 0.9808 :INFO : Bounds 0.462D-01 0.200D+00 0.112D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 4.743 RED 0.979 PRED 0.012 NEXT 0.089 :INFO : DMIXM and Projections 0.462D-01 0.891D-01 :DIRP : |BROYD|= 0.283D-02 |PRATT|= 0.178D-03 ANGLE= 35.8 DEGREES :DIRB : |BROYD|= 0.947D-02 |PRATT|= 0.857D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.063 0.000 0.000 -85.063 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.063 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE611:611. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 1.99233 *10**21 V / m**2 V20 TOT/SRF= 1.72541 -0.02463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99616 0.00000 0.00000 -0.99616 0.00000 0.00000 0.00000 -0.99616 0.00000 0.00000 -0.99616 0.00000 0.00000 0.00000 1.99233 0.00000 0.00000 1.99233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63264 *10**21 V / m**2 V20 TOT/SRF= 2.27993 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31632 0.00000 0.00000 -1.31632 0.00000 0.00000 0.00000 -1.31632 0.00000 0.00000 -1.31632 0.00000 0.00000 0.00000 2.63264 0.00000 0.00000 2.63264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37879E+00 :EFG003: EFG = -0.83859 *10**21 V / m**2 V20 TOT/SRF= -0.72624 -0.04090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41930 0.00000 0.00000 0.41930 0.00000 0.00000 0.00000 0.41930 0.00000 0.00000 0.41930 0.00000 0.00000 0.00000 -0.83859 0.00000 0.00000 -0.83859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.148 0.000 0.000 -345.148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336816E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944435E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5944435E-02 :DEN : DENSITY INTEGRALS = -6541.705175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08507 -0.08507 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74721 -0.08507 -0.66215 v5,v5c,v5x -0.74721 -0.08507 -0.66215 :VZERY:v0,v0c,v0x -1.76206 -0.99555 -0.76651 v5,v5c,v5x -1.76206 -0.99555 -0.76651 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252347 -3.4252347 -3.4187962 -3.4187438 -3.4187438 :EIG00006: -3.4173590 -2.4782456 -2.0548381 -2.0548381 -2.0547180 :EIG00011: -2.0547180 -2.0546615 -2.0537958 -2.0533790 -2.0533417 :EIG00016: -2.0525351 -2.0522754 -1.0825625 -1.0825625 -1.0813018 :EIG00021: -0.3961873 -0.2535290 0.0990679 0.2383280 0.2509801 :EIG00026: 0.2509801 0.3007018 0.3412996 0.3412996 0.4097356 :EIG00031: 0.4166596 0.4628225 0.4817685 0.4817685 0.5102678 :EIG00036: 0.6162995 0.6657196 0.6657196 0.7163442 0.7707147 :EIG00041: 0.8424079 0.8547835 0.8590966 0.8877608 0.8877608 :EIG00046: 0.9090424 1.1133089 1.1964767 1.1964767 1.2129848 :EIG00051: 1.2539181 1.2539181 1.4579349 1.4732446 1.4738489 :EIG00056: 1.4738489 1.4876948 1.5587192 1.6443916 1.6868977 :EIG00061: 1.8240841 1.8338948 1.8985445 1.8985445 1.9211268 :EIG00066: 1.9211268 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250980 0.282398 2.00000000 :BAN00027: 27 0.263128 0.309328 2.00000000 :BAN00028: 28 0.294278 0.341300 2.00000000 :BAN00029: 29 0.314138 0.374220 2.00000000 :BAN00030: 30 0.349191 0.414272 2.00000000 :BAN00031: 31 0.353563 0.462947 2.00000000 :BAN00032: 32 0.396210 0.470891 2.00000000 :BAN00033: 33 0.402925 0.485093 1.96453040 :BAN00034: 34 0.427648 0.515561 1.74945966 :BAN00035: 35 0.441729 0.567768 0.27611792 :BAN00036: 36 0.465420 0.631807 0.00989202 :BAN00037: 37 0.529046 0.673284 0.00000000 :BAN00038: 38 0.533976 0.737261 0.00000000 :BAN00039: 39 0.675709 0.800610 0.00000000 :BAN00040: 40 0.727978 0.839261 0.00000000 :BAN00041: 41 0.789175 0.889433 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56678 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4016 6.4673 6.2221 0.0310 2.1341 4.3332 0.0000 1.2460 1.2972 1.1677 2.5112 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.2180 0.3979 0.2524 6.1437 0.3933 0.0241 0.3048 :VZZ001: EFG INSIDE SPHERE 1 = 2.071228 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0902 0.2784 1.5003 0.2530 0.0646 0.3720 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.641073 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279756 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2857 0.3341 0.0092 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = -0.784196 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.728051559 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9954893037 = 26.2756297527 sum_i Sigma_oo(i)*n(i)/2= 82.5579346678 *n/2= 82.5285203112 :EORB -0.666343326124 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318399027 Ry :2S 001: 2S -59.244752237 Ry :2PP001: 2P* -50.946746843 Ry :2P 001: 2P -50.029342757 Ry :3S 001: 3S -5.914001199 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.623 0.000 0.000 261.623 :1S 002: 1S -860.156944589 Ry :2S 002: 2S -108.289635343 Ry :2PP002: 2P* -96.646144404 Ry :2P 002: 2P -93.958866018 Ry :3S 002: 3S -13.047715855 Ry :3PP002: 3P* -9.136725052 Ry :3P 002: 3P -8.767712687 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255907901 Ry :2S 003: 2S -29.454379726 Ry :2PP003: 2P* -23.783620468 Ry :2P 003: 2P -23.512551161 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.007992 0.000000 14883.082650 14889.090642 :RTO002: 2 39.344864 0.000000 34991.529455 35030.874319 :RTO003: 3 61.081548 0.000000 6037.131376 6098.212923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0773531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000260 :DIS : CHARGE DISTANCE ( 0.0000889 for atom 1 spin 1) 0.0000545 :BIG check (qbig,qrms,qtot) 0.296D-04 0.434D-04 0.545D-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 10.01700 DISTAN 0.0000445 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0000243 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.1941 Expected 0.0891 Next 0.9501 All 0.0767 :INFO : Bounds 0.925D-01 0.200D+00 0.105D+00 0.925D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 0.194 PRED 0.089 NEXT 0.950 :INFO : DMIXM and Projections 0.925D-01 0.950D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.812D-04 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.131D-03 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.525 0.000 0.000 -83.525 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.525 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.525000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE612:612. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 1.99505 *10**21 V / m**2 V20 TOT/SRF= 1.72776 -0.02463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99752 0.00000 0.00000 -0.99752 0.00000 0.00000 0.00000 -0.99752 0.00000 0.00000 -0.99752 0.00000 0.00000 0.00000 1.99505 0.00000 0.00000 1.99505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63331 *10**21 V / m**2 V20 TOT/SRF= 2.28051 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31665 0.00000 0.00000 -1.31665 0.00000 0.00000 0.00000 -1.31665 0.00000 0.00000 -1.31665 0.00000 0.00000 0.00000 2.63331 0.00000 0.00000 2.63331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37879E+00 :EFG003: EFG = -0.83694 *10**21 V / m**2 V20 TOT/SRF= -0.72481 -0.04089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41847 0.00000 0.00000 0.41847 0.00000 0.00000 0.00000 0.41847 0.00000 0.00000 0.41847 0.00000 0.00000 0.00000 -0.83694 0.00000 0.00000 -0.83694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.171 0.000 0.000 -345.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943324E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943324E-02 :DEN : DENSITY INTEGRALS = -6541.705111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74721 -0.08506 -0.66215 v5,v5c,v5x -0.74721 -0.08506 -0.66215 :VZERY:v0,v0c,v0x -1.76206 -0.99555 -0.76652 v5,v5c,v5x -1.76206 -0.99555 -0.76652 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252375 -3.4252375 -3.4188036 -3.4187466 -3.4187466 :EIG00006: -3.4173665 -2.4782487 -2.0548348 -2.0548348 -2.0547147 :EIG00011: -2.0547147 -2.0546582 -2.0537925 -2.0533757 -2.0533383 :EIG00016: -2.0525318 -2.0522721 -1.0825654 -1.0825654 -1.0813048 :EIG00021: -0.3961870 -0.2535285 0.0990671 0.2383278 0.2509778 :EIG00026: 0.2509778 0.3007005 0.3412983 0.3412983 0.4097312 :EIG00031: 0.4166547 0.4628211 0.4817655 0.4817655 0.5102659 :EIG00036: 0.6162959 0.6657176 0.6657176 0.7163433 0.7707145 :EIG00041: 0.8424059 0.8547831 0.8590934 0.8877589 0.8877589 :EIG00046: 0.9090404 1.1133069 1.1964767 1.1964767 1.2129837 :EIG00051: 1.2539178 1.2539178 1.4579329 1.4732447 1.4738479 :EIG00056: 1.4738479 1.4876943 1.5587184 1.6443903 1.6868927 :EIG00061: 1.8240836 1.8338941 1.8985433 1.8985433 1.9211259 :EIG00066: 1.9211259 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250978 0.282397 2.00000000 :BAN00027: 27 0.263128 0.309327 2.00000000 :BAN00028: 28 0.294277 0.341298 2.00000000 :BAN00029: 29 0.314137 0.374218 2.00000000 :BAN00030: 30 0.349189 0.414267 2.00000000 :BAN00031: 31 0.353561 0.462945 2.00000000 :BAN00032: 32 0.396208 0.470890 2.00000000 :BAN00033: 33 0.402921 0.485090 1.96453182 :BAN00034: 34 0.427644 0.515558 1.74946607 :BAN00035: 35 0.441725 0.567766 0.27611767 :BAN00036: 36 0.465419 0.631803 0.00988444 :BAN00037: 37 0.529043 0.673282 0.00000000 :BAN00038: 38 0.533973 0.737261 0.00000000 :BAN00039: 39 0.675708 0.800609 0.00000000 :BAN00040: 40 0.727974 0.839258 0.00000000 :BAN00041: 41 0.789172 0.889431 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3332 0.0000 1.2479 1.2936 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1420 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.993429 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616803 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280419 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0531 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.773364 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724069742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318405670 Ry :2S 001: 2S -59.244758959 Ry :2PP001: 2P* -50.946753641 Ry :2P 001: 2P -50.029349548 Ry :3S 001: 3S -5.914005831 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.648 0.000 0.000 261.648 :1S 002: 1S -860.156937608 Ry :2S 002: 2S -108.289629467 Ry :2PP002: 2P* -96.646138341 Ry :2P 002: 2P -93.958859985 Ry :3S 002: 3S -13.047712336 Ry :3PP002: 3P* -9.136721558 Ry :3P 002: 3P -8.767709237 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255911683 Ry :2S 003: 2S -29.454383532 Ry :2PP003: 2P* -23.783624287 Ry :2P 003: 2P -23.512554978 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008882 0.000000 14883.080494 14889.089376 :RTO002: 2 39.353828 0.000000 34991.529277 35030.883105 :RTO003: 3 61.083247 0.000000 6037.131112 6098.214359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907627 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004795 :DIS : CHARGE DISTANCE ( 0.0012054 for atom 1 spin 1) 0.0007952 :BIG check (qbig,qrms,qtot) 0.402D-03 0.610D-03 0.795D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01695 DISTAN 0.0002508 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003404 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 10.6840 Expected 0.9501 Next 0.0822 All 11.6327 :INFO : Bounds 0.462D-01 0.200D+00 0.122D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 3.926 RED 10.684 PRED 0.950 NEXT 0.082 :INFO : DMIXM and Projections 0.462D-01 0.822D-01 :DIRP : |BROYD|= 0.810D-04 |PRATT|= 0.222D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.173D-03 |PRATT|= 0.752D-03 ANGLE= 70.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813198 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901614 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.523 0.000 0.000 -83.523 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.523 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.523000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE613:613. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45117E+00 :EFG001: EFG = 1.99327 *10**21 V / m**2 V20 TOT/SRF= 1.72622 -0.02463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99663 0.00000 0.00000 -0.99663 0.00000 0.00000 0.00000 -0.99663 0.00000 0.00000 -0.99663 0.00000 0.00000 0.00000 1.99327 0.00000 0.00000 1.99327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63284 *10**21 V / m**2 V20 TOT/SRF= 2.28011 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31642 0.00000 0.00000 -1.31642 0.00000 0.00000 0.00000 -1.31642 0.00000 0.00000 -1.31642 0.00000 0.00000 0.00000 2.63284 0.00000 0.00000 2.63284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37879E+00 :EFG003: EFG = -0.83774 *10**21 V / m**2 V20 TOT/SRF= -0.72550 -0.04089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41887 0.00000 0.00000 0.41887 0.00000 0.00000 0.00000 0.41887 0.00000 0.00000 0.41887 0.00000 0.00000 0.00000 -0.83774 0.00000 0.00000 -0.83774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.215 0.000 0.000 -345.215 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170631E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4170631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4336936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943866E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5943866E-02 :DEN : DENSITY INTEGRALS = -6541.705166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99555 -0.99555 :VZERO:v0,v0c,v0x -0.74721 -0.08506 -0.66215 v5,v5c,v5x -0.74721 -0.08506 -0.66215 :VZERY:v0,v0c,v0x -1.76206 -0.99555 -0.76652 v5,v5c,v5x -1.76206 -0.99555 -0.76652 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252378 -3.4252378 -3.4187999 -3.4187469 -3.4187469 :EIG00006: -3.4173628 -2.4782453 -2.0548359 -2.0548359 -2.0547158 :EIG00011: -2.0547158 -2.0546593 -2.0537936 -2.0533769 -2.0533395 :EIG00016: -2.0525330 -2.0522733 -1.0825620 -1.0825620 -1.0813017 :EIG00021: -0.3961875 -0.2535290 0.0990676 0.2383266 0.2509783 :EIG00026: 0.2509783 0.3006992 0.3412983 0.3412983 0.4097334 :EIG00031: 0.4166567 0.4628198 0.4817663 0.4817663 0.5102649 :EIG00036: 0.6162991 0.6657189 0.6657189 0.7163438 0.7707144 :EIG00041: 0.8424087 0.8547825 0.8590962 0.8877608 0.8877608 :EIG00046: 0.9090410 1.1133085 1.1964764 1.1964764 1.2129847 :EIG00051: 1.2539179 1.2539179 1.4579339 1.4732446 1.4738486 :EIG00056: 1.4738486 1.4876944 1.5587183 1.6443910 1.6868966 :EIG00061: 1.8240837 1.8338942 1.8985441 1.8985441 1.9211264 :EIG00066: 1.9211264 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250978 0.282397 2.00000000 :BAN00027: 27 0.263127 0.309326 2.00000000 :BAN00028: 28 0.294277 0.341298 2.00000000 :BAN00029: 29 0.314136 0.374217 2.00000000 :BAN00030: 30 0.349188 0.414269 2.00000000 :BAN00031: 31 0.353561 0.462944 2.00000000 :BAN00032: 32 0.396208 0.470890 2.00000000 :BAN00033: 33 0.402922 0.485090 1.96453299 :BAN00034: 34 0.427646 0.515560 1.74946166 :BAN00035: 35 0.441726 0.567767 0.27611821 :BAN00036: 36 0.465419 0.631806 0.00988714 :BAN00037: 37 0.529043 0.673283 0.00000000 :BAN00038: 38 0.533973 0.737261 0.00000000 :BAN00039: 39 0.675708 0.800610 0.00000000 :BAN00040: 40 0.727977 0.839260 0.00000000 :BAN00041: 41 0.789174 0.889433 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3332 0.0000 1.2479 1.2936 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1420 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.994705 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616841 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0531 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2862 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.773436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724051025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318403640 Ry :2S 001: 2S -59.244756480 Ry :2PP001: 2P* -50.946751168 Ry :2P 001: 2P -50.029347075 Ry :3S 001: 3S -5.914004607 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.669 0.000 0.000 261.669 :1S 002: 1S -860.156939966 Ry :2S 002: 2S -108.289631449 Ry :2PP002: 2P* -96.646140385 Ry :2P 002: 2P -93.958862018 Ry :3S 002: 3S -13.047713548 Ry :3PP002: 3P* -9.136722763 Ry :3P 002: 3P -8.767710428 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255906912 Ry :2S 003: 2S -29.454379157 Ry :2PP003: 2P* -23.783619859 Ry :2P 003: 2P -23.512550553 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008891 0.000000 14883.081634 14889.090525 :RTO002: 2 39.353839 0.000000 34991.529364 35030.883203 :RTO003: 3 61.083219 0.000000 6037.131244 6098.214464 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907647 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901614 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004746 :DIS : CHARGE DISTANCE ( 0.0011995 for atom 1 spin 1) 0.0007934 :BIG check (qbig,qrms,qtot) 0.400D-03 0.608D-03 0.793D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01698 DISTAN 0.0002508 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003384 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.9971 Expected 0.0822 Next 0.0476 All 0.9947 :INFO : Bounds 0.465D-01 0.200D+00 0.210D+01 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 3.813 RED 0.997 PRED 0.082 NEXT 0.048 :INFO : DMIXM and Projections 0.465D-01 0.476D-01 :DIRP : |BROYD|= 0.395D-03 |PRATT|= 0.217D-03 ANGLE= 82.3 DEGREES :DIRB : |BROYD|= 0.811D-03 |PRATT|= 0.750D-03 ANGLE= 108.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901712 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.546 0.000 0.000 -83.546 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.546 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.546000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE614:614. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 2.00118 *10**21 V / m**2 V20 TOT/SRF= 1.73307 -0.02461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00059 0.00000 0.00000 -1.00059 0.00000 0.00000 0.00000 -1.00059 0.00000 0.00000 -1.00059 0.00000 0.00000 0.00000 2.00118 0.00000 0.00000 2.00118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63512 *10**21 V / m**2 V20 TOT/SRF= 2.28208 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31756 0.00000 0.00000 -1.31756 0.00000 0.00000 0.00000 -1.31756 0.00000 0.00000 -1.31756 0.00000 0.00000 0.00000 2.63512 0.00000 0.00000 2.63512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.83364 *10**21 V / m**2 V20 TOT/SRF= -0.72195 -0.04088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41682 0.00000 0.00000 0.41682 0.00000 0.00000 0.00000 0.41682 0.00000 0.00000 0.41682 0.00000 0.00000 0.00000 -0.83364 0.00000 0.00000 -0.83364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.044 0.000 0.000 -345.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4169333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4169333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337920E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4337920E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941091E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5941091E-02 :DEN : DENSITY INTEGRALS = -6541.704948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74722 -0.08506 -0.66216 v5,v5c,v5x -0.74722 -0.08506 -0.66216 :VZERY:v0,v0c,v0x -1.76207 -0.99554 -0.76653 v5,v5c,v5x -1.76207 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252364 -3.4252364 -3.4188145 -3.4187455 -3.4187455 :EIG00006: -3.4173774 -2.4782601 -2.0548319 -2.0548319 -2.0547117 :EIG00011: -2.0547117 -2.0546553 -2.0537896 -2.0533723 -2.0533350 :EIG00016: -2.0525284 -2.0522687 -1.0825767 -1.0825767 -1.0813149 :EIG00021: -0.3961858 -0.2535271 0.0990652 0.2383316 0.2509764 :EIG00026: 0.2509764 0.3007047 0.3412985 0.3412985 0.4097248 :EIG00031: 0.4166487 0.4628254 0.4817632 0.4817632 0.5102690 :EIG00036: 0.6162845 0.6657138 0.6657138 0.7163414 0.7707143 :EIG00041: 0.8423968 0.8547850 0.8590834 0.8877524 0.8877524 :EIG00046: 0.9090388 1.1133018 1.1964773 1.1964773 1.2129801 :EIG00051: 1.2539173 1.2539173 1.4579291 1.4732452 1.4738456 :EIG00056: 1.4738456 1.4876939 1.5587184 1.6443879 1.6868785 :EIG00061: 1.8240835 1.8338937 1.8985403 1.8985403 1.9211243 :EIG00066: 1.9211243 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250976 0.282397 2.00000000 :BAN00027: 27 0.263132 0.309330 2.00000000 :BAN00028: 28 0.294277 0.341298 2.00000000 :BAN00029: 29 0.314139 0.374219 2.00000000 :BAN00030: 30 0.349190 0.414261 2.00000000 :BAN00031: 31 0.353560 0.462949 2.00000000 :BAN00032: 32 0.396207 0.470887 2.00000000 :BAN00033: 33 0.402920 0.485087 1.96452743 :BAN00034: 34 0.427640 0.515554 1.74947898 :BAN00035: 35 0.441721 0.567764 0.27611626 :BAN00036: 36 0.465418 0.631792 0.00987733 :BAN00037: 37 0.529041 0.673278 0.00000000 :BAN00038: 38 0.533971 0.737261 0.00000000 :BAN00039: 39 0.675706 0.800605 0.00000000 :BAN00040: 40 0.727964 0.839253 0.00000000 :BAN00041: 41 0.789165 0.889425 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3332 0.0000 1.2479 1.2936 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1420 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.989610 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616639 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280435 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.773062 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724137456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318409586 Ry :2S 001: 2S -59.244765126 Ry :2PP001: 2P* -50.946759693 Ry :2P 001: 2P -50.029355611 Ry :3S 001: 3S -5.914009270 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.593 0.000 0.000 261.593 :1S 002: 1S -860.156930308 Ry :2S 002: 2S -108.289623499 Ry :2PP002: 2P* -96.646132155 Ry :2P 002: 2P -93.958853841 Ry :3S 002: 3S -13.047708987 Ry :3PP002: 3P* -9.136718230 Ry :3P 002: 3P -8.767705953 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255927069 Ry :2S 003: 2S -29.454397834 Ry :2PP003: 2P* -23.783638741 Ry :2P 003: 2P -23.512569421 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008850 0.000000 14883.075900 14889.084750 :RTO002: 2 39.353809 0.000000 34991.528945 35030.882754 :RTO003: 3 61.083340 0.000000 6037.130576 6098.213917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804352 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901712 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004970 :DIS : CHARGE DISTANCE ( 0.0012281 for atom 1 spin 1) 0.0008033 :BIG check (qbig,qrms,qtot) 0.409D-03 0.619D-03 0.803D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01686 DISTAN 0.0002507 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003478 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 1.0140 Expected 0.0476 Next 0.0378 All 1.0257 :INFO : Bounds 0.453D-01 0.200D+00 0.265D+01 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 3.715 RED 1.014 PRED 0.048 NEXT 0.038 :INFO : DMIXM and Projections 0.453D-01 0.378D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.206D-03 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.748D-03 ANGLE= 102.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989132 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.451 0.000 0.000 -83.451 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.451 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.451000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE615:615. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 2.00230 *10**21 V / m**2 V20 TOT/SRF= 1.73404 -0.02461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00115 0.00000 0.00000 -1.00115 0.00000 0.00000 0.00000 -1.00115 0.00000 0.00000 -1.00115 0.00000 0.00000 0.00000 2.00230 0.00000 0.00000 2.00230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63595 *10**21 V / m**2 V20 TOT/SRF= 2.28280 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31798 0.00000 0.00000 -1.31798 0.00000 0.00000 0.00000 -1.31798 0.00000 0.00000 -1.31798 0.00000 0.00000 0.00000 2.63595 0.00000 0.00000 2.63595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.83192 *10**21 V / m**2 V20 TOT/SRF= -0.72047 -0.04087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41596 0.00000 0.00000 0.41596 0.00000 0.00000 0.00000 0.41596 0.00000 0.00000 0.41596 0.00000 0.00000 0.00000 -0.83192 0.00000 0.00000 -0.83192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.070 0.000 0.000 -345.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939909E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939909E-02 :DEN : DENSITY INTEGRALS = -6541.704932 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74722 -0.08506 -0.66216 v5,v5c,v5x -0.74722 -0.08506 -0.66216 :VZERY:v0,v0c,v0x -1.76207 -0.99554 -0.76653 v5,v5c,v5x -1.76207 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252363 -3.4252363 -3.4188129 -3.4187454 -3.4187454 :EIG00006: -3.4173758 -2.4782609 -2.0548335 -2.0548335 -2.0547134 :EIG00011: -2.0547134 -2.0546571 -2.0537913 -2.0533738 -2.0533364 :EIG00016: -2.0525299 -2.0522702 -1.0825775 -1.0825775 -1.0813157 :EIG00021: -0.3961867 -0.2535280 0.0990640 0.2383313 0.2509766 :EIG00026: 0.2509766 0.3007046 0.3412985 0.3412985 0.4097252 :EIG00031: 0.4166496 0.4628254 0.4817636 0.4817636 0.5102690 :EIG00036: 0.6162818 0.6657135 0.6657135 0.7163405 0.7707132 :EIG00041: 0.8423962 0.8547851 0.8590814 0.8877519 0.8877519 :EIG00046: 0.9090388 1.1133015 1.1964766 1.1964766 1.2129786 :EIG00051: 1.2539167 1.2539167 1.4579273 1.4732450 1.4738453 :EIG00056: 1.4738453 1.4876933 1.5587180 1.6443871 1.6868747 :EIG00061: 1.8240839 1.8338937 1.8985390 1.8985390 1.9211245 :EIG00066: 1.9211245 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250977 0.282396 2.00000000 :BAN00027: 27 0.263131 0.309330 2.00000000 :BAN00028: 28 0.294277 0.341298 2.00000000 :BAN00029: 29 0.314138 0.374219 2.00000000 :BAN00030: 30 0.349190 0.414262 2.00000000 :BAN00031: 31 0.353561 0.462950 2.00000000 :BAN00032: 32 0.396207 0.470886 2.00000000 :BAN00033: 33 0.402920 0.485087 1.96452585 :BAN00034: 34 0.427640 0.515553 1.74947692 :BAN00035: 35 0.441722 0.567763 0.27611684 :BAN00036: 36 0.465418 0.631789 0.00988039 :BAN00037: 37 0.529041 0.673278 0.00000000 :BAN00038: 38 0.533972 0.737260 0.00000000 :BAN00039: 39 0.675705 0.800605 0.00000000 :BAN00040: 40 0.727961 0.839251 0.00000000 :BAN00041: 41 0.789164 0.889424 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3332 0.0000 1.2479 1.2936 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1420 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990056 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616531 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772890 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724171873 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318404595 Ry :2S 001: 2S -59.244762036 Ry :2PP001: 2P* -50.946756388 Ry :2P 001: 2P -50.029352326 Ry :3S 001: 3S -5.914008654 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.618 0.000 0.000 261.618 :1S 002: 1S -860.156931406 Ry :2S 002: 2S -108.289624840 Ry :2PP002: 2P* -96.646133466 Ry :2P 002: 2P -93.958855161 Ry :3S 002: 3S -13.047710587 Ry :3PP002: 3P* -9.136719826 Ry :3P 002: 3P -8.767707549 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255926797 Ry :2S 003: 2S -29.454398104 Ry :2PP003: 2P* -23.783638958 Ry :2P 003: 2P -23.512569642 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008848 0.000000 14883.073692 14889.082540 :RTO002: 2 39.353850 0.000000 34991.528816 35030.882666 :RTO003: 3 61.083346 0.000000 6037.130319 6098.213665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0786033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907629 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005007 :DIS : CHARGE DISTANCE ( 0.0012356 for atom 1 spin 1) 0.0008082 :BIG check (qbig,qrms,qtot) 0.412D-03 0.623D-03 0.808D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01681 DISTAN 0.0002499 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003500 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 1.0014 Expected 0.0378 Next 0.0358 All 1.0056 :INFO : Bounds 0.451D-01 0.200D+00 0.279D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 3.628 RED 1.001 PRED 0.038 NEXT 0.036 :INFO : DMIXM and Projections 0.451D-01 0.358D-01 :DIRP : |BROYD|= 0.617D-04 |PRATT|= 0.199D-03 ANGLE= 82.7 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.747D-03 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989129 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.452 0.000 0.000 -83.452 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.452 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.452000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE616:616. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 2.00265 *10**21 V / m**2 V20 TOT/SRF= 1.73434 -0.02461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00132 0.00000 0.00000 -1.00132 0.00000 0.00000 0.00000 -1.00132 0.00000 0.00000 -1.00132 0.00000 0.00000 0.00000 2.00265 0.00000 0.00000 2.00265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.63632 *10**21 V / m**2 V20 TOT/SRF= 2.28312 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31816 0.00000 0.00000 -1.31816 0.00000 0.00000 0.00000 -1.31816 0.00000 0.00000 -1.31816 0.00000 0.00000 0.00000 2.63632 0.00000 0.00000 2.63632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.83124 *10**21 V / m**2 V20 TOT/SRF= -0.71987 -0.04087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41562 0.00000 0.00000 0.41562 0.00000 0.00000 0.00000 0.41562 0.00000 0.00000 0.41562 0.00000 0.00000 0.00000 -0.83124 0.00000 0.00000 -0.83124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.078 0.000 0.000 -345.078 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939431E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939431E-02 :DEN : DENSITY INTEGRALS = -6541.704896 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74722 -0.08506 -0.66216 v5,v5c,v5x -0.74722 -0.08506 -0.66216 :VZERY:v0,v0c,v0x -1.76207 -0.99554 -0.76653 v5,v5c,v5x -1.76207 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252360 -3.4252360 -3.4188119 -3.4187451 -3.4187451 :EIG00006: -3.4173748 -2.4782608 -2.0548350 -2.0548350 -2.0547148 :EIG00011: -2.0547148 -2.0546585 -2.0537928 -2.0533751 -2.0533378 :EIG00016: -2.0525312 -2.0522715 -1.0825774 -1.0825774 -1.0813156 :EIG00021: -0.3961872 -0.2535286 0.0990635 0.2383313 0.2509769 :EIG00026: 0.2509769 0.3007047 0.3412985 0.3412985 0.4097255 :EIG00031: 0.4166501 0.4628256 0.4817639 0.4817639 0.5102692 :EIG00036: 0.6162807 0.6657133 0.6657133 0.7163401 0.7707126 :EIG00041: 0.8423962 0.8547852 0.8590807 0.8877519 0.8877519 :EIG00046: 0.9090389 1.1133015 1.1964762 1.1964762 1.2129779 :EIG00051: 1.2539164 1.2539164 1.4579265 1.4732449 1.4738452 :EIG00056: 1.4738452 1.4876931 1.5587179 1.6443869 1.6868732 :EIG00061: 1.8240841 1.8338939 1.8985385 1.8985385 1.9211247 :EIG00066: 1.9211247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250977 0.282396 2.00000000 :BAN00027: 27 0.263131 0.309330 2.00000000 :BAN00028: 28 0.294277 0.341299 2.00000000 :BAN00029: 29 0.314138 0.374220 2.00000000 :BAN00030: 30 0.349190 0.414263 2.00000000 :BAN00031: 31 0.353561 0.462950 2.00000000 :BAN00032: 32 0.396207 0.470886 2.00000000 :BAN00033: 33 0.402921 0.485088 1.96452478 :BAN00034: 34 0.427641 0.515553 1.74947590 :BAN00035: 35 0.441723 0.567763 0.27611697 :BAN00036: 36 0.465417 0.631788 0.00988235 :BAN00037: 37 0.529041 0.673278 0.00000000 :BAN00038: 38 0.533972 0.737260 0.00000000 :BAN00039: 39 0.675704 0.800605 0.00000000 :BAN00040: 40 0.727960 0.839250 0.00000000 :BAN00041: 41 0.789163 0.889424 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3332 0.0000 1.2479 1.2936 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1420 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.990276 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.513010.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616462 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772824 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724192752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318402433 Ry :2S 001: 2S -59.244760670 Ry :2PP001: 2P* -50.946754933 Ry :2P 001: 2P -50.029350880 Ry :3S 001: 3S -5.914008154 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.627 0.000 0.000 261.627 :1S 002: 1S -860.156933033 Ry :2S 002: 2S -108.289626438 Ry :2PP002: 2P* -96.646135071 Ry :2P 002: 2P -93.958856768 Ry :3S 002: 3S -13.047712034 Ry :3PP002: 3P* -9.136721266 Ry :3P 002: 3P -8.767708984 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255925609 Ry :2S 003: 2S -29.454397354 Ry :2PP003: 2P* -23.783638161 Ry :2P 003: 2P -23.512568848 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008845 0.000000 14883.072862 14889.081707 :RTO002: 2 39.353879 0.000000 34991.528767 35030.882646 :RTO003: 3 61.083344 0.000000 6037.130222 6098.213566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0786094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797525 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005021 :DIS : CHARGE DISTANCE ( 0.0012405 for atom 1 spin 1) 0.0008116 :BIG check (qbig,qrms,qtot) 0.413D-03 0.625D-03 0.812D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01679 DISTAN 0.0002498 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003512 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 1.0015 Expected 0.0358 Next 0.0311 All 1.0030 :INFO : Bounds 0.449D-01 0.200D+00 0.321D+01 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.548 RED 1.001 PRED 0.036 NEXT 0.031 :INFO : DMIXM and Projections 0.449D-01 0.311D-01 :DIRP : |BROYD|= 0.653D-04 |PRATT|= 0.194D-03 ANGLE= 121.6 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.746D-03 ANGLE= 120.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989127 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.451 0.000 0.000 -83.451 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.451 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.451000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE617:617. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.00376 *10**21 V / m**2 V20 TOT/SRF= 1.73531 -0.02460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00188 0.00000 0.00000 -1.00188 0.00000 0.00000 0.00000 -1.00188 0.00000 0.00000 -1.00188 0.00000 0.00000 0.00000 2.00376 0.00000 0.00000 2.00376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63704 *10**21 V / m**2 V20 TOT/SRF= 2.28374 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31852 0.00000 0.00000 -1.31852 0.00000 0.00000 0.00000 -1.31852 0.00000 0.00000 -1.31852 0.00000 0.00000 0.00000 2.63704 0.00000 0.00000 2.63704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.83098 *10**21 V / m**2 V20 TOT/SRF= -0.71965 -0.04088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41549 0.00000 0.00000 0.41549 0.00000 0.00000 0.00000 0.41549 0.00000 0.00000 0.41549 0.00000 0.00000 0.00000 -0.83098 0.00000 0.00000 -0.83098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.947 0.000 0.000 -344.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168302E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168302E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338473E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338473E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939203E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939203E-02 :DEN : DENSITY INTEGRALS = -6541.704459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74723 -0.08506 -0.66216 v5,v5c,v5x -0.74723 -0.08506 -0.66216 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76653 v5,v5c,v5x -1.76208 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252328 -3.4252328 -3.4188150 -3.4187420 -3.4187420 :EIG00006: -3.4173780 -2.4782614 -2.0548413 -2.0548413 -2.0547212 :EIG00011: -2.0547212 -2.0546649 -2.0537992 -2.0533812 -2.0533439 :EIG00016: -2.0525373 -2.0522776 -1.0825787 -1.0825787 -1.0813157 :EIG00021: -0.3961875 -0.2535295 0.0990625 0.2383348 0.2509775 :EIG00026: 0.2509775 0.3007101 0.3412993 0.3412993 0.4097236 :EIG00031: 0.4166490 0.4628302 0.4817648 0.4817648 0.5102738 :EIG00036: 0.6162767 0.6657109 0.6657109 0.7163397 0.7707115 :EIG00041: 0.8423936 0.8547870 0.8590788 0.8877517 0.8877517 :EIG00046: 0.9090392 1.1133005 1.1964769 1.1964769 1.2129757 :EIG00051: 1.2539164 1.2539164 1.4579261 1.4732448 1.4738445 :EIG00056: 1.4738445 1.4876935 1.5587191 1.6443863 1.6868696 :EIG00061: 1.8240848 1.8338958 1.8985383 1.8985383 1.9211254 :EIG00066: 1.9211254 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250977 0.282396 2.00000000 :BAN00027: 27 0.263134 0.309335 2.00000000 :BAN00028: 28 0.294277 0.341299 2.00000000 :BAN00029: 29 0.314141 0.374223 2.00000000 :BAN00030: 30 0.349194 0.414262 2.00000000 :BAN00031: 31 0.353564 0.462954 2.00000000 :BAN00032: 32 0.396208 0.470885 2.00000000 :BAN00033: 33 0.402922 0.485088 1.96451688 :BAN00034: 34 0.427640 0.515551 1.74947864 :BAN00035: 35 0.441723 0.567763 0.27611224 :BAN00036: 36 0.465417 0.631784 0.00988423 :BAN00037: 37 0.529042 0.673275 0.00000000 :BAN00038: 38 0.533973 0.737260 0.00000000 :BAN00039: 39 0.675703 0.800605 0.00000000 :BAN00040: 40 0.727957 0.839249 0.00000000 :BAN00041: 41 0.789160 0.889423 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3331 0.0000 1.2480 1.2935 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1419 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.988359 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691811 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513110.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616147 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772837 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724284915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318407048 Ry :2S 001: 2S -59.244765367 Ry :2PP001: 2P* -50.946759719 Ry :2P 001: 2P -50.029355655 Ry :3S 001: 3S -5.914007466 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.550 0.000 0.000 261.550 :1S 002: 1S -860.156942406 Ry :2S 002: 2S -108.289634792 Ry :2PP002: 2P* -96.646143588 Ry :2P 002: 2P -93.958865263 Ry :3S 002: 3S -13.047718579 Ry :3PP002: 3P* -9.136727774 Ry :3P 002: 3P -8.767715451 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255921575 Ry :2S 003: 2S -29.454394879 Ry :2PP003: 2P* -23.783635495 Ry :2P 003: 2P -23.512566194 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008803 0.000000 14883.072977 14889.081781 :RTO002: 2 39.353988 0.000000 34991.528735 35030.882723 :RTO003: 3 61.083334 0.000000 6037.130237 6098.213571 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0786271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907792 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005541 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005075 :DIS : CHARGE DISTANCE ( 0.0012698 for atom 1 spin 1) 0.0008311 :BIG check (qbig,qrms,qtot) 0.423D-03 0.640D-03 0.831D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0002539 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003563 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 1.0156 Expected 0.0311 Next 0.0305 All 1.0149 :INFO : Bounds 0.443D-01 0.200D+00 0.327D+01 0.443D-01 :DIRM : MEMORY 8/8 RESCALE 3.472 RED 1.016 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.443D-01 0.305D-01 :DIRP : |BROYD|= 0.959D-05 |PRATT|= 0.190D-03 ANGLE= 143.4 DEGREES :DIRB : |BROYD|= 0.340D-04 |PRATT|= 0.745D-03 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.397 0.000 0.000 -83.397 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.397 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.397000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.00387 *10**21 V / m**2 V20 TOT/SRF= 1.73540 -0.02460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00193 0.00000 0.00000 -1.00193 0.00000 0.00000 0.00000 -1.00193 0.00000 0.00000 -1.00193 0.00000 0.00000 0.00000 2.00387 0.00000 0.00000 2.00387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63714 *10**21 V / m**2 V20 TOT/SRF= 2.28383 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31857 0.00000 0.00000 -1.31857 0.00000 0.00000 0.00000 -1.31857 0.00000 0.00000 -1.31857 0.00000 0.00000 0.00000 2.63714 0.00000 0.00000 2.63714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.83100 *10**21 V / m**2 V20 TOT/SRF= -0.71967 -0.04088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41550 0.00000 0.00000 0.41550 0.00000 0.00000 0.00000 0.41550 0.00000 0.00000 0.41550 0.00000 0.00000 0.00000 -0.83100 0.00000 0.00000 -0.83100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 344.923 0.000 0.000 -344.923 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168324E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168324E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338497E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939212E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939212E-02 :DEN : DENSITY INTEGRALS = -6541.704416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08506 -0.08506 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74723 -0.08506 -0.66216 v5,v5c,v5x -0.74723 -0.08506 -0.66216 :VZERY:v0,v0c,v0x -1.76208 -0.99554 -0.76653 v5,v5c,v5x -1.76208 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252323 -3.4252323 -3.4188153 -3.4187414 -3.4187414 :EIG00006: -3.4173783 -2.4782620 -2.0548418 -2.0548418 -2.0547217 :EIG00011: -2.0547217 -2.0546655 -2.0537997 -2.0533817 -2.0533444 :EIG00016: -2.0525378 -2.0522781 -1.0825795 -1.0825795 -1.0813162 :EIG00021: -0.3961874 -0.2535294 0.0990625 0.2383355 0.2509777 :EIG00026: 0.2509777 0.3007111 0.3412995 0.3412995 0.4097235 :EIG00031: 0.4166489 0.4628310 0.4817650 0.4817650 0.5102745 :EIG00036: 0.6162760 0.6657106 0.6657106 0.7163397 0.7707114 :EIG00041: 0.8423928 0.8547873 0.8590783 0.8877514 0.8877514 :EIG00046: 0.9090394 1.1133002 1.1964771 1.1964771 1.2129754 :EIG00051: 1.2539164 1.2539164 1.4579261 1.4732448 1.4738444 :EIG00056: 1.4738444 1.4876936 1.5587193 1.6443863 1.6868689 :EIG00061: 1.8240849 1.8338961 1.8985383 1.8985383 1.9211254 :EIG00066: 1.9211254 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250978 0.282396 2.00000000 :BAN00027: 27 0.263135 0.309336 2.00000000 :BAN00028: 28 0.294278 0.341300 2.00000000 :BAN00029: 29 0.314141 0.374224 2.00000000 :BAN00030: 30 0.349194 0.414262 2.00000000 :BAN00031: 31 0.353564 0.462955 2.00000000 :BAN00032: 32 0.396208 0.470885 2.00000000 :BAN00033: 33 0.402923 0.485089 1.96451618 :BAN00034: 34 0.427640 0.515551 1.74948055 :BAN00035: 35 0.441724 0.567763 0.27611308 :BAN00036: 36 0.465417 0.631784 0.00988488 :BAN00037: 37 0.529043 0.673275 0.00000000 :BAN00038: 38 0.533974 0.737260 0.00000000 :BAN00039: 39 0.675703 0.800605 0.00000000 :BAN00040: 40 0.727957 0.839249 0.00000000 :BAN00041: 41 0.789160 0.889423 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3331 0.0000 1.2480 1.2935 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0783 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1419 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.988111 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513110.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616097 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280448 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772845 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000002 :SUM : SUM OF EIGENVALUES = -86.724287589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318407611 Ry :2S 001: 2S -59.244765999 Ry :2PP001: 2P* -50.946760357 Ry :2P 001: 2P -50.029356292 Ry :3S 001: 3S -5.914007260 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.536 0.000 0.000 261.536 :1S 002: 1S -860.156943122 Ry :2S 002: 2S -108.289635412 Ry :2PP002: 2P* -96.646144221 Ry :2P 002: 2P -93.958865893 Ry :3S 002: 3S -13.047719115 Ry :3PP002: 3P* -9.136728307 Ry :3P 002: 3P -8.767715981 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255922002 Ry :2S 003: 2S -29.454395351 Ry :2PP003: 2P* -23.783635960 Ry :2P 003: 2P -23.512566660 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008797 0.000000 14883.073051 14889.081848 :RTO002: 2 39.353999 0.000000 34991.528729 35030.882728 :RTO003: 3 61.083338 0.000000 6037.130248 6098.213586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0786316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277223 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907809 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99609 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005092 :DIS : CHARGE DISTANCE ( 0.0012741 for atom 1 spin 1) 0.0008340 :BIG check (qbig,qrms,qtot) 0.425D-03 0.642D-03 0.834D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0002546 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003572 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 1.0027 Expected 0.0305 Next 0.0293 All 1.0025 :INFO : Bounds 0.442D-01 0.200D+00 0.341D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 3.402 RED 1.003 PRED 0.031 NEXT 0.029 :INFO : DMIXM and Projections 0.442D-01 0.293D-01 :DIRP : |BROYD|= 0.874D-04 |PRATT|= 0.186D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.298D-03 |PRATT|= 0.744D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901667 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.387 0.000 0.000 -83.387 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.387 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE619:619. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45118E+00 :EFG001: EFG = 2.00352 *10**21 V / m**2 V20 TOT/SRF= 1.73510 -0.02461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00176 0.00000 0.00000 -1.00176 0.00000 0.00000 0.00000 -1.00176 0.00000 0.00000 -1.00176 0.00000 0.00000 0.00000 2.00352 0.00000 0.00000 2.00352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63644 *10**21 V / m**2 V20 TOT/SRF= 2.28322 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31822 0.00000 0.00000 -1.31822 0.00000 0.00000 0.00000 -1.31822 0.00000 0.00000 -1.31822 0.00000 0.00000 0.00000 2.63644 0.00000 0.00000 2.63644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37879E+00 :EFG003: EFG = -0.83060 *10**21 V / m**2 V20 TOT/SRF= -0.71932 -0.04086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41530 0.00000 0.00000 0.41530 0.00000 0.00000 0.00000 0.41530 0.00000 0.00000 0.41530 0.00000 0.00000 0.00000 -0.83060 0.00000 0.00000 -0.83060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.099 0.000 0.000 -345.099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938985E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938985E-02 :DEN : DENSITY INTEGRALS = -6541.704340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08505 -0.08505 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74722 -0.08505 -0.66217 v5,v5c,v5x -0.74722 -0.08505 -0.66217 :VZERY:v0,v0c,v0x -1.76207 -0.99554 -0.76653 v5,v5c,v5x -1.76207 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252388 -3.4252388 -3.4188185 -3.4187479 -3.4187479 :EIG00006: -3.4173815 -2.4782523 -2.0548421 -2.0548421 -2.0547220 :EIG00011: -2.0547220 -2.0546656 -2.0537999 -2.0533823 -2.0533450 :EIG00016: -2.0525384 -2.0522787 -1.0825692 -1.0825692 -1.0813084 :EIG00021: -0.3961894 -0.2535313 0.0990624 0.2383296 0.2509736 :EIG00026: 0.2509736 0.3007030 0.3412956 0.3412956 0.4097217 :EIG00031: 0.4166454 0.4628233 0.4817608 0.4817608 0.5102674 :EIG00036: 0.6162836 0.6657112 0.6657112 0.7163398 0.7707107 :EIG00041: 0.8424024 0.8547837 0.8590846 0.8877566 0.8877566 :EIG00046: 0.9090365 1.1133028 1.1964753 1.1964753 1.2129770 :EIG00051: 1.2539161 1.2539161 1.4579257 1.4732437 1.4738449 :EIG00056: 1.4738449 1.4876929 1.5587171 1.6443867 1.6868761 :EIG00061: 1.8240837 1.8338947 1.8985395 1.8985395 1.9211255 :EIG00066: 1.9211255 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250974 0.282395 2.00000000 :BAN00027: 27 0.263130 0.309329 2.00000000 :BAN00028: 28 0.294275 0.341296 2.00000000 :BAN00029: 29 0.314136 0.374217 2.00000000 :BAN00030: 30 0.349188 0.414258 2.00000000 :BAN00031: 31 0.353558 0.462947 2.00000000 :BAN00032: 32 0.396204 0.470885 2.00000000 :BAN00033: 33 0.402917 0.485084 1.96452628 :BAN00034: 34 0.427637 0.515550 1.74948243 :BAN00035: 35 0.441718 0.567761 0.27611212 :BAN00036: 36 0.465415 0.631791 0.00987916 :BAN00037: 37 0.529038 0.673276 0.00000000 :BAN00038: 38 0.533969 0.737258 0.00000000 :BAN00039: 39 0.675703 0.800606 0.00000000 :BAN00040: 40 0.727963 0.839252 0.00000000 :BAN00041: 41 0.789164 0.889428 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56701 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3332 0.0000 1.2480 1.2936 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1420 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.988974 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616505 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280421 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0531 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772766 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724394300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318411002 Ry :2S 001: 2S -59.244767695 Ry :2PP001: 2P* -50.946762203 Ry :2P 001: 2P -50.029358127 Ry :3S 001: 3S -5.914012342 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.640 0.000 0.000 261.640 :1S 002: 1S -860.156944981 Ry :2S 002: 2S -108.289637244 Ry :2PP002: 2P* -96.646146101 Ry :2P 002: 2P -93.958867768 Ry :3S 002: 3S -13.047719500 Ry :3PP002: 3P* -9.136728683 Ry :3P 002: 3P -8.767716329 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255908684 Ry :2S 003: 2S -29.454383553 Ry :2PP003: 2P* -23.783623993 Ry :2P 003: 2P -23.512554704 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008850 0.000000 14883.072652 14889.081502 :RTO002: 2 39.353970 0.000000 34991.528800 35030.882770 :RTO003: 3 61.083250 0.000000 6037.130158 6098.213408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0785734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277746 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901667 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004872 :DIS : CHARGE DISTANCE ( 0.0012336 for atom 1 spin 1) 0.0008076 :BIG check (qbig,qrms,qtot) 0.411D-03 0.622D-03 0.808D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0002479 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003476 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 0.9733 Expected 0.0293 Next 0.0311 All 0.9731 :INFO : Bounds 0.454D-01 0.200D+00 0.322D+01 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 3.335 RED 0.973 PRED 0.029 NEXT 0.031 :INFO : DMIXM and Projections 0.454D-01 0.311D-01 :DIRP : |BROYD|= 0.259D-04 |PRATT|= 0.183D-03 ANGLE= 149.8 DEGREES :DIRB : |BROYD|= 0.812D-04 |PRATT|= 0.743D-03 ANGLE= 155.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0812987 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.459 0.000 0.000 -83.459 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.459 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.459000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE620:620. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45119E+00 :EFG001: EFG = 2.00370 *10**21 V / m**2 V20 TOT/SRF= 1.73526 -0.02461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.00185 0.00000 0.00000 -1.00185 0.00000 0.00000 0.00000 -1.00185 0.00000 0.00000 -1.00185 0.00000 0.00000 0.00000 2.00370 0.00000 0.00000 2.00370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.63661 *10**21 V / m**2 V20 TOT/SRF= 2.28337 0.00772 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31830 0.00000 0.00000 -1.31830 0.00000 0.00000 0.00000 -1.31830 0.00000 0.00000 -1.31830 0.00000 0.00000 0.00000 2.63661 0.00000 0.00000 2.63661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37878E+00 :EFG003: EFG = -0.83074 *10**21 V / m**2 V20 TOT/SRF= -0.71944 -0.04087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41537 0.00000 0.00000 0.41537 0.00000 0.00000 0.00000 0.41537 0.00000 0.00000 0.41537 0.00000 0.00000 0.00000 -0.83074 0.00000 0.00000 -0.83074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 345.050 0.000 0.000 -345.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4338297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939068E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5939068E-02 :DEN : DENSITY INTEGRALS = -6541.704418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08505 -0.08505 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99554 -0.99554 :VZERO:v0,v0c,v0x -0.74722 -0.08505 -0.66217 v5,v5c,v5x -0.74722 -0.08505 -0.66217 :VZERY:v0,v0c,v0x -1.76207 -0.99554 -0.76653 v5,v5c,v5x -1.76207 -0.99554 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252349 -3.4252349 -3.4188162 -3.4187440 -3.4187440 :EIG00006: -3.4173791 -2.4782549 -2.0548427 -2.0548427 -2.0547226 :EIG00011: -2.0547226 -2.0546663 -2.0538006 -2.0533829 -2.0533456 :EIG00016: -2.0525390 -2.0522793 -1.0825720 -1.0825720 -1.0813105 :EIG00021: -0.3961889 -0.2535309 0.0990626 0.2383322 0.2509755 :EIG00026: 0.2509755 0.3007069 0.3412972 0.3412972 0.4097231 :EIG00031: 0.4166476 0.4628273 0.4817629 0.4817629 0.5102714 :EIG00036: 0.6162814 0.6657114 0.6657114 0.7163397 0.7707111 :EIG00041: 0.8423997 0.8547853 0.8590829 0.8877552 0.8877552 :EIG00046: 0.9090377 1.1133021 1.1964759 1.1964759 1.2129767 :EIG00051: 1.2539162 1.2539162 1.4579259 1.4732439 1.4738449 :EIG00056: 1.4738449 1.4876932 1.5587181 1.6443868 1.6868741 :EIG00061: 1.8240841 1.8338953 1.8985393 1.8985393 1.9211256 :EIG00066: 1.9211256 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250975 0.282395 2.00000000 :BAN00027: 27 0.263132 0.309332 2.00000000 :BAN00028: 28 0.294276 0.341297 2.00000000 :BAN00029: 29 0.314139 0.374221 2.00000000 :BAN00030: 30 0.349191 0.414260 2.00000000 :BAN00031: 31 0.353561 0.462951 2.00000000 :BAN00032: 32 0.396207 0.470886 2.00000000 :BAN00033: 33 0.402920 0.485087 1.96452357 :BAN00034: 34 0.427639 0.515551 1.74948568 :BAN00035: 35 0.441721 0.567762 0.27611451 :BAN00036: 36 0.465416 0.631789 0.00988379 :BAN00037: 37 0.529041 0.673276 0.00000000 :BAN00038: 38 0.533972 0.737259 0.00000000 :BAN00039: 39 0.675703 0.800606 0.00000000 :BAN00040: 40 0.727962 0.839251 0.00000000 :BAN00041: 41 0.789163 0.889427 0.00000000 Energy to separate low and high energystates: 0.04906 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56702 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.128644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2203 0.0310 2.1343 4.3331 0.0000 1.2480 1.2936 1.1700 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3981 0.2525 6.1419 0.3934 0.0241 0.3053 :VZZ001: EFG INSIDE SPHERE 1 = 1.988555 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691809 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1487 1.513010.0175 0.0105 0.4927 1.0203 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0583 -0.2941 0.0122 -0.4412 9.9530 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2795 1.5008 0.2533 0.0645 0.3723 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.616327 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.280431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0563 5.9189 0.2939 0.0100 1.9739 3.9450 0.0000 0.0532 0.0625 0.0431 0.1352 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2392 0.1001 0.2647 0.2863 0.3351 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.772790 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.724335759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318407541 Ry :2S 001: 2S -59.244764631 Ry :2PP001: 2P* -50.946759095 Ry :2P 001: 2P -50.029355023 Ry :3S 001: 3S -5.914008974 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 261.611 0.000 0.000 261.611 :1S 002: 1S -860.156945583 Ry :2S 002: 2S -108.289637755 Ry :2PP002: 2P* -96.646146615 Ry :2P 002: 2P -93.958868282 Ry :3S 002: 3S -13.047720177 Ry :3PP002: 3P* -9.136729358 Ry :3P 002: 3P -8.767717007 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255911709 Ry :2S 003: 2S -29.454386381 Ry :2PP003: 2P* -23.783626842 Ry :2P 003: 2P -23.512557551 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008833 0.000000 14883.072796 14889.081629 :RTO002: 2 39.353996 0.000000 34991.528788 35030.882784 :RTO003: 3 61.083275 0.000000 6037.130186 6098.213461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0786025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1277478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6907765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2804312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0812987 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6901650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004951 :DIS : CHARGE DISTANCE ( 0.0012487 for atom 1 spin 1) 0.0008186 :BIG check (qbig,qrms,qtot) 0.416D-03 0.630D-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 10.01678 DISTAN 0.0002502 :CHARG: CLM CHARGE TOTAL 4.51109 DISTAN 0.0003511 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 1.0097 Expected 0.0311 Next 0.2790 All 1.0101 :INFO : Bounds 0.449D-01 0.200D+00 0.358D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.608 RED 1.010 PRED 0.031 NEXT 0.279 :INFO : DMIXM and Projections 0.449D-01 0.279D+00 :DIRP : |BROYD|= 0.321D-02 |PRATT|= 0.198D-03 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.108D-01 |PRATT|= 0.747D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0814210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902824 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 83.439 0.000 0.000 -83.439 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -83.439 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -83.439000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE621:621. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45084E+00 :EFG001: EFG = 1.97702 *10**21 V / m**2 V20 TOT/SRF= 1.71215 -0.02514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98851 0.00000 0.00000 -0.98851 0.00000 0.00000 0.00000 -0.98851 0.00000 0.00000 -0.98851 0.00000 0.00000 0.00000 1.97702 0.00000 0.00000 1.97702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.60934 *10**21 V / m**2 V20 TOT/SRF= 2.25976 0.00763 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30467 0.00000 0.00000 -1.30467 0.00000 0.00000 0.00000 -1.30467 0.00000 0.00000 -1.30467 0.00000 0.00000 0.00000 2.60934 0.00000 0.00000 2.60934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37904E+00 :EFG003: EFG = -0.82143 *10**21 V / m**2 V20 TOT/SRF= -0.71138 -0.04023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41071 0.00000 0.00000 0.41071 0.00000 0.00000 0.00000 0.41071 0.00000 0.00000 0.41071 0.00000 0.00000 0.00000 -0.82143 0.00000 0.00000 -0.82143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.550 0.000 0.000 -351.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157987E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327836E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327836E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934739E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934739E-02 :DEN : DENSITY INTEGRALS = -6541.707759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08461 -0.08461 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74687 -0.08461 -0.66226 v5,v5c,v5x -0.74687 -0.08461 -0.66226 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76653 v5,v5c,v5x -1.76203 -0.99550 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253896 -3.4253896 -3.4188976 -3.4188976 -3.4188154 :EIG00006: -3.4173780 -2.4779395 -2.0548340 -2.0548340 -2.0547140 :EIG00011: -2.0547140 -2.0546536 -2.0537883 -2.0533843 -2.0533469 :EIG00016: -2.0525404 -2.0522807 -1.0822357 -1.0822357 -1.0810595 :EIG00021: -0.3962549 -0.2535878 0.0990716 0.2381520 0.2508742 :EIG00026: 0.2508742 0.3004680 0.3411896 0.3411896 0.4097278 :EIG00031: 0.4166026 0.4626149 0.4816655 0.4816655 0.5100822 :EIG00036: 0.6165497 0.6657688 0.6657688 0.7163457 0.7707024 :EIG00041: 0.8427202 0.8546792 0.8592982 0.8879242 0.8879242 :EIG00046: 0.9089654 1.1133958 1.1964171 1.1964171 1.2130474 :EIG00051: 1.2539085 1.2539085 1.4579218 1.4732072 1.4738732 :EIG00056: 1.4738732 1.4876703 1.5586541 1.6444140 1.6871320 :EIG00061: 1.8240475 1.8338453 1.8985830 1.8985830 1.9211314 :EIG00066: 1.9211314 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250874 0.282373 2.00000000 :BAN00027: 27 0.262969 0.309104 2.00000000 :BAN00028: 28 0.294207 0.341190 2.00000000 :BAN00029: 29 0.314011 0.374032 2.00000000 :BAN00030: 30 0.349009 0.414215 2.00000000 :BAN00031: 31 0.353392 0.462738 2.00000000 :BAN00032: 32 0.396108 0.470899 2.00000000 :BAN00033: 33 0.402789 0.484988 1.96481534 :BAN00034: 34 0.427587 0.515566 1.74938507 :BAN00035: 35 0.441616 0.567729 0.27603248 :BAN00036: 36 0.465391 0.632042 0.00976710 :BAN00037: 37 0.528949 0.673331 0.00000000 :BAN00038: 38 0.533872 0.737228 0.00000000 :BAN00039: 39 0.675709 0.800648 0.00000000 :BAN00040: 40 0.728193 0.839359 0.00000000 :BAN00041: 41 0.789302 0.889598 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56694 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4677 6.2214 0.0310 2.1344 4.3333 0.0000 1.2478 1.2945 1.1702 2.5088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2178 0.3982 0.2524 6.1430 0.3933 0.0241 0.3052 :VZZ001: EFG INSIDE SPHERE 1 = 2.032257 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691515 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512810.0175 0.0105 0.4926 1.0202 0.0000 2.0057 2.0047 2.0033 4.0038 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9530 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.2794 1.5005 0.2532 0.0645 0.3721 0.0102 0.3955 :VZZ002: EFG INSIDE SPHERE 2 = 2.628631 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279648 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0530 0.0624 0.0429 0.1350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2890 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0696 0.2391 0.1000 0.2646 0.2857 0.3349 0.0092 0.3191 :VZZ003: EFG INSIDE SPHERE 3 = -0.770329 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.725752645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9328862739 = 26.2682465465 sum_i Sigma_oo(i)*n(i)/2= 82.5116080774 *n/2= 82.4927724333 :EORB -0.670290960992 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318371498 Ry :2S 001: 2S -59.244678558 Ry :2PP001: 2P* -50.946676078 Ry :2P 001: 2P -50.029271823 Ry :3S 001: 3S -5.914096509 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.442 0.000 0.000 265.442 :1S 002: 1S -860.156975278 Ry :2S 002: 2S -108.289670275 Ry :2PP002: 2P* -96.646180037 Ry :2P 002: 2P -93.958901612 Ry :3S 002: 3S -13.047714149 Ry :3PP002: 3P* -9.136723183 Ry :3P 002: 3P -8.767710094 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255494277 Ry :2S 003: 2S -29.454013454 Ry :2PP003: 2P* -23.783249024 Ry :2P 003: 2P -23.512180043 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010739 0.000000 14883.063586 14889.074325 :RTO002: 2 39.353031 0.000000 34991.531387 35030.884418 :RTO003: 3 61.080603 0.000000 6037.127829 6098.208432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0771799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1291445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0814210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902824 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001804 :DIS : CHARGE DISTANCE ( 0.0001867 for atom 2 spin 1) 0.0001709 :BIG check (qbig,qrms,qtot) 0.622D-04 0.121D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01677 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000885 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 0.2780 Expected 0.2790 Next 0.9883 All 0.2558 :INFO : Bounds 0.899D-01 0.200D+00 0.101D+00 0.899D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 0.278 PRED 0.279 NEXT 0.988 :INFO : DMIXM and Projections 0.899D-01 0.988D+00 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.118D-03 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.559D-03 |PRATT|= 0.382D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903030 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.989447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.108 0.000 0.000 -86.108 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.108 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.108000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE622:622. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45085E+00 :EFG001: EFG = 1.97785 *10**21 V / m**2 V20 TOT/SRF= 1.71287 -0.02513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98892 0.00000 0.00000 -0.98892 0.00000 0.00000 0.00000 -0.98892 0.00000 0.00000 -0.98892 0.00000 0.00000 0.00000 1.97785 0.00000 0.00000 1.97785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19985E+00 :EFG002: EFG = 2.61030 *10**21 V / m**2 V20 TOT/SRF= 2.26058 0.00763 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30515 0.00000 0.00000 -1.30515 0.00000 0.00000 0.00000 -1.30515 0.00000 0.00000 -1.30515 0.00000 0.00000 0.00000 2.61030 0.00000 0.00000 2.61030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37903E+00 :EFG003: EFG = -0.81947 *10**21 V / m**2 V20 TOT/SRF= -0.70968 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40973 0.00000 0.00000 0.40973 0.00000 0.00000 0.00000 0.40973 0.00000 0.00000 0.40973 0.00000 0.00000 0.00000 -0.81947 0.00000 0.00000 -0.81947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.406 0.000 0.000 -351.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5933833E-02 :DEN : DENSITY INTEGRALS = -6541.709584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08461 -0.08461 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74687 -0.08461 -0.66226 v5,v5c,v5x -0.74687 -0.08461 -0.66226 :VZERY:v0,v0c,v0x -1.76204 -0.99551 -0.76653 v5,v5c,v5x -1.76204 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253747 -3.4253747 -3.4188826 -3.4188826 -3.4188094 :EIG00006: -3.4173719 -2.4779628 -2.0548111 -2.0548111 -2.0546911 :EIG00011: -2.0546911 -2.0546309 -2.0537655 -2.0533610 -2.0533236 :EIG00016: -2.0525170 -2.0522573 -1.0822574 -1.0822574 -1.0810818 :EIG00021: -0.3962482 -0.2535798 0.0990749 0.2381609 0.2508817 :EIG00026: 0.2508817 0.3004821 0.3411974 0.3411974 0.4097329 :EIG00031: 0.4166091 0.4626294 0.4816719 0.4816719 0.5100983 :EIG00036: 0.6165388 0.6657741 0.6657741 0.7163447 0.7707098 :EIG00041: 0.8427047 0.8546843 0.8592841 0.8879110 0.8879110 :EIG00046: 0.9089699 1.1133904 1.1964218 1.1964218 1.2130496 :EIG00051: 1.2539106 1.2539106 1.4579201 1.4732105 1.4738738 :EIG00056: 1.4738738 1.4876706 1.5586585 1.6444153 1.6871190 :EIG00061: 1.8240457 1.8338420 1.8985807 1.8985807 1.9211283 :EIG00066: 1.9211283 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250882 0.282379 2.00000000 :BAN00027: 27 0.262977 0.309118 2.00000000 :BAN00028: 28 0.294214 0.341197 2.00000000 :BAN00029: 29 0.314020 0.374044 2.00000000 :BAN00030: 30 0.349018 0.414221 2.00000000 :BAN00031: 31 0.353399 0.462753 2.00000000 :BAN00032: 32 0.396117 0.470901 2.00000000 :BAN00033: 33 0.402799 0.484996 1.96480829 :BAN00034: 34 0.427594 0.515572 1.74938664 :BAN00035: 35 0.441625 0.567736 0.27603652 :BAN00036: 36 0.465398 0.632032 0.00976855 :BAN00037: 37 0.528960 0.673336 0.00000000 :BAN00038: 38 0.533883 0.737235 0.00000000 :BAN00039: 39 0.675713 0.800644 0.00000000 :BAN00040: 40 0.728183 0.839355 0.00000000 :BAN00041: 41 0.789298 0.889587 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97386 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2233 0.0310 2.1342 4.3332 0.0000 1.2477 1.2955 1.1691 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2523 6.1449 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.011999 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691058 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2786 1.5001 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.648708 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278987 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2851 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778011 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727249267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318349931 Ry :2S 001: 2S -59.244660875 Ry :2PP001: 2P* -50.946657879 Ry :2P 001: 2P -50.029253670 Ry :3S 001: 3S -5.914084317 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.367 0.000 0.000 265.367 :1S 002: 1S -860.156934910 Ry :2S 002: 2S -108.289634486 Ry :2PP002: 2P* -96.646143415 Ry :2P 002: 2P -93.958865104 Ry :3S 002: 3S -13.047689966 Ry :3PP002: 3P* -9.136699153 Ry :3P 002: 3P -8.767686299 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255534462 Ry :2S 003: 2S -29.454047679 Ry :2PP003: 2P* -23.783283946 Ry :2P 003: 2P -23.512214920 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010132 0.000000 14883.062450 14889.072582 :RTO002: 2 39.348867 0.000000 34991.530817 35030.879684 :RTO003: 3 61.079427 0.000000 6037.127862 6098.207289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1308212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903030 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006330 :DIS : CHARGE DISTANCE ( 0.0012187 for atom 1 spin 1) 0.0007291 :BIG check (qbig,qrms,qtot) 0.406D-03 0.595D-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 10.01677 DISTAN 0.0001373 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002677 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 2.4955 Expected 0.9883 Next 0.3267 All 2.9275 :INFO : Bounds 0.449D-01 0.200D+00 0.306D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.640 RED 2.495 PRED 0.988 NEXT 0.327 :INFO : DMIXM and Projections 0.449D-01 0.327D+00 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.109D-03 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.808D-03 |PRATT|= 0.560D-03 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902865 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994341 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.039 0.000 0.000 -86.039 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.039 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.039000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE623:623. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.97796 *10**21 V / m**2 V20 TOT/SRF= 1.71297 -0.02510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98898 0.00000 0.00000 -0.98898 0.00000 0.00000 0.00000 -0.98898 0.00000 0.00000 -0.98898 0.00000 0.00000 0.00000 1.97796 0.00000 0.00000 1.97796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19984E+00 :EFG002: EFG = 2.61146 *10**21 V / m**2 V20 TOT/SRF= 2.26159 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30573 0.00000 0.00000 -1.30573 0.00000 0.00000 0.00000 -1.30573 0.00000 0.00000 -1.30573 0.00000 0.00000 0.00000 2.61146 0.00000 0.00000 2.61146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37901E+00 :EFG003: EFG = -0.82114 *10**21 V / m**2 V20 TOT/SRF= -0.71113 -0.04027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41057 0.00000 0.00000 0.41057 0.00000 0.00000 0.00000 0.41057 0.00000 0.00000 0.41057 0.00000 0.00000 0.00000 -0.82114 0.00000 0.00000 -0.82114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.078 0.000 0.000 -351.078 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4328334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5934706E-02 :DEN : DENSITY INTEGRALS = -6541.709013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08464 -0.08464 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99551 -0.99551 :VZERO:v0,v0c,v0x -0.74689 -0.08464 -0.66225 v5,v5c,v5x -0.74689 -0.08464 -0.66225 :VZERY:v0,v0c,v0x -1.76204 -0.99551 -0.76653 v5,v5c,v5x -1.76204 -0.99551 -0.76653 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253652 -3.4253652 -3.4188732 -3.4188732 -3.4188020 :EIG00006: -3.4173645 -2.4779742 -2.0548213 -2.0548213 -2.0547013 :EIG00011: -2.0547013 -2.0546412 -2.0537758 -2.0533707 -2.0533333 :EIG00016: -2.0525267 -2.0522670 -1.0822708 -1.0822708 -1.0810896 :EIG00021: -0.3962467 -0.2535794 0.0990737 0.2381704 0.2508886 :EIG00026: 0.2508886 0.3004948 0.3412034 0.3412034 0.4097363 :EIG00031: 0.4166161 0.4626411 0.4816798 0.4816798 0.5101083 :EIG00036: 0.6165266 0.6657713 0.6657713 0.7163448 0.7707083 :EIG00041: 0.8426900 0.8546904 0.8592761 0.8879051 0.8879051 :EIG00046: 0.9089752 1.1133875 1.1964238 1.1964238 1.2130451 :EIG00051: 1.2539104 1.2539104 1.4579216 1.4732114 1.4738728 :EIG00056: 1.4738728 1.4876721 1.5586618 1.6444139 1.6871088 :EIG00061: 1.8240491 1.8338465 1.8985788 1.8985788 1.9211296 :EIG00066: 1.9211296 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250889 0.282379 2.00000000 :BAN00027: 27 0.262985 0.309130 2.00000000 :BAN00028: 28 0.294218 0.341203 2.00000000 :BAN00029: 29 0.314026 0.374056 2.00000000 :BAN00030: 30 0.349029 0.414228 2.00000000 :BAN00031: 31 0.353411 0.462765 2.00000000 :BAN00032: 32 0.396124 0.470901 2.00000000 :BAN00033: 33 0.402809 0.485003 1.96478885 :BAN00034: 34 0.427600 0.515573 1.74938178 :BAN00035: 35 0.441635 0.567739 0.27603894 :BAN00036: 36 0.465398 0.632021 0.00978440 :BAN00037: 37 0.528967 0.673333 0.00000000 :BAN00038: 38 0.533890 0.737235 0.00000000 :BAN00039: 39 0.675712 0.800644 0.00000000 :BAN00040: 40 0.728173 0.839351 0.00000000 :BAN00041: 41 0.789292 0.889581 0.00000000 Energy to separate low and high energystates: 0.04907 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97386 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56677 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2232 0.0310 2.1342 4.3332 0.0000 1.2477 1.2955 1.1691 2.5110 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2523 6.1448 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 2.011625 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691091 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512410.0175 0.0105 0.4924 1.0200 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2942 0.0123 -0.4408 9.9529 -2.0538 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2786 1.5001 0.2531 0.0645 0.3719 0.0102 0.3957 :VZZ002: EFG INSIDE SPHERE 2 = 2.647875 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279026 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2643 0.2852 0.3341 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.778271 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727269806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318349069 Ry :2S 001: 2S -59.244661842 Ry :2PP001: 2P* -50.946658755 Ry :2P 001: 2P -50.029254550 Ry :3S 001: 3S -5.914076241 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.170 0.000 0.000 265.170 :1S 002: 1S -860.156949923 Ry :2S 002: 2S -108.289647404 Ry :2PP002: 2P* -96.646156624 Ry :2P 002: 2P -93.958878270 Ry :3S 002: 3S -13.047700474 Ry :3PP002: 3P* -9.136709608 Ry :3P 002: 3P -8.767696703 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255545931 Ry :2S 003: 2S -29.454058685 Ry :2PP003: 2P* -23.783294987 Ry :2P 003: 2P -23.512225959 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010019 0.000000 14883.063760 14889.073779 :RTO002: 2 39.349047 0.000000 34991.530922 35030.879968 :RTO003: 3 61.079518 0.000000 6037.128038 6098.207556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1307201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6900590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902865 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002468 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006033 :DIS : CHARGE DISTANCE ( 0.0011384 for atom 1 spin 1) 0.0006747 :BIG check (qbig,qrms,qtot) 0.379D-03 0.555D-03 0.675D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01678 DISTAN 0.0001234 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002503 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.9172 Expected 0.3267 Next 0.1995 All 0.9334 :INFO : Bounds 0.481D-01 0.200D+00 0.501D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 0.917 PRED 0.327 NEXT 0.200 :INFO : DMIXM and Projections 0.481D-01 0.200D+00 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.107D-03 ANGLE= 109.9 DEGREES :DIRB : |BROYD|= 0.403D-02 |PRATT|= 0.560D-03 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904016 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994317 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.908 0.000 0.000 -85.908 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.908 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.908000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE624:624. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45083E+00 :EFG001: EFG = 1.98913 *10**21 V / m**2 V20 TOT/SRF= 1.72263 -0.02512 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99456 0.00000 0.00000 -0.99456 0.00000 0.00000 0.00000 -0.99456 0.00000 0.00000 -0.99456 0.00000 0.00000 0.00000 1.98913 0.00000 0.00000 1.98913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.61150 *10**21 V / m**2 V20 TOT/SRF= 2.26163 0.00763 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30575 0.00000 0.00000 -1.30575 0.00000 0.00000 0.00000 -1.30575 0.00000 0.00000 -1.30575 0.00000 0.00000 0.00000 2.61150 0.00000 0.00000 2.61150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37904E+00 :EFG003: EFG = -0.80761 *10**21 V / m**2 V20 TOT/SRF= -0.69941 -0.04007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40381 0.00000 0.00000 0.40381 0.00000 0.00000 0.00000 0.40381 0.00000 0.00000 0.40381 0.00000 0.00000 0.00000 -0.80761 0.00000 0.00000 -0.80761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.738 0.000 0.000 -351.738 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4326182E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5927162E-02 :DEN : DENSITY INTEGRALS = -6541.712046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08454 -0.08454 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74684 -0.08454 -0.66230 v5,v5c,v5x -0.74684 -0.08454 -0.66230 :VZERY:v0,v0c,v0x -1.76206 -0.99552 -0.76654 v5,v5c,v5x -1.76206 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254159 -3.4254159 -3.4189239 -3.4189239 -3.4189035 :EIG00006: -3.4174661 -2.4779777 -2.0547281 -2.0547281 -2.0546081 :EIG00011: -2.0546081 -2.0545478 -2.0536825 -2.0532779 -2.0532405 :EIG00016: -2.0524334 -2.0521738 -1.0822645 -1.0822645 -1.0811046 :EIG00021: -0.3962367 -0.2535628 0.0990789 0.2381415 0.2508492 :EIG00026: 0.2508492 0.3004522 0.3411787 0.3411787 0.4096833 :EIG00031: 0.4165446 0.4625941 0.4816279 0.4816279 0.5100689 :EIG00036: 0.6165429 0.6657685 0.6657685 0.7163420 0.7707223 :EIG00041: 0.8427137 0.8546672 0.8592734 0.8879006 0.8879006 :EIG00046: 0.9089437 1.1133786 1.1964256 1.1964256 1.2130590 :EIG00051: 1.2539149 1.2539149 1.4579065 1.4732160 1.4738694 :EIG00056: 1.4738694 1.4876662 1.5586512 1.6444140 1.6871084 :EIG00061: 1.8240286 1.8338219 1.8985808 1.8985808 1.9211142 :EIG00066: 1.9211142 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250849 0.282383 2.00000000 :BAN00027: 27 0.262960 0.309086 2.00000000 :BAN00028: 28 0.294207 0.341179 2.00000000 :BAN00029: 29 0.314005 0.374004 2.00000000 :BAN00030: 30 0.348978 0.414158 2.00000000 :BAN00031: 31 0.353348 0.462718 2.00000000 :BAN00032: 32 0.396082 0.470897 2.00000000 :BAN00033: 33 0.402747 0.484951 1.96486657 :BAN00034: 34 0.427547 0.515547 1.74946517 :BAN00035: 35 0.441563 0.567713 0.27602589 :BAN00036: 36 0.465399 0.632029 0.00964236 :BAN00037: 37 0.528920 0.673328 0.00000000 :BAN00038: 38 0.533843 0.737238 0.00000000 :BAN00039: 39 0.675718 0.800625 0.00000000 :BAN00040: 40 0.728181 0.839351 0.00000000 :BAN00041: 41 0.789298 0.889580 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97382 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56672 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132188 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2238 0.0310 2.1342 4.3332 0.0000 1.2479 1.2955 1.1690 2.5114 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2523 6.1453 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.994492 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512210.0175 0.0105 0.4923 1.0199 0.0000 2.0057 2.0046 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0537 0.0003 -2.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2785 1.4999 0.2530 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.651680 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2927 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2851 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.776648 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727040975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318402150 Ry :2S 001: 2S -59.244718577 Ry :2PP001: 2P* -50.946715117 Ry :2P 001: 2P -50.029310951 Ry :3S 001: 3S -5.914144129 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.584 0.000 0.000 265.584 :1S 002: 1S -860.156795660 Ry :2S 002: 2S -108.289511970 Ry :2PP002: 2P* -96.646018081 Ry :2P 002: 2P -93.958740170 Ry :3S 002: 3S -13.047602643 Ry :3PP002: 3P* -9.136612334 Ry :3P 002: 3P -8.767600194 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255586994 Ry :2S 003: 2S -29.454086864 Ry :2PP003: 2P* -23.783324715 Ry :2P 003: 2P -23.512255585 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010386 0.000000 14883.054348 14889.064734 :RTO002: 2 39.347631 0.000000 34991.528802 35030.876434 :RTO003: 3 61.079571 0.000000 6037.127231 6098.206802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0749616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1312914 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6898159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2789058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904016 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006728 :DIS : CHARGE DISTANCE ( 0.0016064 for atom 1 spin 1) 0.0009922 :BIG check (qbig,qrms,qtot) 0.535D-03 0.787D-03 0.992D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01670 DISTAN 0.0001920 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0003720 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 1.5215 Expected 0.1995 Next 0.1418 All 1.4891 :INFO : Bounds 0.323D-01 0.200D+00 0.705D+00 0.323D-01 :DIRM : MEMORY 8/8 RESCALE 3.768 RED 1.521 PRED 0.200 NEXT 0.142 :INFO : DMIXM and Projections 0.323D-01 0.142D+00 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.114D-03 ANGLE= 150.5 DEGREES :DIRB : |BROYD|= 0.900D-03 |PRATT|= 0.561D-03 ANGLE= 119.8 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904132 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.154 0.000 0.000 -86.154 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.154 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.154000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE625:625. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45080E+00 :EFG001: EFG = 1.98983 *10**21 V / m**2 V20 TOT/SRF= 1.72325 -0.02515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99492 0.00000 0.00000 -0.99492 0.00000 0.00000 0.00000 -0.99492 0.00000 0.00000 -0.99492 0.00000 0.00000 0.00000 1.98983 0.00000 0.00000 1.98983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.60962 *10**21 V / m**2 V20 TOT/SRF= 2.26000 0.00762 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30481 0.00000 0.00000 -1.30481 0.00000 0.00000 0.00000 -1.30481 0.00000 0.00000 -1.30481 0.00000 0.00000 0.00000 2.60962 0.00000 0.00000 2.60962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37907E+00 :EFG003: EFG = -0.80590 *10**21 V / m**2 V20 TOT/SRF= -0.69793 -0.04001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40295 0.00000 0.00000 0.40295 0.00000 0.00000 0.00000 0.40295 0.00000 0.00000 0.40295 0.00000 0.00000 0.00000 -0.80590 0.00000 0.00000 -0.80590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.311 0.000 0.000 -352.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4325389E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925980E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5925980E-02 :DEN : DENSITY INTEGRALS = -6541.710906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08449 -0.08449 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74680 -0.08449 -0.66231 v5,v5c,v5x -0.74680 -0.08449 -0.66231 :VZERY:v0,v0c,v0x -1.76206 -0.99552 -0.76654 v5,v5c,v5x -1.76206 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4254529 -3.4254529 -3.4189610 -3.4189610 -3.4189399 :EIG00006: -3.4175026 -2.4779402 -2.0547285 -2.0547285 -2.0546085 :EIG00011: -2.0546085 -2.0545479 -2.0536826 -2.0532791 -2.0532417 :EIG00016: -2.0524346 -2.0521749 -1.0822253 -1.0822253 -1.0810736 :EIG00021: -0.3962441 -0.2535696 0.0990768 0.2381167 0.2508256 :EIG00026: 0.2508256 0.3004157 0.3411589 0.3411589 0.4096621 :EIG00031: 0.4165147 0.4625567 0.4816022 0.4816022 0.5100326 :EIG00036: 0.6165694 0.6657633 0.6657633 0.7163427 0.7707172 :EIG00041: 0.8427498 0.8546511 0.8592969 0.8879209 0.8879209 :EIG00046: 0.9089269 1.1133856 1.1964187 1.1964187 1.2130627 :EIG00051: 1.2539135 1.2539135 1.4579040 1.4732123 1.4738687 :EIG00056: 1.4738687 1.4876634 1.5586411 1.6444133 1.6871323 :EIG00061: 1.8240237 1.8338172 1.8985855 1.8985855 1.9211138 :EIG00066: 1.9211138 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250826 0.282376 2.00000000 :BAN00027: 27 0.262939 0.309050 2.00000000 :BAN00028: 28 0.294193 0.341159 2.00000000 :BAN00029: 29 0.313985 0.373969 2.00000000 :BAN00030: 30 0.348946 0.414129 2.00000000 :BAN00031: 31 0.353316 0.462680 2.00000000 :BAN00032: 32 0.396056 0.470893 2.00000000 :BAN00033: 33 0.402713 0.484924 1.96490616 :BAN00034: 34 0.427521 0.515532 1.74948378 :BAN00035: 35 0.441529 0.567696 0.27601384 :BAN00036: 36 0.465389 0.632052 0.00959621 :BAN00037: 37 0.528891 0.673323 0.00000000 :BAN00038: 38 0.533813 0.737230 0.00000000 :BAN00039: 39 0.675714 0.800626 0.00000000 :BAN00040: 40 0.728203 0.839359 0.00000000 :BAN00041: 41 0.789309 0.889599 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97380 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56670 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.132480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4018 6.4675 6.2240 0.0310 2.1342 4.3332 0.0000 1.2479 1.2955 1.1690 2.5116 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0960 -0.3373 6.0695 -3.3788 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2179 0.3980 0.2523 6.1456 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.993947 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512110.0175 0.0105 0.4923 1.0198 0.0000 2.0057 2.0046 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4407 9.9529 -2.0537 0.0003 -2.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2785 1.4998 0.2530 0.0645 0.3718 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.653470 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.278784 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2926 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0426 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4708 5.8188 -1.0814 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2642 0.2850 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.776382 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.727790705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318437678 Ry :2S 001: 2S -59.244751018 Ry :2PP001: 2P* -50.946747872 Ry :2P 001: 2P -50.029343682 Ry :3S 001: 3S -5.914180782 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.911 0.000 0.000 265.911 :1S 002: 1S -860.156800488 Ry :2S 002: 2S -108.289516742 Ry :2PP002: 2P* -96.646022989 Ry :2P 002: 2P -93.958745064 Ry :3S 002: 3S -13.047603313 Ry :3PP002: 3P* -9.136612979 Ry :3P 002: 3P -8.767600759 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255538096 Ry :2S 003: 2S -29.454041989 Ry :2PP003: 2P* -23.783279381 Ry :2P 003: 2P -23.512210281 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010568 0.000000 14883.053097 14889.063665 :RTO002: 2 39.347474 0.000000 34991.528943 35030.876417 :RTO003: 3 61.079209 0.000000 6037.126966 6098.206176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0746356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1315833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6897481 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2787838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1289619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6904132 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007735 :DIS : CHARGE DISTANCE ( 0.0018394 for atom 1 spin 1) 0.0011360 :BIG check (qbig,qrms,qtot) 0.613D-03 0.901D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01668 DISTAN 0.0002151 :CHARG: CLM CHARGE TOTAL 4.51106 DISTAN 0.0004275 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 1.1347 Expected 0.1418 Next 0.1135 All 1.1478 :INFO : Bounds 0.282D-01 0.200D+00 0.881D+00 0.282D-01 :DIRM : MEMORY 8/8 RESCALE 3.836 RED 1.135 PRED 0.142 NEXT 0.114 :INFO : DMIXM and Projections 0.282D-01 0.114D+00 :DIRP : |BROYD|= 0.701D-03 |PRATT|= 0.113D-03 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.561D-03 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994523 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 86.400 0.000 0.000 -86.400 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -86.400 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -86.400000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE626:626. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45087E+00 :EFG001: EFG = 1.98760 *10**21 V / m**2 V20 TOT/SRF= 1.72131 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99380 0.00000 0.00000 -0.99380 0.00000 0.00000 0.00000 -0.99380 0.00000 0.00000 -0.99380 0.00000 0.00000 0.00000 1.98760 0.00000 0.00000 1.98760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19986E+00 :EFG002: EFG = 2.61372 *10**21 V / m**2 V20 TOT/SRF= 2.26354 0.00764 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30686 0.00000 0.00000 -1.30686 0.00000 0.00000 0.00000 -1.30686 0.00000 0.00000 -1.30686 0.00000 0.00000 0.00000 2.61372 0.00000 0.00000 2.61372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37900E+00 :EFG003: EFG = -0.81023 *10**21 V / m**2 V20 TOT/SRF= -0.70168 -0.04015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40511 0.00000 0.00000 0.40511 0.00000 0.00000 0.00000 0.40511 0.00000 0.00000 0.40511 0.00000 0.00000 0.00000 -0.81023 0.00000 0.00000 -0.81023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 351.075 0.000 0.000 -351.075 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327205E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928865E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5928865E-02 :DEN : DENSITY INTEGRALS = -6541.712966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08460 -0.08460 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74688 -0.08460 -0.66229 v5,v5c,v5x -0.74688 -0.08460 -0.66229 :VZERY:v0,v0c,v0x -1.76206 -0.99552 -0.76654 v5,v5c,v5x -1.76206 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253746 -3.4253746 -3.4188827 -3.4188827 -3.4188597 :EIG00006: -3.4174223 -2.4780191 -2.0547330 -2.0547330 -2.0546130 :EIG00011: -2.0546130 -2.0545531 -2.0536877 -2.0532818 -2.0532443 :EIG00016: -2.0524374 -2.0521777 -1.0823083 -1.0823083 -1.0811380 :EIG00021: -0.3962291 -0.2535562 0.0990807 0.2381694 0.2508766 :EIG00026: 0.2508766 0.3004931 0.3412014 0.3412014 0.4097084 :EIG00031: 0.4165801 0.4626359 0.4816580 0.4816580 0.5101089 :EIG00036: 0.6165124 0.6657736 0.6657736 0.7163414 0.7707266 :EIG00041: 0.8426722 0.8546856 0.8592475 0.8878783 0.8878783 :EIG00046: 0.9089636 1.1133713 1.1964330 1.1964330 1.2130539 :EIG00051: 1.2539160 1.2539160 1.4579099 1.4732199 1.4738700 :EIG00056: 1.4738700 1.4876695 1.5586625 1.6444145 1.6870816 :EIG00061: 1.8240352 1.8338283 1.8985752 1.8985752 1.9211154 :EIG00066: 1.9211154 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250877 0.282390 2.00000000 :BAN00027: 27 0.262985 0.309127 2.00000000 :BAN00028: 28 0.294222 0.341201 2.00000000 :BAN00029: 29 0.314028 0.374044 2.00000000 :BAN00030: 30 0.349014 0.414193 2.00000000 :BAN00031: 31 0.353385 0.462760 2.00000000 :BAN00032: 32 0.396111 0.470900 2.00000000 :BAN00033: 33 0.402786 0.484982 1.96481950 :BAN00034: 34 0.427576 0.515563 1.74944053 :BAN00035: 35 0.441604 0.567732 0.27604096 :BAN00036: 36 0.465409 0.632003 0.00969900 :BAN00037: 37 0.528953 0.673333 0.00000000 :BAN00038: 38 0.533876 0.737246 0.00000000 :BAN00039: 39 0.675721 0.800625 0.00000000 :BAN00040: 40 0.728156 0.839341 0.00000000 :BAN00041: 41 0.789284 0.889559 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56675 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2234 0.0310 2.1342 4.3332 0.0000 1.2478 1.2954 1.1690 2.5113 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2523 6.1450 0.3932 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.996159 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2786 1.5000 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.649543 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279045 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2928 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2386 0.1000 0.2643 0.2852 0.3340 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726281858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318365114 Ry :2S 001: 2S -59.244684320 Ry :2PP001: 2P* -50.946680625 Ry :2P 001: 2P -50.029276474 Ry :3S 001: 3S -5.914102360 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.204 0.000 0.000 265.204 :1S 002: 1S -860.156799333 Ry :2S 002: 2S -108.289514567 Ry :2PP002: 2P* -96.646020719 Ry :2P 002: 2P -93.958742796 Ry :3S 002: 3S -13.047607463 Ry :3PP002: 3P* -9.136617148 Ry :3P 002: 3P -8.767605051 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255638703 Ry :2S 003: 2S -29.454134848 Ry :2PP003: 2P* -23.783373119 Ry :2P 003: 2P -23.512303962 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010162 0.000000 14883.056262 14889.066423 :RTO002: 2 39.347874 0.000000 34991.528759 35030.876633 :RTO003: 3 61.079963 0.000000 6037.127568 6098.207531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0753366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1309497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013337 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004405 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005593 :DIS : CHARGE DISTANCE ( 0.0013337 for atom 1 spin 1) 0.0008215 :BIG check (qbig,qrms,qtot) 0.445D-03 0.653D-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 10.01673 DISTAN 0.0001621 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0003066 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 0.7357 Expected 0.1135 Next 0.1509 All 0.7188 :INFO : Bounds 0.392D-01 0.200D+00 0.663D+00 0.392D-01 :DIRM : MEMORY 8/8 RESCALE 3.900 RED 0.736 PRED 0.114 NEXT 0.151 :INFO : DMIXM and Projections 0.392D-01 0.151D+00 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.121D-03 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.418D-03 |PRATT|= 0.561D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0813016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798035 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.871 0.000 0.000 -85.871 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.871 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.871000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE627:627. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45088E+00 :EFG001: EFG = 1.98548 *10**21 V / m**2 V20 TOT/SRF= 1.71947 -0.02508 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.99274 0.00000 0.00000 -0.99274 0.00000 0.00000 0.00000 -0.99274 0.00000 0.00000 -0.99274 0.00000 0.00000 0.00000 1.98548 0.00000 0.00000 1.98548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.61485 *10**21 V / m**2 V20 TOT/SRF= 2.26453 0.00765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.30743 0.00000 0.00000 -1.30743 0.00000 0.00000 0.00000 -1.30743 0.00000 0.00000 -1.30743 0.00000 0.00000 0.00000 2.61485 0.00000 0.00000 2.61485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37899E+00 :EFG003: EFG = -0.81104 *10**21 V / m**2 V20 TOT/SRF= -0.70238 -0.04018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.40552 0.00000 0.00000 0.40552 0.00000 0.00000 0.00000 0.40552 0.00000 0.00000 0.40552 0.00000 0.00000 0.00000 -0.81104 0.00000 0.00000 -0.81104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 350.895 0.000 0.000 -350.895 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327553E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4327553E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929488E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5929488E-02 :DEN : DENSITY INTEGRALS = -6541.713224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08462 -0.08462 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99552 -0.99552 :VZERO:v0,v0c,v0x -0.74690 -0.08462 -0.66228 v5,v5c,v5x -0.74690 -0.08462 -0.66228 :VZERY:v0,v0c,v0x -1.76205 -0.99552 -0.76654 v5,v5c,v5x -1.76205 -0.99552 -0.76654 :VZERX:v0,v0c,v0x -0.73570 0.00000 -0.73570 v5,v5c,v5x -0.73570 0.00000 -0.73570 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4253626 -3.4253626 -3.4188707 -3.4188707 -3.4188419 :EIG00006: -3.4174045 -2.4780363 -2.0547332 -2.0547332 -2.0546132 :EIG00011: -2.0546132 -2.0545534 -2.0536880 -2.0532813 -2.0532439 :EIG00016: -2.0524370 -2.0521773 -1.0823264 -1.0823264 -1.0811520 :EIG00021: -0.3962260 -0.2535532 0.0990812 0.2381778 0.2508870 :EIG00026: 0.2508870 0.3005054 0.3412100 0.3412100 0.4097185 :EIG00031: 0.4165942 0.4626478 0.4816689 0.4816689 0.5101203 :EIG00036: 0.6165008 0.6657759 0.6657759 0.7163411 0.7707280 :EIG00041: 0.8426557 0.8546914 0.8592368 0.8878689 0.8878689 :EIG00046: 0.9089715 1.1133689 1.1964356 1.1964356 1.2130520 :EIG00051: 1.2539162 1.2539162 1.4579105 1.4732220 1.4738703 :EIG00056: 1.4738703 1.4876702 1.5586662 1.6444149 1.6870711 :EIG00061: 1.8240379 1.8338300 1.8985723 1.8985723 1.9211156 :EIG00066: 1.9211156 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250887 0.282392 2.00000000 :BAN00027: 27 0.262993 0.309139 2.00000000 :BAN00028: 28 0.294228 0.341210 2.00000000 :BAN00029: 29 0.314036 0.374057 2.00000000 :BAN00030: 30 0.349026 0.414207 2.00000000 :BAN00031: 31 0.353398 0.462771 2.00000000 :BAN00032: 32 0.396121 0.470900 2.00000000 :BAN00033: 33 0.402799 0.484994 1.96480522 :BAN00034: 34 0.427587 0.515570 1.74943020 :BAN00035: 35 0.441618 0.567738 0.27605378 :BAN00036: 36 0.465412 0.631993 0.00972050 :BAN00037: 37 0.528964 0.673335 0.00000000 :BAN00038: 38 0.533887 0.737248 0.00000000 :BAN00039: 39 0.675722 0.800624 0.00000000 :BAN00040: 40 0.728145 0.839337 0.00000000 :BAN00041: 41 0.789279 0.889550 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97385 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56676 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.131730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4675 6.2233 0.0310 2.1342 4.3332 0.0000 1.2478 1.2954 1.1690 2.5112 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3787 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2523 6.1449 0.3933 0.0241 0.3049 :VZZ001: EFG INSIDE SPHERE 1 = 1.998328 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.690959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512310.0175 0.0105 0.4924 1.0199 0.0000 2.0057 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0581 -0.2942 0.0123 -0.4408 9.9529 -2.0537 0.0003 -2.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.2786 1.5000 0.2531 0.0645 0.3719 0.0102 0.3956 :VZZ002: EFG INSIDE SPHERE 2 = 2.648820 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0561 5.9187 0.2929 0.0100 1.9739 3.9449 0.0000 0.0530 0.0622 0.0427 0.1349 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4709 5.8188 -1.0815 0.0076 -0.2889 0.0008 -0.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2643 0.2852 0.3341 0.0092 0.3187 :VZZ003: EFG INSIDE SPHERE 3 = -0.777146 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.726012633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318357644 Ry :2S 001: 2S -59.244676593 Ry :2PP001: 2P* -50.946673016 Ry :2P 001: 2P -50.029268852 Ry :3S 001: 3S -5.914088651 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 265.105 0.000 0.000 265.105 :1S 002: 1S -860.156798710 Ry :2S 002: 2S -108.289513655 Ry :2PP002: 2P* -96.646019810 Ry :2P 002: 2P -93.958741885 Ry :3S 002: 3S -13.047607458 Ry :3PP002: 3P* -9.136617146 Ry :3P 002: 3P -8.767605068 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255660738 Ry :2S 003: 2S -29.454155136 Ry :2PP003: 2P* -23.783393603 Ry :2P 003: 2P -23.512324433 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.010077 0.000000 14883.057046 14889.067123 :RTO002: 2 39.347924 0.000000 34991.528710 35030.876634 :RTO003: 3 61.080124 0.000000 6037.127715 6098.207839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0754661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1308330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6899263 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2790973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0813016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1290690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2798035 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005145 :DIS : CHARGE DISTANCE ( 0.0012381 for atom 1 spin 1) 0.0007631 :BIG check (qbig,qrms,qtot) 0.413D-03 0.606D-03 0.763D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.01674 DISTAN 0.0001516 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0002844 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.9312 Expected 0.1509 Next 0.0864 All 0.9278 :INFO : Bounds 0.422D-01 0.200D+00 0.116D+01 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 3.964 RED 0.931 PRED 0.151 NEXT 0.086 :INFO : DMIXM and Projections 0.422D-01 0.864D-01 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.124D-03 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.467D-02 |PRATT|= 0.562D-03 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994346 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.790 0.000 0.000 -85.790 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.790 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.790000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE628:628. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45102E+00 :EFG001: EFG = 1.96182 *10**21 V / m**2 V20 TOT/SRF= 1.69899 -0.02503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98091 0.00000 0.00000 -0.98091 0.00000 0.00000 0.00000 -0.98091 0.00000 0.00000 -0.98091 0.00000 0.00000 0.00000 1.96182 0.00000 0.00000 1.96182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.62677 *10**21 V / m**2 V20 TOT/SRF= 2.27485 0.00775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31338 0.00000 0.00000 -1.31338 0.00000 0.00000 0.00000 -1.31338 0.00000 0.00000 -1.31338 0.00000 0.00000 0.00000 2.62677 0.00000 0.00000 2.62677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37886E+00 :EFG003: EFG = -0.82086 *10**21 V / m**2 V20 TOT/SRF= -0.71089 -0.04052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41043 0.00000 0.00000 0.41043 0.00000 0.00000 0.00000 0.41043 0.00000 0.00000 0.41043 0.00000 0.00000 0.00000 -0.82086 0.00000 0.00000 -0.82086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.115 0.000 0.000 -349.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5936646E-02 :DEN : DENSITY INTEGRALS = -6541.714870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08486 -0.08486 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74707 -0.08486 -0.66221 v5,v5c,v5x -0.74707 -0.08486 -0.66221 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76654 v5,v5c,v5x -1.76203 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252437 -3.4252437 -3.4187518 -3.4187518 -3.4186563 :EIG00006: -3.4172189 -2.4782044 -2.0547492 -2.0547492 -2.0546291 :EIG00011: -2.0546291 -2.0545715 -2.0537059 -2.0532904 -2.0532530 :EIG00016: -2.0524469 -2.0521872 -1.0825048 -1.0825048 -1.0812859 :EIG00021: -0.3961963 -0.2535265 0.0990842 0.2382611 0.2509932 :EIG00026: 0.2509932 0.3006280 0.3412970 0.3412970 0.4098229 :EIG00031: 0.4167405 0.4627649 0.4817817 0.4817817 0.5102319 :EIG00036: 0.6163838 0.6657977 0.6657977 0.7163378 0.7707379 :EIG00041: 0.8424895 0.8547494 0.8591326 0.8877765 0.8877765 :EIG00046: 0.9090536 1.1133475 1.1964601 1.1964601 1.2130306 :EIG00051: 1.2539164 1.2539164 1.4579182 1.4732432 1.4738736 :EIG00056: 1.4738736 1.4876773 1.5587033 1.6444182 1.6869676 :EIG00061: 1.8240673 1.8338503 1.8985433 1.8985433 1.9211194 :EIG00066: 1.9211194 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250993 0.282412 2.00000000 :BAN00027: 27 0.263068 0.309262 2.00000000 :BAN00028: 28 0.294280 0.341297 2.00000000 :BAN00029: 29 0.314115 0.374186 2.00000000 :BAN00030: 30 0.349150 0.414349 2.00000000 :BAN00031: 31 0.353536 0.462889 2.00000000 :BAN00032: 32 0.396222 0.470906 2.00000000 :BAN00033: 33 0.402935 0.485111 1.96464081 :BAN00034: 34 0.427698 0.515639 1.74927010 :BAN00035: 35 0.441767 0.567804 0.27615114 :BAN00036: 36 0.465444 0.631893 0.00993796 :BAN00037: 37 0.529074 0.673357 0.00000000 :BAN00038: 38 0.533998 0.737266 0.00000000 :BAN00039: 39 0.675729 0.800618 0.00000000 :BAN00040: 40 0.728042 0.839293 0.00000000 :BAN00041: 41 0.789227 0.889463 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56686 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2474 1.2953 1.1691 2.5105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2524 6.1439 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.022862 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.641249 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279625 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2856 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.778490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723540566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318290353 Ry :2S 001: 2S -59.244605034 Ry :2PP001: 2P* -50.946602935 Ry :2P 001: 2P -50.029198608 Ry :3S 001: 3S -5.913950081 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.116 0.000 0.000 264.116 :1S 002: 1S -860.156817138 Ry :2S 002: 2S -108.289526124 Ry :2PP002: 2P* -96.646032829 Ry :2P 002: 2P -93.958754804 Ry :3S 002: 3S -13.047622457 Ry :3PP002: 3P* -9.136632078 Ry :3P 002: 3P -8.767620052 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255869155 Ry :2S 003: 2S -29.454348419 Ry :2PP003: 2P* -23.783588555 Ry :2P 003: 2P -23.512519278 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009185 0.000000 14883.066390 14889.075575 :RTO002: 2 39.348596 0.000000 34991.528507 35030.877104 :RTO003: 3 61.081672 0.000000 6037.129327 6098.210999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0767810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1296333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902047 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001021 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000741 :DIS : CHARGE DISTANCE ( 0.0002527 for atom 1 spin 1) 0.0001567 :BIG check (qbig,qrms,qtot) 0.842D-04 0.124D-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 10.01687 DISTAN 0.0000370 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000564 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.2223 Expected 0.0864 Next 0.4042 All 0.2006 :INFO : Bounds 0.845D-01 0.200D+00 0.247D+00 0.845D-01 :DIRM : MEMORY 8/8 RESCALE 3.986 RED 0.222 PRED 0.086 NEXT 0.404 :INFO : DMIXM and Projections 0.845D-01 0.404D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.606D-04 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.225D-03 ANGLE= 57.8 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0810695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292968 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903151 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994059 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.999 0.000 0.000 -84.999 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.999 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE629:629. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45103E+00 :EFG001: EFG = 1.96091 *10**21 V / m**2 V20 TOT/SRF= 1.69819 -0.02503 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.98045 0.00000 0.00000 -0.98045 0.00000 0.00000 0.00000 -0.98045 0.00000 0.00000 -0.98045 0.00000 0.00000 0.00000 1.96091 0.00000 0.00000 1.96091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.62778 *10**21 V / m**2 V20 TOT/SRF= 2.27573 0.00776 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31389 0.00000 0.00000 -1.31389 0.00000 0.00000 0.00000 -1.31389 0.00000 0.00000 -1.31389 0.00000 0.00000 0.00000 2.62778 0.00000 0.00000 2.62778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37885E+00 :EFG003: EFG = -0.82146 *10**21 V / m**2 V20 TOT/SRF= -0.71141 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41073 0.00000 0.00000 0.41073 0.00000 0.00000 0.00000 0.41073 0.00000 0.00000 0.41073 0.00000 0.00000 0.00000 -0.82146 0.00000 0.00000 -0.82146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.076 0.000 0.000 -349.076 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4331574E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5937038E-02 :DEN : DENSITY INTEGRALS = -6541.714873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08487 -0.08487 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74708 -0.08487 -0.66221 v5,v5c,v5x -0.74708 -0.08487 -0.66221 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76654 v5,v5c,v5x -1.76203 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252359 -3.4252359 -3.4187439 -3.4187439 -3.4186480 :EIG00006: -3.4172105 -2.4782092 -2.0547531 -2.0547531 -2.0546330 :EIG00011: -2.0546330 -2.0545755 -2.0537099 -2.0532938 -2.0532564 :EIG00016: -2.0524505 -2.0521907 -1.0825105 -1.0825105 -1.0812891 :EIG00021: -0.3961957 -0.2535262 0.0990841 0.2382659 0.2509984 :EIG00026: 0.2509984 0.3006358 0.3413009 0.3413009 0.4098278 :EIG00031: 0.4167474 0.4627726 0.4817875 0.4817875 0.5102396 :EIG00036: 0.6163787 0.6657985 0.6657985 0.7163375 0.7707380 :EIG00041: 0.8424832 0.8547526 0.8591292 0.8877740 0.8877740 :EIG00046: 0.9090573 1.1133471 1.1964614 1.1964614 1.2130293 :EIG00051: 1.2539163 1.2539163 1.4579185 1.4732438 1.4738738 :EIG00056: 1.4738738 1.4876778 1.5587056 1.6444185 1.6869636 :EIG00061: 1.8240686 1.8338520 1.8985423 1.8985423 1.9211202 :EIG00066: 1.9211202 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.250998 0.282413 2.00000000 :BAN00027: 27 0.263072 0.309270 2.00000000 :BAN00028: 28 0.294283 0.341301 2.00000000 :BAN00029: 29 0.314119 0.374194 2.00000000 :BAN00030: 30 0.349157 0.414356 2.00000000 :BAN00031: 31 0.353543 0.462897 2.00000000 :BAN00032: 32 0.396227 0.470906 2.00000000 :BAN00033: 33 0.402942 0.485117 1.96463150 :BAN00034: 34 0.427704 0.515643 1.74926470 :BAN00035: 35 0.441775 0.567808 0.27615343 :BAN00036: 36 0.465446 0.631889 0.00995037 :BAN00037: 37 0.529080 0.673358 0.00000000 :BAN00038: 38 0.534004 0.737267 0.00000000 :BAN00039: 39 0.675730 0.800619 0.00000000 :BAN00040: 40 0.728038 0.839291 0.00000000 :BAN00041: 41 0.789225 0.889460 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97395 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56687 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2222 0.0310 2.1342 4.3332 0.0000 1.2474 1.2953 1.1691 2.5104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3786 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2180 0.3980 0.2524 6.1438 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.023217 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691257 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1485 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1681 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5003 0.2531 0.0645 0.3720 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.640788 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279648 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0428 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2387 0.1000 0.2644 0.2857 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.778566 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723438744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318286153 Ry :2S 001: 2S -59.244600889 Ry :2PP001: 2P* -50.946598827 Ry :2P 001: 2P -50.029194493 Ry :3S 001: 3S -5.913942207 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.094 0.000 0.000 264.094 :1S 002: 1S -860.156822809 Ry :2S 002: 2S -108.289530986 Ry :2PP002: 2P* -96.646037803 Ry :2P 002: 2P -93.958759760 Ry :3S 002: 3S -13.047626421 Ry :3PP002: 3P* -9.136636019 Ry :3P 002: 3P -8.767623974 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255872351 Ry :2S 003: 2S -29.454351800 Ry :2PP003: 2P* -23.783591897 Ry :2P 003: 2P -23.512522622 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.009138 0.000000 14883.067173 14889.076311 :RTO002: 2 39.348680 0.000000 34991.528510 35030.877190 :RTO003: 3 61.081709 0.000000 6037.129455 6098.211164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0768508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1295670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2796479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0810695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1292968 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6903151 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000553 :DIS : CHARGE DISTANCE ( 0.0001960 for atom 1 spin 1) 0.0001213 :BIG check (qbig,qrms,qtot) 0.653D-04 0.962D-04 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 10.01688 DISTAN 0.0000296 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000438 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.7893 Expected 0.4042 Next 0.1034 All 0.7792 :INFO : Bounds 0.108D+00 0.200D+00 0.967D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 0.789 PRED 0.404 NEXT 0.103 :INFO : DMIXM and Projections 0.108D+00 0.103D+00 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.626D-04 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.226D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902939 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.994044 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.982 0.000 0.000 -84.982 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.982 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.982000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE630:630. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.95929 *10**21 V / m**2 V20 TOT/SRF= 1.69680 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97965 0.00000 0.00000 -0.97965 0.00000 0.00000 0.00000 -0.97965 0.00000 0.00000 -0.97965 0.00000 0.00000 0.00000 1.95929 0.00000 0.00000 1.95929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.63253 *10**21 V / m**2 V20 TOT/SRF= 2.27984 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31626 0.00000 0.00000 -1.31626 0.00000 0.00000 0.00000 -1.31626 0.00000 0.00000 -1.31626 0.00000 0.00000 0.00000 2.63253 0.00000 0.00000 2.63253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37884E+00 :EFG003: EFG = -0.82323 *10**21 V / m**2 V20 TOT/SRF= -0.71293 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41161 0.00000 0.00000 0.41161 0.00000 0.00000 0.00000 0.41161 0.00000 0.00000 0.41161 0.00000 0.00000 0.00000 -0.82323 0.00000 0.00000 -0.82323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.132 0.000 0.000 -349.132 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938113E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938113E-02 :DEN : DENSITY INTEGRALS = -6541.714757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76654 v5,v5c,v5x -1.76203 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252078 -3.4252078 -3.4187158 -3.4187158 -3.4186301 :EIG00006: -3.4171926 -2.4782139 -2.0547703 -2.0547703 -2.0546502 :EIG00011: -2.0546502 -2.0545932 -2.0537276 -2.0533092 -2.0532718 :EIG00016: -2.0524660 -2.0522063 -1.0825190 -1.0825190 -1.0812893 :EIG00021: -0.3961957 -0.2535278 0.0990830 0.2382823 0.2510122 :EIG00026: 0.2510122 0.3006643 0.3413114 0.3413114 0.4098395 :EIG00031: 0.4167644 0.4628007 0.4818039 0.4818039 0.5102687 :EIG00036: 0.6163653 0.6657997 0.6657997 0.7163359 0.7707382 :EIG00041: 0.8424702 0.8547630 0.8591235 0.8877718 0.8877718 :EIG00046: 0.9090664 1.1133468 1.1964656 1.1964656 1.2130252 :EIG00051: 1.2539158 1.2539158 1.4579187 1.4732451 1.4738740 :EIG00056: 1.4738740 1.4876798 1.5587135 1.6444199 1.6869538 :EIG00061: 1.8240713 1.8338583 1.8985403 1.8985403 1.9211237 :EIG00066: 1.9211237 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251012 0.282416 2.00000000 :BAN00027: 27 0.263086 0.309297 2.00000000 :BAN00028: 28 0.294291 0.341311 2.00000000 :BAN00029: 29 0.314134 0.374220 2.00000000 :BAN00030: 30 0.349179 0.414373 2.00000000 :BAN00031: 31 0.353563 0.462925 2.00000000 :BAN00032: 32 0.396245 0.470909 2.00000000 :BAN00033: 33 0.402964 0.485134 1.96460161 :BAN00034: 34 0.427720 0.515650 1.74925949 :BAN00035: 35 0.441797 0.567818 0.27615201 :BAN00036: 36 0.465450 0.631877 0.00998689 :BAN00037: 37 0.529100 0.673359 0.00000000 :BAN00038: 38 0.534025 0.737271 0.00000000 :BAN00039: 39 0.675730 0.800621 0.00000000 :BAN00040: 40 0.728029 0.839290 0.00000000 :BAN00041: 41 0.789219 0.889457 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1342 4.3332 0.0000 1.2474 1.2952 1.1690 2.5104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2524 6.1436 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.020621 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5004 0.2532 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.639238 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279706 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2933 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2644 0.2857 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.778776 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723169006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318274970 Ry :2S 001: 2S -59.244590670 Ry :2PP001: 2P* -50.946588634 Ry :2P 001: 2P -50.029184288 Ry :3S 001: 3S -5.913917894 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.124 0.000 0.000 264.124 :1S 002: 1S -860.156847274 Ry :2S 002: 2S -108.289552259 Ry :2PP002: 2P* -96.646059527 Ry :2P 002: 2P -93.958781415 Ry :3S 002: 3S -13.047643857 Ry :3PP002: 3P* -9.136653356 Ry :3P 002: 3P -8.767641224 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255862831 Ry :2S 003: 2S -29.454344960 Ry :2PP003: 2P* -23.783584650 Ry :2P 003: 2P -23.512515405 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008993 0.000000 14883.070411 14889.079404 :RTO002: 2 39.349031 0.000000 34991.528432 35030.877464 :RTO003: 3 61.081710 0.000000 6037.130006 6098.211716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902939 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DIS : CHARGE DISTANCE ( 0.0000176 for atom 1 spin 1) 0.0000096 :BIG check (qbig,qrms,qtot) 0.587D-05 0.825D-05 0.965D-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 10.01688 DISTAN 0.0000063 :CHARG: CLM CHARGE TOTAL 4.51107 DISTAN 0.0000042 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 485 :INFO : Reduction 0.1646 Expected 0.1034 Next 0.8110 All 0.1072 :INFO : Bounds 0.217D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.772 RED 0.165 PRED 0.103 NEXT 0.811 :INFO : DMIXM and Projections 0.123D+00 0.811D+00 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.143D-04 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.659D-04 |PRATT|= 0.274D-04 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902934 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.993997 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 85.008 0.000 0.000 -85.008 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -85.008 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -85.008000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Ca122.scf0 -------- --------- :ITE631:631. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.95922 *10**21 V / m**2 V20 TOT/SRF= 1.69673 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97961 0.00000 0.00000 -0.97961 0.00000 0.00000 0.00000 -0.97961 0.00000 0.00000 -0.97961 0.00000 0.00000 0.00000 1.95922 0.00000 0.00000 1.95922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19987E+00 :EFG002: EFG = 2.63267 *10**21 V / m**2 V20 TOT/SRF= 2.27996 0.00777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31633 0.00000 0.00000 -1.31633 0.00000 0.00000 0.00000 -1.31633 0.00000 0.00000 -1.31633 0.00000 0.00000 0.00000 2.63267 0.00000 0.00000 2.63267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.37883E+00 :EFG003: EFG = -0.82346 *10**21 V / m**2 V20 TOT/SRF= -0.71314 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41173 0.00000 0.00000 0.41173 0.00000 0.00000 0.00000 0.41173 0.00000 0.00000 0.41173 0.00000 0.00000 0.00000 -0.82346 0.00000 0.00000 -0.82346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.105 0.000 0.000 -349.105 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938256E-02 :DEN : DENSITY INTEGRALS = -6541.714822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08490 -0.08490 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99550 -0.99550 :VZERO:v0,v0c,v0x -0.74710 -0.08490 -0.66220 v5,v5c,v5x -0.74710 -0.08490 -0.66220 :VZERY:v0,v0c,v0x -1.76203 -0.99550 -0.76654 v5,v5c,v5x -1.76203 -0.99550 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569 ------- Ca122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4250 E(BOTTOM)= -3.460 E(TOP)= -3.390 LOCAL ORBITAL :E2_0001: E( 2)= 0.3750 E(BOTTOM)= 0.130 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0650 E(BOTTOM)= -2.130 E(TOP)= -2.000 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.220 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5025 E(BOTTOM)= -2.630 E(TOP)= -2.375 LOCAL ORBITAL :E1_0003: E( 1)= -1.1150 E(BOTTOM)= -1.350 E(TOP)= -0.880 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 655LOs: 62 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4252061 -3.4252061 -3.4187142 -3.4187142 -3.4186286 :EIG00006: -3.4171911 -2.4782154 -2.0547700 -2.0547700 -2.0546499 :EIG00011: -2.0546499 -2.0545928 -2.0537272 -2.0533088 -2.0532714 :EIG00016: -2.0524657 -2.0522060 -1.0825207 -1.0825207 -1.0812905 :EIG00021: -0.3961952 -0.2535274 0.0990833 0.2382835 0.2510133 :EIG00026: 0.2510133 0.3006660 0.3413123 0.3413123 0.4098404 :EIG00031: 0.4167656 0.4628024 0.4818050 0.4818050 0.5102703 :EIG00036: 0.6163642 0.6658000 0.6658000 0.7163359 0.7707386 :EIG00041: 0.8424687 0.8547637 0.8591226 0.8877710 0.8877710 :EIG00046: 0.9090671 1.1133464 1.1964659 1.1964659 1.2130252 :EIG00051: 1.2539159 1.2539159 1.4579190 1.4732452 1.4738741 :EIG00056: 1.4738741 1.4876800 1.5587140 1.6444200 1.6869530 :EIG00061: 1.8240715 1.8338585 1.8985401 1.8985401 1.9211237 :EIG00066: 1.9211237 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Ca122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.251013 0.282417 2.00000000 :BAN00027: 27 0.263087 0.309299 2.00000000 :BAN00028: 28 0.294291 0.341312 2.00000000 :BAN00029: 29 0.314135 0.374222 2.00000000 :BAN00030: 30 0.349181 0.414374 2.00000000 :BAN00031: 31 0.353565 0.462926 2.00000000 :BAN00032: 32 0.396246 0.470909 2.00000000 :BAN00033: 33 0.402965 0.485135 1.96460172 :BAN00034: 34 0.427721 0.515651 1.74926415 :BAN00035: 35 0.441798 0.567818 0.27615659 :BAN00036: 36 0.465450 0.631876 0.00998980 :BAN00037: 37 0.529101 0.673360 0.00000000 :BAN00038: 38 0.534026 0.737271 0.00000000 :BAN00039: 39 0.675730 0.800621 0.00000000 :BAN00040: 40 0.728028 0.839290 0.00000000 :BAN00041: 41 0.789219 0.889456 0.00000000 Energy to separate low and high energystates: 0.04908 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97397 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56689 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.130248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4017 6.4674 6.2220 0.0310 2.1342 4.3332 0.0000 1.2474 1.2952 1.1690 2.5104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0959 -0.3373 6.0694 -3.3785 0.0784 -0.3277 0.0069 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2181 0.3980 0.2524 6.1436 0.3934 0.0241 0.3050 :VZZ001: EFG INSIDE SPHERE 1 = 2.020597 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.691330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1486 1.512610.0175 0.0105 0.4925 1.0201 0.0000 2.0058 2.0047 2.0033 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0582 -0.2941 0.0123 -0.4410 9.9529 -2.0538 0.0003 -2.1682 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0903 0.2787 1.5004 0.2532 0.0645 0.3721 0.0102 0.3958 :VZZ002: EFG INSIDE SPHERE 2 = 2.639192 UP TO R = 2.08000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.279711 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0562 5.9188 0.2934 0.0100 1.9739 3.9449 0.0000 0.0531 0.0623 0.0429 0.1351 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9866 -2.4711 5.8188 -1.0817 0.0076 -0.2889 0.0008 -0.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0695 0.2388 0.1000 0.2644 0.2857 0.3342 0.0092 0.3188 :VZZ003: EFG INSIDE SPHERE 3 = -0.778802 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -86.723127353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.9613059295 = 26.2710868807 sum_i Sigma_oo(i)*n(i)/2= 82.5294045322 *n/2= 82.5399965009 :EORB -0.673055158824 ------- Ca122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.318274277 Ry :2S 001: 2S -59.244589786 Ry :2PP001: 2P* -50.946587775 Ry :2P 001: 2P -50.029183426 Ry :3S 001: 3S -5.913916313 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 264.109 0.000 0.000 264.109 :1S 002: 1S -860.156846413 Ry :2S 002: 2S -108.289551464 Ry :2PP002: 2P* -96.646058712 Ry :2P 002: 2P -93.958780602 Ry :3S 002: 3S -13.047643481 Ry :3PP002: 3P* -9.136652984 Ry :3P 002: 3P -8.767640861 Ry 3.ATOM Ca1 4 CORE STATES :1S 003: 1S -289.255864884 Ry :2S 003: 2S -29.454346757 Ry :2PP003: 2P* -23.783586476 Ry :2P 003: 2P -23.512517229 Ry ------- Ca122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.008984 0.000000 14883.070633 14889.079617 :RTO002: 2 39.349034 0.000000 34991.528423 35030.877457 :RTO003: 3 61.081725 0.000000 6037.130040 6098.211764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.0770732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902973 :NTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 138.00000 137.99608 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.0809946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000121 for atom 1 spin 1) 0.0000073 :BIG check (qbig,qrms,qtot) 0.403D-05 0.584D-05 0.725D-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 10.01689 DISTAN 0.0000051 :CHARG: CLM CHARGE TOTAL 4.51108 DISTAN 0.0000026 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 486 :INFO : Reduction 0.7311 Expected 0.8110 Next 0.4403 All 0.6808 :INFO : Bounds 0.181D+00 0.200D+00 0.227D+00 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 3.389 RED 0.731 PRED 0.811 NEXT 0.440 :INFO : DMIXM and Projections 0.181D+00 0.440D+00 :DIRP : |BROYD|= 0.688D-04 |PRATT|= 0.154D-04 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.267D-04 ANGLE= 20.2 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.0809926 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1293528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.6902946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 18.2797127 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 138.00000 138.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15496.993994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 84.996 0.000 0.000 -84.996 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -84.996 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -84.996000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces